forked from lijiext/lammps
112263 lines
3.9 MiB
112263 lines
3.9 MiB
LAMMPS (13 Oct 2016)
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# Monte Carlo relaxation of perturbed 2d hex lattice
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# set these parameters
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# make sure neigh skin > 2*deltamove
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variable iter loop 3000 # number of Monte Carlo moves
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variable deltaperturb equal 0.2 # max size of initial perturbation per dim
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variable deltamove equal 0.1 # max size of MC move in one dimension
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variable density equal 1.0 # reduced LJ density of atoms on lattice
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variable kT equal 0.05 # effective T in Boltzmann factor
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variable seed equal 582783 # RNG seed
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# problem setup
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units lj
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atom_style atomic
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atom_modify map array sort 0 0.0
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dimension 2
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lattice hex ${density}
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lattice hex 1
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Lattice spacing in x,y,z = 1.07457 1.86121 1.07457
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region box block 0 10 0 5 -0.5 0.5
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create_box 1 box
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Created orthogonal box = (0 0 -0.537285) to (10.7457 9.30605 0.537285)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 100 atoms
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mass 1 1.0
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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pair_modify shift yes
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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variable e equal pe
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# run 0 to get energy of perfect lattice
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# emin = minimum energy
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run 0
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4 -> bins = 8 7 1
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Memory usage per processor = 2.35582 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -2.9871562 0 -2.9871562 5.8100167
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Loop time of 9.53674e-07 on 1 procs for 0 steps with 100 atoms
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0.0% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 9.537e-07 | | |100.00
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Nlocal: 100 ave 100 max 100 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 164 ave 164 max 164 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 900 ave 900 max 900 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 900
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Ave neighs/atom = 9
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Neighbor list builds = 0
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Dangerous builds = 0
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variable emin equal $e
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variable emin equal -2.98715616447945
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# disorder the system
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# estart = initial energy
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variable x atom x+v_deltaperturb*random(-1.0,1.0,${seed})
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variable x atom x+v_deltaperturb*random(-1.0,1.0,582783)
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variable y atom y+v_deltaperturb*random(-1.0,1.0,${seed})
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variable y atom y+v_deltaperturb*random(-1.0,1.0,582783)
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set group all x v_x
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100 settings made for x
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set group all y v_y
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100 settings made for y
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#dump 1 all atom 25 dump.mc
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#dump 2 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.0
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#dump_modify 2 pad 5
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#dump 3 all movie 25 movie.mpg type type # zoom 1.6 adiam 1.0
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#dump_modify 3 pad 5
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variable elast equal $e
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variable elast equal -2.98715616447945
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thermo_style custom step v_emin v_elast pe
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run 0
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
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Memory usage per processor = 2.35582 Mbytes
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Step v_emin v_elast PotEng
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0 -2.9871562 -2.9871562 19.87543
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Loop time of 0 on 1 procs for 0 steps with 100 atoms
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0.0% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 0 | | | 0.00
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Nlocal: 100 ave 100 max 100 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 143 ave 143 max 143 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1136 ave 1136 max 1136 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1136
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Ave neighs/atom = 11.36
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Neighbor list builds = 0
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Dangerous builds = 0
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variable estart equal $e
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variable estart equal 19.8754304552668
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variable elast equal $e
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variable elast equal 19.8754304552668
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# loop over Monte Carlo moves
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variable naccept equal 0
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variable increment equal v_naccept+1
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variable irandom equal floor(atoms*random(0.0,1.0,${seed})+1)
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variable irandom equal floor(atoms*random(0.0,1.0,582783)+1)
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variable rn equal random(0.0,1.0,${seed})
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variable rn equal random(0.0,1.0,582783)
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variable boltzfactor equal "exp(atoms*(v_elast - v_e) / v_kT)"
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variable xnew equal x[v_i]+v_deltamove*random(-1.0,1.0,${seed})
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variable xnew equal x[v_i]+v_deltamove*random(-1.0,1.0,582783)
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variable ynew equal y[v_i]+v_deltamove*random(-1.0,1.0,${seed})
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variable ynew equal y[v_i]+v_deltamove*random(-1.0,1.0,582783)
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variable xi equal x[v_i]
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variable yi equal y[v_i]
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label loop
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variable i equal ${irandom}
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variable i equal 67
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variable x0 equal ${xi}
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variable x0 equal 3.31983859300175
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variable y0 equal ${yi}
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variable y0 equal 5.53878562395769
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set atom $i x ${xnew}
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set atom 67 x ${xnew}
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set atom 67 x 3.35001522063771
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1 settings made for x
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set atom $i y ${ynew}
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set atom 67 y ${ynew}
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set atom 67 y 5.45133864824968
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1 settings made for y
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run 1 pre no post no
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Step v_emin v_elast PotEng
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0 -2.9871562 19.87543 19.87543
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1 -2.9871562 19.87543 19.875171
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Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
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0.0% CPU use with 1 MPI tasks x no OpenMP threads
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if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
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variable elast equal $e
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variable elast equal 19.8751706852663
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variable naccept equal ${increment}
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variable naccept equal 1
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next iter
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jump SELF loop
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variable i equal ${irandom}
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variable i equal 85
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variable x0 equal ${xi}
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variable x0 equal 2.09856477419243
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variable y0 equal ${yi}
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variable y0 equal 7.42882086363101
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set atom $i x ${xnew}
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set atom 85 x ${xnew}
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set atom 85 x 2.02981423775063
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1 settings made for x
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set atom $i y ${ynew}
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set atom 85 y ${ynew}
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set atom 85 y 7.522526231673
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1 settings made for y
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run 1 pre no post no
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Step v_emin v_elast PotEng
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1 -2.9871562 19.875171 19.875171
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2 -2.9871562 19.875171 20.093202
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Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
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0.0% CPU use with 1 MPI tasks x no OpenMP threads
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if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
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set atom $i x ${x0}
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set atom 85 x ${x0}
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set atom 85 x 2.09856477419243
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1 settings made for x
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set atom $i y ${y0}
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set atom 85 y ${y0}
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set atom 85 y 7.42882086363101
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1 settings made for y
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next iter
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jump SELF loop
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variable i equal ${irandom}
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variable i equal 22
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variable x0 equal ${xi}
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variable x0 equal 0.719713945785428
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variable y0 equal ${yi}
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variable y0 equal 2.71912268372872
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set atom $i x ${xnew}
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set atom 22 x ${xnew}
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set atom 22 x 0.722218807140256
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1 settings made for x
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set atom $i y ${ynew}
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set atom 22 y ${ynew}
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set atom 22 y 2.76135655614236
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1 settings made for y
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run 1 pre no post no
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Step v_emin v_elast PotEng
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2 -2.9871562 19.875171 20.093202
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3 -2.9871562 19.875171 19.883001
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Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
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0.0% CPU use with 1 MPI tasks x no OpenMP threads
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if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
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set atom $i x ${x0}
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set atom 22 x ${x0}
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set atom 22 x 0.719713945785428
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1 settings made for x
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set atom $i y ${y0}
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set atom 22 y ${y0}
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set atom 22 y 2.71912268372872
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1 settings made for y
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next iter
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jump SELF loop
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variable i equal ${irandom}
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variable i equal 37
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variable x0 equal ${xi}
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variable x0 equal 8.57807252564852
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variable y0 equal ${yi}
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variable y0 equal 1.80887765071458
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set atom $i x ${xnew}
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set atom 37 x ${xnew}
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set atom 37 x 8.51145575204317
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1 settings made for x
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set atom $i y ${ynew}
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set atom 37 y ${ynew}
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set atom 37 y 1.77417989156312
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1 settings made for y
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run 1 pre no post no
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Step v_emin v_elast PotEng
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3 -2.9871562 19.875171 19.883001
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4 -2.9871562 19.875171 19.834909
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Loop time of 3.88622e-05 on 1 procs for 1 steps with 100 atoms
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0.0% CPU use with 1 MPI tasks x no OpenMP threads
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if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
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variable elast equal $e
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variable elast equal 19.8349085700656
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variable naccept equal ${increment}
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variable naccept equal 2
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next iter
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jump SELF loop
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variable i equal ${irandom}
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variable i equal 10
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variable x0 equal ${xi}
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variable x0 equal 4.92003243803321
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variable y0 equal ${yi}
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variable y0 equal 0.999847026574939
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set atom $i x ${xnew}
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set atom 10 x ${xnew}
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set atom 10 x 4.86377175688087
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1 settings made for x
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set atom $i y ${ynew}
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set atom 10 y ${ynew}
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set atom 10 y 0.979123874414294
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1 settings made for y
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run 1 pre no post no
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Step v_emin v_elast PotEng
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4 -2.9871562 19.834909 19.834909
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5 -2.9871562 19.834909 19.816168
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Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
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0.0% CPU use with 1 MPI tasks x no OpenMP threads
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if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
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variable elast equal $e
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variable elast equal 19.816167909403
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variable naccept equal ${increment}
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variable naccept equal 3
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next iter
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jump SELF loop
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variable i equal ${irandom}
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variable i equal 43
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variable x0 equal ${xi}
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variable x0 equal 1.1098904760664
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variable y0 equal ${yi}
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variable y0 equal 3.65244479937684
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set atom $i x ${xnew}
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set atom 43 x ${xnew}
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set atom 43 x 1.0444017084425
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1 settings made for x
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set atom $i y ${ynew}
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set atom 43 y ${ynew}
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set atom 43 y 3.71522757573259
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1 settings made for y
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run 1 pre no post no
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Step v_emin v_elast PotEng
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5 -2.9871562 19.816168 19.816168
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6 -2.9871562 19.816168 19.778169
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Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
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0.0% CPU use with 1 MPI tasks x no OpenMP threads
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if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
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variable elast equal $e
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variable elast equal 19.778168827336
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variable naccept equal ${increment}
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variable naccept equal 4
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next iter
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jump SELF loop
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variable i equal ${irandom}
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variable i equal 58
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variable x0 equal ${xi}
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variable x0 equal 9.04925338942558
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variable y0 equal ${yi}
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variable y0 equal 4.83641620034143
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set atom $i x ${xnew}
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set atom 58 x ${xnew}
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set atom 58 x 9.14046787936241
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1 settings made for x
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set atom $i y ${ynew}
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set atom 58 y ${ynew}
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set atom 58 y 4.91141740435526
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1 settings made for y
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run 1 pre no post no
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Step v_emin v_elast PotEng
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6 -2.9871562 19.778169 19.778169
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7 -2.9871562 19.778169 19.724242
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Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
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0.0% CPU use with 1 MPI tasks x no OpenMP threads
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if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
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variable elast equal $e
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variable elast equal 19.7242418002834
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variable naccept equal ${increment}
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variable naccept equal 5
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next iter
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jump SELF loop
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variable i equal ${irandom}
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variable i equal 62
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variable x0 equal ${xi}
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variable x0 equal 0.691218562522794
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variable y0 equal ${yi}
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variable y0 equal 6.6783623887681
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set atom $i x ${xnew}
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set atom 62 x ${xnew}
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set atom 62 x 0.687206132808591
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1 settings made for x
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set atom $i y ${ynew}
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set atom 62 y ${ynew}
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set atom 62 y 6.71973626152506
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1 settings made for y
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run 1 pre no post no
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Step v_emin v_elast PotEng
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7 -2.9871562 19.724242 19.724242
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8 -2.9871562 19.724242 19.728461
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Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
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0.0% CPU use with 1 MPI tasks x no OpenMP threads
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if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
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set atom $i x ${x0}
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set atom 62 x ${x0}
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set atom 62 x 0.691218562522794
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1 settings made for x
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set atom $i y ${y0}
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set atom 62 y ${y0}
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set atom 62 y 6.6783623887681
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1 settings made for y
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next iter
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jump SELF loop
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variable i equal ${irandom}
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variable i equal 41
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variable x0 equal ${xi}
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variable x0 equal 10.6696014960461
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variable y0 equal ${yi}
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variable y0 equal 3.80356412692201
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set atom $i x ${xnew}
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set atom 41 x ${xnew}
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set atom 41 x 10.6088752349072
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1 settings made for x
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set atom $i y ${ynew}
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set atom 41 y ${ynew}
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set atom 41 y 3.8839279727472
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1 settings made for y
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run 1 pre no post no
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Step v_emin v_elast PotEng
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8 -2.9871562 19.724242 19.728461
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9 -2.9871562 19.724242 20.466811
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Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
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0.0% CPU use with 1 MPI tasks x no OpenMP threads
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if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
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set atom $i x ${x0}
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set atom 41 x ${x0}
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set atom 41 x 10.6696014960461
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1 settings made for x
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set atom $i y ${y0}
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set atom 41 y ${y0}
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set atom 41 y 3.80356412692201
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1 settings made for y
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next iter
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jump SELF loop
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variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.54691466807443
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.42711579745012
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.50041027783471
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.47833287661272
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
9 -2.9871562 19.724242 20.466811
|
|
10 -2.9871562 19.724242 19.599
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 19.5990001780311
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 6
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.65866128086825
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.87525559636453
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.60067266106387
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.86601213189462
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
10 -2.9871562 19.599 19.599
|
|
11 -2.9871562 19.599 19.625342
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.65866128086825
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.87525559636453
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.899675980407526
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0629464387893677
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.885172382194331
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 0.0248975276947021
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
11 -2.9871562 19.599 19.625342
|
|
12 -2.9871562 19.599 19.596566
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 19.5965661780388
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 7
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.91530903855011
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.11940745900902
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.93296931067154
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 1.16690846275124
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
12 -2.9871562 19.596566 19.596566
|
|
13 -2.9871562 19.596566 19.619881
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.91530903855011
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 1.11940745900902
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.31418604373056
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0189682483673096
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.27208027361947
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 0.072885262966156
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
13 -2.9871562 19.596566 19.619881
|
|
14 -2.9871562 19.596566 19.713104
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.31418604373056
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.0189682483673096
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.3520849827787
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.4551667644166
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.4168390993139
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.54333410994044
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
14 -2.9871562 19.596566 19.713104
|
|
15 -2.9871562 19.596566 19.585059
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 19.585058825033
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 8
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55511315026705
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.1494782041344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.59039665618364
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.09379884708255
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
15 -2.9871562 19.585059 19.585059
|
|
16 -2.9871562 19.585059 19.670395
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.55511315026705
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.1494782041344
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.87383556564284
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.03382689546379
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.83154005010558
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 1.03624491285118
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
16 -2.9871562 19.585059 19.670395
|
|
17 -2.9871562 19.585059 19.251621
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 19.2516210599203
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 9
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.01025660871802
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.54333757893076
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.92266065716086
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.62030437723627
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
17 -2.9871562 19.251621 19.251621
|
|
18 -2.9871562 19.251621 19.291111
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 5.01025660871802
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.54333757893076
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.53573410709334
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.500105766
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.57122090061141
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.51594142073557
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
18 -2.9871562 19.251621 19.291111
|
|
19 -2.9871562 19.251621 19.124928
|
|
Loop time of 3.91006e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 19.1249278346859
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 10
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.39024022657644
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.48026459162432
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.43141517479192
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.56478210632998
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
19 -2.9871562 19.124928 19.124928
|
|
20 -2.9871562 19.124928 19.070456
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 19.0704555558795
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 11
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.0883078245227
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.34910107769069
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.05518697777435
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.4427619925886
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
20 -2.9871562 19.070456 19.070456
|
|
21 -2.9871562 19.070456 19.073796
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 7.0883078245227
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.34910107769069
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.23512814441587
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.4514672311809
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
21 -2.9871562 19.070456 19.073796
|
|
22 -2.9871562 19.070456 19.11176
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.99629238485633
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.89414590569833
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 5.01660313247977
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.96598122092584
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
22 -2.9871562 19.070456 19.11176
|
|
23 -2.9871562 19.070456 19.117671
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.99629238485633
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.89414590569833
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.22011345068322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54479777758318
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.14360496441231
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.58843240683275
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
23 -2.9871562 19.070456 19.117671
|
|
24 -2.9871562 19.070456 19.074151
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.22011345068322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.54479777758318
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.2201821148286
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.21731802143153
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.16465403436519
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.25818215526637
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
24 -2.9871562 19.070456 19.074151
|
|
25 -2.9871562 19.070456 18.515789
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 18.5157889451195
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 12
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.57122090061141
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.51594142073557
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.47387929161025
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.48001798743174
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
25 -2.9871562 18.515789 18.515789
|
|
26 -2.9871562 18.515789 19.13036
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.57122090061141
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.51594142073557
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.35441081046182
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.03853301189011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.40621244429666
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 2.0462150373227
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
26 -2.9871562 18.515789 19.13036
|
|
27 -2.9871562 18.515789 17.937864
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 17.937864254582
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 13
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.29210563102628
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.44114682998919
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
27 -2.9871562 17.937864 17.937864
|
|
28 -2.9871562 17.937864 17.956965
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.14046787936241
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.91141740435526
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.21031779963524
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.89201650971338
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
28 -2.9871562 17.937864 17.956965
|
|
29 -2.9871562 17.937864 17.932203
|
|
Loop time of 8.10623e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 17.9322028336925
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 14
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71809613902999
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45324923531046
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.65725789268447
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.50960343615046
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
29 -2.9871562 17.932203 17.932203
|
|
30 -2.9871562 17.932203 17.93442
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.71809613902999
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.45324923531046
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.76917257507277
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.98904126855233
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.86858709056807
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.95837806435922
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
30 -2.9871562 17.932203 17.93442
|
|
31 -2.9871562 17.932203 18.035828
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.76917257507277
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.98904126855233
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.52707438865567
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.99075993678635
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.47277832427884
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 2.00024406097001
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
31 -2.9871562 17.932203 18.035828
|
|
32 -2.9871562 17.932203 17.784445
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 17.7844447623833
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 15
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.06676752287895
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.34106284297999
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.1440482588485
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.36340260423716
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
32 -2.9871562 17.784445 17.784445
|
|
33 -2.9871562 17.784445 17.692888
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 17.6928883978573
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 16
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.27723546424772
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.22775135743945
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 9.3120599697861
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
33 -2.9871562 17.692888 17.692888
|
|
34 -2.9871562 17.692888 17.679107
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 17.6791071684474
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 17
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.74866355538149
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.808928366411059
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.79875581145068
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.772582419622272
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
34 -2.9871562 17.679107 17.679107
|
|
35 -2.9871562 17.679107 19.412672
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.74866355538149
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.808928366411059
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30660796562101
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.55641617720324
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.37099469104673
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.65502952282625
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
35 -2.9871562 17.679107 19.412672
|
|
36 -2.9871562 17.679107 17.564301
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 17.5643012965518
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 18
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.09745645482532
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.65534045235148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 6.07316641767017
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.61742822662821
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
36 -2.9871562 17.564301 17.564301
|
|
37 -2.9871562 17.564301 17.084321
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 17.0843208121854
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 19
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01283839343883
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.39706618324747
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.07761350272991
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.34006187454691
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
37 -2.9871562 17.084321 17.084321
|
|
38 -2.9871562 17.084321 18.06914
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.01283839343883
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.39706618324747
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.32428281027824
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.640500294889
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.38390898425133
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.55098098489144
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
38 -2.9871562 17.084321 18.06914
|
|
39 -2.9871562 17.084321 18.393968
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.32428281027824
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.640500294889
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.31418604373056
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0189682483673096
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.29888965605814
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 0.0863850116729737
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
39 -2.9871562 17.084321 18.393968
|
|
40 -2.9871562 17.084321 17.191907
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.31418604373056
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.0189682483673096
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.05527156868621
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.53311400765344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.02028425017044
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.49638266915247
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
40 -2.9871562 17.084321 17.191907
|
|
41 -2.9871562 17.084321 17.115815
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.05527156868621
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.53311400765344
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.8571848150014
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.822012730348437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.86131451089374
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.740698393094867
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
41 -2.9871562 17.084321 17.115815
|
|
42 -2.9871562 17.084321 17.252873
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.8571848150014
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.822012730348437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.31418604373056
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0189682483673096
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.31983832835275
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y -0.0248208999633789
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
42 -2.9871562 17.084321 17.252873
|
|
43 -2.9871562 17.084321 17.066264
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 17.0662643354193
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 20
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.91530903855011
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.11940745900902
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.85535389462158
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 1.0833966691378
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
43 -2.9871562 17.066264 17.066264
|
|
44 -2.9871562 17.066264 17.057026
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 17.057026355521
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 21
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.84272302905207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.33777378715571
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.79234360972529
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.42946973957118
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
44 -2.9871562 17.057026 17.057026
|
|
45 -2.9871562 17.057026 16.843591
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 16.8435907942567
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 22
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20307075738469
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.20901408899158
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.16256167649785
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 9.14184566247791
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
45 -2.9871562 16.843591 16.843591
|
|
46 -2.9871562 16.843591 18.617009
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.20307075738469
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 9.20901408899158
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.921552959281733
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.62894815531039
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 0.896000686485102
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.60953246679568
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
46 -2.9871562 16.843591 18.617009
|
|
47 -2.9871562 16.843591 16.445061
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 16.4450605937769
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 23
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.41438506681692
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.98046206615037
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.39196330148946
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 2.04386005780762
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
47 -2.9871562 16.445061 16.445061
|
|
48 -2.9871562 16.445061 17.257636
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 35 x ${x0}
|
|
set atom 35 x 7.41438506681692
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 35 y ${y0}
|
|
set atom 35 y 1.98046206615037
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.21031779963524
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.89201650971338
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.19671131093056
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.96256972903177
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
48 -2.9871562 16.445061 17.257636
|
|
49 -2.9871562 16.445061 16.489479
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.21031779963524
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.89201650971338
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.02839840968304
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.71279270594316
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 0.976716128188898
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.65420879070955
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
49 -2.9871562 16.445061 16.489479
|
|
50 -2.9871562 16.445061 16.408654
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 16.4086538722685
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 24
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.37631308554727
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.36138624277377
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.39294121979791
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.42644421186709
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
50 -2.9871562 16.408654 16.408654
|
|
51 -2.9871562 16.408654 16.122104
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 16.1221040480217
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 25
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.9432972490678
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.61277595731118
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.01059742568828
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.53279972049096
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
51 -2.9871562 16.122104 16.122104
|
|
52 -2.9871562 16.122104 16.135223
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 7.9432972490678
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.61277595731118
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72210182467585
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.743234502996
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.71409282008296
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.80584219666818
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
52 -2.9871562 16.122104 16.135223
|
|
53 -2.9871562 16.122104 16.055103
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2380.7% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 16.0551027060988
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 26
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.52176420846407
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.75549187605577
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.50292923608248
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.70168124382692
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
53 -2.9871562 16.055103 16.055103
|
|
54 -2.9871562 16.055103 15.919408
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 15.9194082271283
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 27
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1794071558973
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.92664810391763
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1943303588887
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.96711560460427
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
54 -2.9871562 15.919408 15.919408
|
|
55 -2.9871562 15.919408 16.097649
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1794071558973
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.92664810391763
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.70685690521975
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.57956161850854
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.61105832934161
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.50049876326486
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
55 -2.9871562 15.919408 16.097649
|
|
56 -2.9871562 15.919408 15.829413
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 15.8294126732767
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 28
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.07316641767017
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.61742822662821
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 6.05597597320072
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.6133103562974
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
56 -2.9871562 15.829413 15.829413
|
|
57 -2.9871562 15.829413 15.808217
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 15.808217339173
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 29
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.36135188181173
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.154561471939087
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.40439954836141
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.238874340057373
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
57 -2.9871562 15.808217 15.808217
|
|
58 -2.9871562 15.808217 15.864804
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.36135188181173
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.154561471939087
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.05527156868621
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.53311400765344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.01640323677703
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.60422450655862
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
58 -2.9871562 15.808217 15.864804
|
|
59 -2.9871562 15.808217 15.817571
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.05527156868621
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.53311400765344
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2862324360868
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.57200613373682
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.1877771977445
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.48406249636575
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
59 -2.9871562 15.808217 15.817571
|
|
60 -2.9871562 15.808217 15.700676
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 15.7006759604578
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 30
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.17682720501634
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.78538526675767
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.16004684050294
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.69950210235184
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
60 -2.9871562 15.700676 15.700676
|
|
61 -2.9871562 15.700676 16.255007
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.17682720501634
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.78538526675767
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.99629238485633
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.89414590569833
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.92452969192802
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.87330106469491
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
61 -2.9871562 15.700676 16.255007
|
|
62 -2.9871562 15.700676 15.678683
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 15.6786834685776
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 31
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.48253180264112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83061694285935
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.39330142019865
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.86790424964493
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
62 -2.9871562 15.678683 15.678683
|
|
63 -2.9871562 15.678683 16.142272
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.48253180264112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.83061694285935
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.59728396335508
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.82835243506563
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
63 -2.9871562 15.678683 16.142272
|
|
64 -2.9871562 15.678683 16.399166
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.50292923608248
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.70168124382692
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.50696252742235
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.69319788162904
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
64 -2.9871562 15.678683 16.399166
|
|
65 -2.9871562 15.678683 15.653887
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 15.6538869035135
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 32
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.22457233985119
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83873361728257
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.28295802195721
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.93527294776505
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
65 -2.9871562 15.653887 15.653887
|
|
66 -2.9871562 15.653887 15.791721
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.22457233985119
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.83873361728257
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.69912415623446
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.28526519455012
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.60833325266619
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.19496456302699
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
66 -2.9871562 15.653887 15.791721
|
|
67 -2.9871562 15.653887 15.746238
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.69912415623446
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.28526519455012
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20307075738469
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.20901408899158
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.22592073440114
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 9.17865097034305
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
67 -2.9871562 15.653887 15.746238
|
|
68 -2.9871562 15.653887 15.88039
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.20307075738469
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 9.20901408899158
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.47277832427884
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.00024406097001
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.44531484046842
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 2.01137088916367
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
68 -2.9871562 15.653887 15.88039
|
|
69 -2.9871562 15.653887 15.619008
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 15.6190081436482
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 33
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54015185116407
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.168617224693298
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.45775363920805
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.216169250011444
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
69 -2.9871562 15.619008 15.619008
|
|
70 -2.9871562 15.619008 15.74545
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.54015185116407
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.168617224693298
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.597638221183683
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.891803069818347
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.572734029689695
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.878126867521136
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
70 -2.9871562 15.619008 15.74545
|
|
71 -2.9871562 15.619008 15.661858
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.597638221183683
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.891803069818347
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.79234360972529
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.42946973957118
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.74200649777537
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.32967373050746
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
71 -2.9871562 15.619008 15.661858
|
|
72 -2.9871562 15.619008 15.544182
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 15.5441819243733
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 34
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.0444017084425
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71522757573259
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.04860306103878
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.65718537135255
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
72 -2.9871562 15.544182 15.544182
|
|
73 -2.9871562 15.544182 15.549793
|
|
Loop time of 4.22001e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2369.7% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.0444017084425
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.71522757573259
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.53735357362997
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.25324172106051
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.54873728592168
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.27825465526843
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
73 -2.9871562 15.544182 15.549793
|
|
74 -2.9871562 15.544182 15.346422
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 15.3464223960326
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 35
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.41438506681692
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.98046206615037
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.35008210975897
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.97732270143098
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
74 -2.9871562 15.346422 15.346422
|
|
75 -2.9871562 15.346422 15.331607
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 15.3316072264054
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 36
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.15227542518474
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.80270715111658
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.21343764661648
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.89761152619287
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
75 -2.9871562 15.331607 15.331607
|
|
76 -2.9871562 15.331607 15.513652
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.15227542518474
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.80270715111658
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.80754771192066
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.45637873329219
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.87912615497104
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.41373176492747
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
76 -2.9871562 15.331607 15.513652
|
|
77 -2.9871562 15.331607 15.318751
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 15.3187511886141
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 37
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.976716128188898
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.65420879070955
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 0.887988367873957
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.60655434076982
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
77 -2.9871562 15.318751 15.318751
|
|
78 -2.9871562 15.318751 15.314358
|
|
Loop time of 8.60691e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
1161.9% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 15.314358370265
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 38
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.00016524751178
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.67780595990518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 6.06487773616306
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.61280487748483
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
78 -2.9871562 15.314358 15.314358
|
|
79 -2.9871562 15.314358 19.512471
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 6.00016524751178
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.67780595990518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.17682720501634
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.78538526675767
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.16316989739152
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.7050789870984
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
79 -2.9871562 15.314358 19.512471
|
|
80 -2.9871562 15.314358 15.784741
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.17682720501634
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.78538526675767
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.31983832835275
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28122769105762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.21995478390771
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 9.22031201827853
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
80 -2.9871562 15.314358 15.784741
|
|
81 -2.9871562 15.314358 15.462076
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.31983832835275
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 9.28122769105762
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.57876513162081
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.53226324644351
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.51479177632753
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.56551697578692
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
81 -2.9871562 15.314358 15.462076
|
|
82 -2.9871562 15.314358 15.746913
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.57876513162081
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.53226324644351
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.17682720501634
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.78538526675767
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.2623671062729
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.85691285512513
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
82 -2.9871562 15.314358 15.746913
|
|
83 -2.9871562 15.314358 14.971079
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 14.9710790303358
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 39
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.8703564425273
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.50065911926326
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.8279687305255
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.59655821241435
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
83 -2.9871562 14.971079 14.971079
|
|
84 -2.9871562 14.971079 16.13744
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.8703564425273
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.50065911926326
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01283839343883
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.39706618324747
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 7.94544293283321
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.48969872728815
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
84 -2.9871562 14.971079 16.13744
|
|
85 -2.9871562 14.971079 15.234046
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.01283839343883
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.39706618324747
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.5731039603405
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.57943922605776
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 10.6470764477902
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.51150325861239
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
85 -2.9871562 14.971079 15.234046
|
|
86 -2.9871562 14.971079 13.371714
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 13.3717143943283
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 40
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01283839343883
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.39706618324747
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 7.951291269053
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.39620396629801
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
86 -2.9871562 13.371714 13.371714
|
|
87 -2.9871562 13.371714 13.507722
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.01283839343883
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.39706618324747
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0309651374816895
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.96139423034257
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 0.123249912261963
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 2.03073950192994
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
87 -2.9871562 13.371714 13.507722
|
|
88 -2.9871562 13.371714 13.432287
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 0.0309651374816895
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.96139423034257
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.36135188181173
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.154561471939087
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.29896671612035
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.125383043289185
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
88 -2.9871562 13.371714 13.432287
|
|
89 -2.9871562 13.371714 13.37654
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.36135188181173
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.154561471939087
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.54873728592168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.27825465526843
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.50556490261327
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.29452756967807
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
89 -2.9871562 13.371714 13.37654
|
|
90 -2.9871562 13.371714 13.396668
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.54873728592168
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.27825465526843
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.74200649777537
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32967373050746
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.80932480612879
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.37676050581035
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
90 -2.9871562 13.371714 13.396668
|
|
91 -2.9871562 13.371714 13.481318
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.74200649777537
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.32967373050746
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.61105832934161
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50049876326486
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.65689190506717
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.55132408493921
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
91 -2.9871562 13.371714 13.481318
|
|
92 -2.9871562 13.371714 13.384102
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.61105832934161
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.50049876326486
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.15227542518474
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.80270715111658
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.09806734918453
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.89080031269953
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
92 -2.9871562 13.371714 13.384102
|
|
93 -2.9871562 13.371714 13.451122
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.15227542518474
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.80270715111658
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.28054653485032
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.33721760835909
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.35654126484605
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.29389964666628
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
93 -2.9871562 13.371714 13.451122
|
|
94 -2.9871562 13.371714 13.36252
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 13.3625195456059
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 41
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6696014960461
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.80356412692201
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.6815487464123
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.78250859542024
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
94 -2.9871562 13.36252 13.36252
|
|
95 -2.9871562 13.36252 13.276398
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 13.2763982745436
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 42
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.13949825524846
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73067882819307
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.20205316304722
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.68541614575517
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
95 -2.9871562 13.276398 13.276398
|
|
96 -2.9871562 13.276398 13.304984
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.13949825524846
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73067882819307
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.64088147520362
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.33223794616755
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.66856847643195
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.24330494321879
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
96 -2.9871562 13.276398 13.304984
|
|
97 -2.9871562 13.276398 13.245349
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 13.2453493073179
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 43
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.50041027783471
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.47833287661272
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.43841152905541
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.38113276903826
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
97 -2.9871562 13.245349 13.245349
|
|
98 -2.9871562 13.245349 13.304411
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.50041027783471
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.47833287661272
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.691218562522794
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.6783623887681
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.688873763481046
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.59225244060984
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
98 -2.9871562 13.245349 13.304411
|
|
99 -2.9871562 13.245349 13.245751
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.691218562522794
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.6783623887681
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.86882879058009
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.49039562100336
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.82950385132914
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.44320981854364
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
99 -2.9871562 13.245349 13.245751
|
|
100 -2.9871562 13.245349 13.872909
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.86882879058009
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.49039562100336
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.94675312637188
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.975284381616443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.85483614801265
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.935654624212115
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
100 -2.9871562 13.245349 13.872909
|
|
101 -2.9871562 13.245349 13.281114
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.94675312637188
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.975284381616443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4168390993139
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.54333410994044
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.4814478401205
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.59063038364878
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
101 -2.9871562 13.245349 13.281114
|
|
102 -2.9871562 13.245349 13.293205
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4168390993139
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.54333410994044
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.22011345068322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54479777758318
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.12992211023675
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.55094037001329
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
102 -2.9871562 13.245349 13.293205
|
|
103 -2.9871562 13.245349 13.242379
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 13.242379165856
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 44
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.3339799050351
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.744276662576526
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.4212697986623
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.796889229524463
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
103 -2.9871562 13.242379 13.242379
|
|
104 -2.9871562 13.242379 13.349733
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.3339799050351
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.744276662576526
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.594766421714689
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.21549125827845
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.527979464927579
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.19242875494059
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
104 -2.9871562 13.242379 13.349733
|
|
105 -2.9871562 13.242379 12.461034
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 12.4610338734105
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 45
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.419449497847
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.62166059775483
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.40479648271028
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.54822523160112
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
105 -2.9871562 12.461034 12.461034
|
|
106 -2.9871562 12.461034 12.467421
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.419449497847
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.62166059775483
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.54873728592168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.27825465526843
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.53773168165456
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.2000207456615
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
106 -2.9871562 12.461034 12.467421
|
|
107 -2.9871562 12.461034 13.307672
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.54873728592168
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.27825465526843
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.44531484046842
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.01137088916367
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.42411584058668
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 2.07943400523728
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
107 -2.9871562 12.461034 13.307672
|
|
108 -2.9871562 12.461034 12.605924
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.44531484046842
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 2.01137088916367
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59410093903323
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46312946812144
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.64847751736422
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.37148375050059
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
108 -2.9871562 12.461034 12.605924
|
|
109 -2.9871562 12.461034 12.45495
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 12.4549496864804
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 46
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.50041027783471
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.47833287661272
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.54533034085351
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.50049914066988
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
109 -2.9871562 12.45495 12.45495
|
|
110 -2.9871562 12.45495 12.50259
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.50041027783471
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.47833287661272
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6470764477902
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.51150325861239
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 10.6754496176892
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.60846348133349
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
110 -2.9871562 12.45495 12.50259
|
|
111 -2.9871562 12.45495 13.081006
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 10.6470764477902
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.51150325861239
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.896000686485102
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.60953246679568
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 0.985528353053858
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.55206439819598
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
111 -2.9871562 12.45495 13.081006
|
|
112 -2.9871562 12.45495 9.9091407
|
|
Loop time of 4.48227e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2231.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 9.90914065684474
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 47
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1877771977445
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.48406249636575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.2380439404508
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.52093809002801
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
112 -2.9871562 9.9091407 9.9091407
|
|
113 -2.9871562 9.9091407 9.9497806
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.1877771977445
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.48406249636575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.14111500421868
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.98998316905564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.06427707115517
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.93772786042756
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
113 -2.9871562 9.9091407 9.9497806
|
|
114 -2.9871562 9.9091407 10.064562
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.14111500421868
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.98998316905564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6815487464123
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.78250859542024
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.6216757496052
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.83365273041856
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
114 -2.9871562 9.9091407 10.064562
|
|
115 -2.9871562 9.9091407 10.360792
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 10.6815487464123
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.78250859542024
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.597638221183683
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.891803069818347
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.52676308909979
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.823071666467517
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
115 -2.9871562 9.9091407 10.360792
|
|
116 -2.9871562 9.9091407 10.239801
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.597638221183683
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.891803069818347
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.985528353053858
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.55206439819598
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.04383342583828
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.5002349170711
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
116 -2.9871562 9.9091407 10.239801
|
|
117 -2.9871562 9.9091407 9.5402972
|
|
Loop time of 8.08239e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 9.54029724373944
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 48
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01283839343883
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.39706618324747
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.07909467815258
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.35858189598551
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
117 -2.9871562 9.5402972 9.5402972
|
|
118 -2.9871562 9.5402972 9.8183664
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.01283839343883
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.39706618324747
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.71175088165876
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.71374509279924
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.79798826454756
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.67971620505053
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
118 -2.9871562 9.5402972 9.8183664
|
|
119 -2.9871562 9.5402972 9.8492529
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.71175088165876
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.71374509279924
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.37099469104673
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.65502952282625
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.41478751102354
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.59315191452699
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
119 -2.9871562 9.5402972 9.8492529
|
|
120 -2.9871562 9.5402972 9.4768991
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 9.4768990790871
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 49
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54015185116407
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.168617224693298
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.56837063311216
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.265781927108764
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
120 -2.9871562 9.4768991 9.4768991
|
|
121 -2.9871562 9.4768991 9.6308359
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.54015185116407
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.168617224693298
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.35271770715275
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.94840015552109
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.27988629102269
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.9303872742421
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
121 -2.9871562 9.4768991 9.6308359
|
|
122 -2.9871562 9.4768991 9.3889772
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 9.38897721078508
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 50
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.22457233985119
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83873361728257
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.15621249993496
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.78515173575944
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
122 -2.9871562 9.3889772 9.3889772
|
|
123 -2.9871562 9.3889772 9.3524938
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 9.35249384206181
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 51
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.46731475670548
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.64477279131609
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.37933925469132
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.58286277001101
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
123 -2.9871562 9.3524938 9.3524938
|
|
124 -2.9871562 9.3524938 9.3251733
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 9.32517327292235
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 52
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87912615497104
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.41373176492747
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.83310471732608
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.3484317771345
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
124 -2.9871562 9.3251733 9.3251733
|
|
125 -2.9871562 9.3251733 9.3137238
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 9.31372376133017
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 53
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.51145575204317
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.77417989156312
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.49052609363024
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.73099848411149
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
125 -2.9871562 9.3137238 9.3137238
|
|
126 -2.9871562 9.3137238 9.3387396
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 37 x ${x0}
|
|
set atom 37 x 8.51145575204317
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 37 y ${y0}
|
|
set atom 37 y 1.77417989156312
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.51145575204317
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.77417989156312
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.47753489175264
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.75162885568208
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
126 -2.9871562 9.3137238 9.3387396
|
|
127 -2.9871562 9.3137238 9.3215941
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 37 x ${x0}
|
|
set atom 37 x 8.51145575204317
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 37 y ${y0}
|
|
set atom 37 y 1.77417989156312
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6815487464123
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.78250859542024
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.6481216033154
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.81310667557847
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
127 -2.9871562 9.3137238 9.3215941
|
|
128 -2.9871562 9.3137238 9.5050169
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 10.6815487464123
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.78250859542024
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2401395205518
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.23530813373622
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.2719170216581
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.16867905773219
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
128 -2.9871562 9.3137238 9.5050169
|
|
129 -2.9871562 9.3137238 10.073652
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.2401395205518
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.23530813373622
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54015185116407
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.168617224693298
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.46655616043684
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.227990245819091
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
129 -2.9871562 9.3137238 10.073652
|
|
130 -2.9871562 9.3137238 9.4593093
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.54015185116407
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.168617224693298
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.597638221183683
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.891803069818347
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.606322498718168
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.941124983537524
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
130 -2.9871562 9.3137238 9.4593093
|
|
131 -2.9871562 9.3137238 9.251533
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 9.2515329646073
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 54
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.71409282008296
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.80584219666818
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.64134437361842
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.87343476983407
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
131 -2.9871562 9.251533 9.251533
|
|
132 -2.9871562 9.251533 9.3419648
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.71409282008296
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.80584219666818
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4168390993139
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.54333410994044
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.5049234632513
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.4448203875207
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
132 -2.9871562 9.251533 9.3419648
|
|
133 -2.9871562 9.251533 9.271343
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4168390993139
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.54333410994044
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.066135311126709
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.139699840545654
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 0.0268441557884216
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 0.0427583456039429
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
133 -2.9871562 9.251533 9.271343
|
|
134 -2.9871562 9.251533 8.6541619
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 8.65416194569174
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 55
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.05527156868621
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.53311400765344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.06535048762008
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.46345469111368
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
134 -2.9871562 8.6541619 8.6541619
|
|
135 -2.9871562 8.6541619 8.7218577
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.05527156868621
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.53311400765344
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6470764477902
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.51150325861239
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 10.641802700346
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.50461242523455
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
135 -2.9871562 8.6541619 8.7218577
|
|
136 -2.9871562 8.6541619 8.6617212
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 10.6470764477902
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.51150325861239
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.13949825524846
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73067882819307
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.10655145406285
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.63133331103456
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
136 -2.9871562 8.6541619 8.6617212
|
|
137 -2.9871562 8.6541619 10.001498
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.13949825524846
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73067882819307
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.08713871517822
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.7411466714988
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 7.0394436744754
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.83307024213174
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
137 -2.9871562 8.6541619 10.001498
|
|
138 -2.9871562 8.6541619 8.2886706
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 8.28867060874022
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 56
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.36135188181173
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.154561471939087
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.44501340229284
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0728780150413514
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
138 -2.9871562 8.2886706 8.2886706
|
|
139 -2.9871562 8.2886706 8.278468
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 8.27846801230653
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 57
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.8703564425273
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.50065911926326
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.94478988845778
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.48998140014705
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
139 -2.9871562 8.278468 8.278468
|
|
140 -2.9871562 8.278468 8.7749947
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.8703564425273
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.50065911926326
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.389929051795865
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66520722264215
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.316682513156797
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.62680411690637
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
140 -2.9871562 8.278468 8.7749947
|
|
141 -2.9871562 8.278468 8.3937123
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 42 x ${x0}
|
|
set atom 42 x 0.389929051795865
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 42 y ${y0}
|
|
set atom 42 y 4.66520722264215
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6470764477902
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.51150325861239
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 10.6813830812626
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.44148362007403
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
141 -2.9871562 8.278468 8.3937123
|
|
142 -2.9871562 8.278468 7.9824733
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 7.98247329251231
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 58
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.41063080866109
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65039785666597
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.38310707647573
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.65719100995195
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
142 -2.9871562 7.9824733 7.9824733
|
|
143 -2.9871562 7.9824733 7.9971831
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.41063080866109
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.65039785666597
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.74200649777537
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32967373050746
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.70020593920832
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.34872350610789
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
143 -2.9871562 7.9824733 7.9971831
|
|
144 -2.9871562 7.9824733 8.0803193
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.74200649777537
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.32967373050746
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.13253129164086
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65379038615358
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.17428057829247
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.74710704846513
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
144 -2.9871562 7.9824733 8.0803193
|
|
145 -2.9871562 7.9824733 8.056944
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.13253129164086
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.65379038615358
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41478751102354
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.59315191452699
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.45365178981688
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.53061765377717
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
145 -2.9871562 7.9824733 8.056944
|
|
146 -2.9871562 7.9824733 7.9762075
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 7.97620745706615
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 59
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.8571848150014
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.822012730348437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.84693380553714
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.812763066995471
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
146 -2.9871562 7.9762075 7.9762075
|
|
147 -2.9871562 7.9762075 7.983808
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.8571848150014
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.822012730348437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.0883078245227
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.34910107769069
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.1804837969844
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.27973550476131
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
147 -2.9871562 7.9762075 7.983808
|
|
148 -2.9871562 7.9762075 7.9940035
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 7.0883078245227
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.34910107769069
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.31294931887704
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.57663958830964
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.34927348612863
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.632499070598
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
148 -2.9871562 7.9762075 7.9940035
|
|
149 -2.9871562 7.9762075 7.8605288
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 7.86052884369097
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 60
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.32428281027824
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.640500294889
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.26134668309242
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.72465627166131
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
149 -2.9871562 7.8605288 7.8605288
|
|
150 -2.9871562 7.8605288 7.6199238
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 7.61992377997629
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 61
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4168390993139
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.54333410994044
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.4842599514982
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.47453133598796
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
150 -2.9871562 7.6199238 7.6199238
|
|
151 -2.9871562 7.6199238 7.6124742
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 7.61247421731637
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 62
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26689134915086
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.89899247450959
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.2583212502739
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.85637448592317
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
151 -2.9871562 7.6124742 7.6124742
|
|
152 -2.9871562 7.6124742 6.7176999
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 6.71769991674919
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 63
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1877771977445
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.48406249636575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.1148146752378
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.54698911065027
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
152 -2.9871562 6.7176999 6.7176999
|
|
153 -2.9871562 6.7176999 6.5885707
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 6.58857067003851
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 64
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.10574056822807
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.999771710145801
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 9.06512876469643
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 1.07313531230721
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
153 -2.9871562 6.5885707 6.5885707
|
|
154 -2.9871562 6.5885707 6.7092425
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 9.10574056822807
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.999771710145801
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.64847751736422
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.37148375050059
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.69907911896487
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.46656938330165
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
154 -2.9871562 6.5885707 6.7092425
|
|
155 -2.9871562 6.5885707 6.569668
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 6.56966796496351
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 65
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95269535421668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50253551358148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.86371581196128
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.53917918557092
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
155 -2.9871562 6.569668 6.569668
|
|
156 -2.9871562 6.569668 6.5832275
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.95269535421668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.50253551358148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.13949825524846
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73067882819307
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.10165440797368
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.82401231093538
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
156 -2.9871562 6.569668 6.5832275
|
|
157 -2.9871562 6.569668 6.4989235
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 6.49892351165672
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 66
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.9432972490678
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.61277595731118
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 7.96994642614223
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.56691586943963
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
157 -2.9871562 6.4989235 6.4989235
|
|
158 -2.9871562 6.4989235 6.5294712
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 7.9432972490678
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.61277595731118
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.05527156868621
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.53311400765344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.02884636202499
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.55055095309183
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
158 -2.9871562 6.4989235 6.5294712
|
|
159 -2.9871562 6.4989235 6.5027062
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.05527156868621
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.53311400765344
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.01163879076348
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.112708401679993
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.00558659473763
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 0.0534018158912659
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
159 -2.9871562 6.4989235 6.5027062
|
|
160 -2.9871562 6.4989235 5.7934843
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 5.7934842511674
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 67
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37933925469132
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.58286277001101
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.29014420588227
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.67163884585101
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
160 -2.9871562 5.7934843 5.7934843
|
|
161 -2.9871562 5.7934843 5.8148542
|
|
Loop time of 7.89165e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.37933925469132
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.58286277001101
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20307075738469
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.20901408899158
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.24925089835683
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 9.24181336868137
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
161 -2.9871562 5.7934843 5.8148542
|
|
162 -2.9871562 5.7934843 5.452196
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 5.45219604394413
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 68
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.00558659473763
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0534018158912659
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 1.93844582477913
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y -0.0216168642044067
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
162 -2.9871562 5.452196 5.452196
|
|
163 -2.9871562 5.452196 5.1864344
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 5.18643436112833
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 69
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37933925469132
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.58286277001101
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.36483755190583
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.56349997465807
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
163 -2.9871562 5.1864344 5.1864344
|
|
164 -2.9871562 5.1864344 5.1880759
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.37933925469132
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.58286277001101
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.76917257507277
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.98904126855233
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.84191374977065
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 3.08111939402917
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
164 -2.9871562 5.1864344 5.1880759
|
|
165 -2.9871562 5.1864344 5.7067693
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.76917257507277
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.98904126855233
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.27988629102269
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.9303872742421
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.31377582311192
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.92442210099762
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
165 -2.9871562 5.1864344 5.7067693
|
|
166 -2.9871562 5.1864344 5.2468263
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.27988629102269
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.9303872742421
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.2623671062729
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85691285512513
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.20794894774171
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.76940361640519
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
166 -2.9871562 5.1864344 5.2468263
|
|
167 -2.9871562 5.1864344 5.3657686
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.2623671062729
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.85691285512513
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.57122090061141
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.51594142073557
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.64665825565291
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.58244173878595
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
167 -2.9871562 5.1864344 5.3657686
|
|
168 -2.9871562 5.1864344 5.1191323
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 5.11913227430673
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 70
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.66856847643195
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.24330494321879
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.65372233032523
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.34208905614909
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
168 -2.9871562 5.1191323 5.1191323
|
|
169 -2.9871562 5.1191323 5.1347954
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.66856847643195
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.24330494321879
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.74866355538149
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.808928366411059
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.7506712782361
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.888538749921649
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
169 -2.9871562 5.1191323 5.1347954
|
|
170 -2.9871562 5.1191323 4.9851256
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 4.98512562316554
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 71
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.43141517479192
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.56478210632998
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.46527759868871
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.66414418165881
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
170 -2.9871562 4.9851256 4.9851256
|
|
171 -2.9871562 4.9851256 5.0353119
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.43141517479192
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.56478210632998
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.00016524751178
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.67780595990518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 6.01838682849399
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.77655899497369
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
171 -2.9871562 4.9851256 5.0353119
|
|
172 -2.9871562 4.9851256 4.1697129
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 4.16971292478467
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 72
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.94675312637188
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.975284381616443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.87170137761929
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.90712811540398
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
172 -2.9871562 4.1697129 4.1697129
|
|
173 -2.9871562 4.1697129 4.1941642
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.94675312637188
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.975284381616443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1794071558973
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.92664810391763
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.2262481812498
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.83032892915109
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
173 -2.9871562 4.1697129 4.1941642
|
|
174 -2.9871562 4.1697129 3.7792308
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 3.77923081220118
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 73
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.09856477419243
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.42882086363101
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.1927025858532
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.48242353525424
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
174 -2.9871562 3.7792308 3.7792308
|
|
175 -2.9871562 3.7792308 3.8188701
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.09856477419243
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.42882086363101
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24925089835683
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.24181336868137
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.24398106097737
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 9.15158544290393
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
175 -2.9871562 3.7792308 3.8188701
|
|
176 -2.9871562 3.7792308 4.5887558
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.24925089835683
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 9.24181336868137
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.86882879058009
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.49039562100336
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.91969899455195
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.4667519962208
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
176 -2.9871562 3.7792308 4.5887558
|
|
177 -2.9871562 3.7792308 5.27178
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.86882879058009
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.49039562100336
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.527979464927579
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.19242875494059
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.552063866058255
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.20312803901728
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
177 -2.9871562 3.7792308 5.27178
|
|
178 -2.9871562 3.7792308 3.7809116
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.527979464927579
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.19242875494059
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.64581083575373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.1294338900927
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.55103544512873
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.2142546017054
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
178 -2.9871562 3.7792308 3.7809116
|
|
179 -2.9871562 3.7792308 5.3788278
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.64581083575373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.1294338900927
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.83310471732608
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3484317771345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.87745822627536
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.36964200653132
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
179 -2.9871562 3.7792308 5.3788278
|
|
180 -2.9871562 3.7792308 3.7801645
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.83310471732608
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.3484317771345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.41063080866109
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65039785666597
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.37125514585744
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.68198650641573
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
180 -2.9871562 3.7792308 3.7801645
|
|
181 -2.9871562 3.7792308 3.7977142
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.41063080866109
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.65039785666597
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.83310471732608
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3484317771345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.93238850791446
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.38342529453334
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
181 -2.9871562 3.7792308 3.7977142
|
|
182 -2.9871562 3.7792308 3.7890571
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.83310471732608
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.3484317771345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.887988367873957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.60655434076982
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 0.987933591205408
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.5415678853293
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
182 -2.9871562 3.7792308 3.7890571
|
|
183 -2.9871562 3.7792308 3.7757095
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 3.77570947809346
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 74
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.2583212502739
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.85637448592317
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.3481036551735
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.91077196164262
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
183 -2.9871562 3.7757095 3.7757095
|
|
184 -2.9871562 3.7757095 3.7932452
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.2583212502739
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.85637448592317
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.76917257507277
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.98904126855233
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.69538001020384
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 3.07247213097909
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
184 -2.9871562 3.7757095 3.7932452
|
|
185 -2.9871562 3.7757095 4.175703
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.76917257507277
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.98904126855233
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.05597597320072
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.6133103562974
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 6.10456911284916
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.61410201326838
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
185 -2.9871562 3.7757095 4.175703
|
|
186 -2.9871562 3.7757095 3.8176047
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 6.05597597320072
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.6133103562974
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.66856847643195
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.24330494321879
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.67509861826239
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.25264309562739
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
186 -2.9871562 3.7757095 3.8176047
|
|
187 -2.9871562 3.7757095 3.768138
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 3.76813795996042
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 75
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.69912415623446
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.28526519455012
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.74543251871844
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.37158784784373
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
187 -2.9871562 3.768138 3.768138
|
|
188 -2.9871562 3.768138 3.7741958
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.69912415623446
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.28526519455012
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.71409282008296
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.80584219666818
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.80891637126094
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.7453488108764
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
188 -2.9871562 3.768138 3.7741958
|
|
189 -2.9871562 3.768138 3.7603115
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 3.76031149772695
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 76
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.10165440797368
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.82401231093538
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.18344276904622
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.92122191949022
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
189 -2.9871562 3.7603115 3.7603115
|
|
190 -2.9871562 3.7603115 3.8375372
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.10165440797368
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.82401231093538
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95269535421668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50253551358148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.94805367826758
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.47276767844125
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
190 -2.9871562 3.7603115 3.8375372
|
|
191 -2.9871562 3.7603115 3.7953799
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.95269535421668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.50253551358148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.691218562522794
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.6783623887681
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.612050385871793
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.61551776663294
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
191 -2.9871562 3.7603115 3.7953799
|
|
192 -2.9871562 3.7603115 3.7675347
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.691218562522794
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.6783623887681
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.85535389462158
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0833966691378
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.89841231384918
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 1.04761657308372
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
192 -2.9871562 3.7603115 3.7675347
|
|
193 -2.9871562 3.7603115 3.7559041
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 3.7559040988599
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 77
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.86377175688087
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.979123874414294
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.95399692892372
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.887990887868731
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
193 -2.9871562 3.7559041 3.7559041
|
|
194 -2.9871562 3.7559041 3.845622
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.86377175688087
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.979123874414294
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54015185116407
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.168617224693298
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.46731304405805
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.148456740379333
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
194 -2.9871562 3.7559041 3.845622
|
|
195 -2.9871562 3.7559041 3.7737988
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.54015185116407
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.168617224693298
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.57876513162081
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.53226324644351
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.52982973018114
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.44936907615924
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
195 -2.9871562 3.7559041 3.7737988
|
|
196 -2.9871562 3.7559041 3.6169063
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 3.61690627832558
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 78
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.86377175688087
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.979123874414294
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.88065268635093
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.912736781347125
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
196 -2.9871562 3.6169063 3.6169063
|
|
197 -2.9871562 3.6169063 3.6314758
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.86377175688087
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.979123874414294
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.93844582477913
|
|
variable y0 equal ${yi}
|
|
variable y0 equal -0.0216168642044067
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 1.85615726152763
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 0.0231895804405213
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
197 -2.9871562 3.6169063 3.6314758
|
|
198 -2.9871562 3.6169063 3.7165732
|
|
Loop time of 8.01086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 1.93844582477913
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y -0.0216168642044067
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.83154005010558
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.03624491285118
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.82547415693236
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.980638142335738
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
198 -2.9871562 3.6169063 3.7165732
|
|
199 -2.9871562 3.6169063 3.5411592
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 3.54115915625719
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 79
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.39634142318632
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0637464880943273
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
199 -2.9871562 3.5411592 3.5411592
|
|
200 -2.9871562 3.5411592 3.6544582
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2262481812498
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83032892915109
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1570454005262
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.91342599364618
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
200 -2.9871562 3.5411592 3.6544582
|
|
201 -2.9871562 3.5411592 3.9741903
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.2262481812498
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.83032892915109
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.3339799050351
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.744276662576526
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.3637065056821
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.730309530008167
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
201 -2.9871562 3.5411592 3.9741903
|
|
202 -2.9871562 3.5411592 3.707005
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.3339799050351
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.744276662576526
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.2583212502739
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.85637448592317
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.25381002505036
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.80343433184755
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
202 -2.9871562 3.5411592 3.707005
|
|
203 -2.9871562 3.5411592 2.9052494
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.90524944701765
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 80
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37933925469132
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.58286277001101
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.47800179798813
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.50670849030215
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
203 -2.9871562 2.9052494 2.9052494
|
|
204 -2.9871562 2.9052494 2.9188227
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.37933925469132
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.58286277001101
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2401395205518
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.23530813373622
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1610254410764
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.2609955064207
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
204 -2.9871562 2.9052494 2.9188227
|
|
205 -2.9871562 2.9052494 2.8749211
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.87492109204518
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 81
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1610254410764
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.2609955064207
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.0673277143499
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.30344848550853
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
205 -2.9871562 2.8749211 2.8749211
|
|
206 -2.9871562 2.8749211 2.8857639
|
|
Loop time of 8.01086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1610254410764
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.2609955064207
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.04383342583828
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.5002349170711
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.14124523719006
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.51275172558093
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
206 -2.9871562 2.8749211 2.8857639
|
|
207 -2.9871562 2.8749211 2.7766242
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.77662424471656
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 82
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.606322498718168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.941124983537524
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.528223629394438
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 1.0003870446566
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
207 -2.9871562 2.7766242 2.7766242
|
|
208 -2.9871562 2.7766242 2.770858
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.77085795989542
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 83
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.67596542118666
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.54897683425081
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.74365770100233
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.49169098897111
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
208 -2.9871562 2.770858 2.770858
|
|
209 -2.9871562 2.770858 3.050436
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.67596542118666
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.54897683425081
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.65866128086825
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.87525559636453
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.73341091751834
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.95159634324411
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
209 -2.9871562 2.770858 3.050436
|
|
210 -2.9871562 2.770858 3.0698468
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.65866128086825
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.87525559636453
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.35001522063771
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.45133864824968
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.28540751695195
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.54694495146471
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
210 -2.9871562 2.770858 3.0698468
|
|
211 -2.9871562 2.770858 2.7667548
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.76675484509176
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 84
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.34927348612863
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.632499070598
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.36620524643976
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.64652795357835
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
211 -2.9871562 2.7667548 2.7667548
|
|
212 -2.9871562 2.7667548 2.7140194
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.71401940348558
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 85
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.0444017084425
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71522757573259
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 0.976319959956935
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.80048367543352
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
212 -2.9871562 2.7140194 2.7140194
|
|
213 -2.9871562 2.7140194 2.7264465
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.0444017084425
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.71522757573259
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4842599514982
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47453133598796
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.5635194186231
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.47242429987422
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
213 -2.9871562 2.7140194 2.7264465
|
|
214 -2.9871562 2.7140194 2.7812203
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4842599514982
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.47453133598796
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.54873728592168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.27825465526843
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.49662653047811
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.37432011690402
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
214 -2.9871562 2.7140194 2.7812203
|
|
215 -2.9871562 2.7140194 2.484468
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.48446804105358
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 86
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.71175088165876
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.71374509279924
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.7438570785391
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.71434323733049
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
215 -2.9871562 2.484468 2.484468
|
|
216 -2.9871562 2.484468 2.5344589
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.71175088165876
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.71374509279924
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.48253180264112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83061694285935
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.47551999567625
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.81556935689515
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
216 -2.9871562 2.484468 2.5344589
|
|
217 -2.9871562 2.484468 2.498409
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.48253180264112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.83061694285935
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01283839343883
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.39706618324747
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.07944931386806
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.41556313768854
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
217 -2.9871562 2.484468 2.498409
|
|
218 -2.9871562 2.484468 2.4864171
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.01283839343883
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.39706618324747
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.15227542518474
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.80270715111658
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.14373866914607
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.82686398381159
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
218 -2.9871562 2.484468 2.4864171
|
|
219 -2.9871562 2.484468 2.4989194
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.15227542518474
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.80270715111658
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.419449497847
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.62166059775483
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.34232114711229
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.6295725540651
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
219 -2.9871562 2.484468 2.4989194
|
|
220 -2.9871562 2.484468 2.5210296
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.419449497847
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.62166059775483
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4842599514982
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47453133598796
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.4403341177961
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.37632404104701
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
220 -2.9871562 2.484468 2.5210296
|
|
221 -2.9871562 2.484468 2.5050849
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4842599514982
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.47453133598796
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.69907911896487
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46656938330165
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.6406300532796
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.41525693670741
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
221 -2.9871562 2.484468 2.5050849
|
|
222 -2.9871562 2.484468 2.4902262
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.69907911896487
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46656938330165
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.67596542118666
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.54897683425081
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.66069640396712
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.55637566609514
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
222 -2.9871562 2.484468 2.4902262
|
|
223 -2.9871562 2.484468 2.4655846
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.46558463942581
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 87
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.2623671062729
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85691285512513
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.17639917214128
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.86436036012238
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
223 -2.9871562 2.4655846 2.4655846
|
|
224 -2.9871562 2.4655846 2.5872591
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.2623671062729
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.85691285512513
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6815487464123
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.78250859542024
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.7142239649945
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.83558911843431
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
224 -2.9871562 2.4655846 2.5872591
|
|
225 -2.9871562 2.4655846 2.5082268
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 10.6815487464123
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.78250859542024
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6813830812626
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44148362007403
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 10.6724219401531
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.35836273756289
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
225 -2.9871562 2.4655846 2.5082268
|
|
226 -2.9871562 2.4655846 2.5064764
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 10.6813830812626
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.44148362007403
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.69907911896487
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46656938330165
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.76873043656131
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.43484980598918
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
226 -2.9871562 2.4655846 2.5064764
|
|
227 -2.9871562 2.4655846 2.5053485
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.69907911896487
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46656938330165
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.5705074151211
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.44929230158525
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.5000557978802
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.47984230463701
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
227 -2.9871562 2.4655846 2.5053485
|
|
228 -2.9871562 2.4655846 2.6772775
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 10.5705074151211
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.44929230158525
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.15227542518474
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.80270715111658
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.07615996002056
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.7173995649235
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
228 -2.9871562 2.4655846 2.6772775
|
|
229 -2.9871562 2.4655846 2.4400352
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.44003516207569
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 88
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6813830812626
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44148362007403
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 10.7781736691647
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.35604211416506
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
229 -2.9871562 2.4400352 2.4400352
|
|
230 -2.9871562 2.4400352 2.3465175
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.34651745930112
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 89
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.45365178981688
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.53061765377717
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.46989903846648
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.60639603083329
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
230 -2.9871562 2.3465175 2.3465175
|
|
231 -2.9871562 2.3465175 2.3508133
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.45365178981688
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.53061765377717
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.30328945000382
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.24472218263477
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.2174924977562
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 9.23501479137271
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
231 -2.9871562 2.3465175 2.3508133
|
|
232 -2.9871562 2.3465175 2.3609849
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.30328945000382
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 9.24472218263477
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.71175088165876
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.71374509279924
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.73368551014539
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.73669055645662
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
232 -2.9871562 2.3465175 2.3609849
|
|
233 -2.9871562 2.3465175 2.3599017
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.71175088165876
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.71374509279924
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.93844582477913
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28443172681659
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 1.93738202492104
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.35388676631778
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
233 -2.9871562 2.3465175 2.3599017
|
|
234 -2.9871562 2.3465175 2.4501665
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 1.93844582477913
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 9.28443172681659
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.22193996110822
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.39776486482882
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
234 -2.9871562 2.3465175 2.4501665
|
|
235 -2.9871562 2.3465175 2.5319956
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.51145575204317
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.77417989156312
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.47960474648897
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.80078221938676
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
235 -2.9871562 2.3465175 2.5319956
|
|
236 -2.9871562 2.3465175 2.3355328
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.33553281501307
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 90
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.05291998106987
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.54749028221598
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 8.99259245116264
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.63762179152003
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
236 -2.9871562 2.3355328 2.3355328
|
|
237 -2.9871562 2.3355328 2.371876
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.05291998106987
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.54749028221598
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.419449497847
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.62166059775483
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.40840894141618
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.68270436091554
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
237 -2.9871562 2.3355328 2.371876
|
|
238 -2.9871562 2.3355328 2.3397584
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.419449497847
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.62166059775483
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.44531484046842
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.01137088916367
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.38733753362562
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.98514271161622
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
238 -2.9871562 2.3355328 2.3397584
|
|
239 -2.9871562 2.3355328 2.2989349
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.29893492861156
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 91
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.93844582477913
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28443172681659
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 1.99810193220482
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.37699267375797
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
239 -2.9871562 2.2989349 2.2989349
|
|
240 -2.9871562 2.2989349 2.4168172
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 1.93844582477913
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 9.28443172681659
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.50041027783471
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.47833287661272
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.50871119021493
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.46063058321672
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
240 -2.9871562 2.2989349 2.4168172
|
|
241 -2.9871562 2.2989349 2.3079187
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.50041027783471
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.47833287661272
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80891637126094
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.7453488108764
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.76476874867564
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.70177202197412
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
241 -2.9871562 2.2989349 2.3079187
|
|
242 -2.9871562 2.2989349 2.3514607
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.80891637126094
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.7453488108764
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89841231384918
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.04761657308372
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.9833695558612
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.954696889627299
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
242 -2.9871562 2.2989349 2.3514607
|
|
243 -2.9871562 2.2989349 2.3267175
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89841231384918
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 1.04761657308372
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.08646931607715
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.56544599884912
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 6.02711180407993
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.46827596777841
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
243 -2.9871562 2.2989349 2.3267175
|
|
244 -2.9871562 2.2989349 2.4110565
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 6.08646931607715
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.56544599884912
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89841231384918
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.04761657308372
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.96632986345932
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 1.0597247440699
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
244 -2.9871562 2.2989349 2.4110565
|
|
245 -2.9871562 2.2989349 2.3180912
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89841231384918
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 1.04761657308372
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.27988629102269
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.9303872742421
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.21498584508458
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.99597549817627
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
245 -2.9871562 2.2989349 2.3180912
|
|
246 -2.9871562 2.2989349 2.2049808
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.20498076363821
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 92
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.35654126484605
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.29389964666628
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.39849084694596
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.27104223099016
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
246 -2.9871562 2.2049808 2.2049808
|
|
247 -2.9871562 2.2049808 2.2090796
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.35654126484605
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.29389964666628
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.74200649777537
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32967373050746
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.68310944357997
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.35611592449245
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
247 -2.9871562 2.2049808 2.2090796
|
|
248 -2.9871562 2.2049808 2.3804213
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.74200649777537
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.32967373050746
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55511315026705
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.1494782041344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.60153190055315
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.0841515253815
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
248 -2.9871562 2.2049808 2.3804213
|
|
249 -2.9871562 2.2049808 2.2911791
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.55511315026705
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.1494782041344
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71809613902999
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45324923531046
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.68463653524352
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.46641634241572
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
249 -2.9871562 2.2049808 2.2911791
|
|
250 -2.9871562 2.2049808 2.2122944
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.71809613902999
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.45324923531046
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.69912415623446
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.28526519455012
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
250 -2.9871562 2.2049808 2.2122944
|
|
251 -2.9871562 2.2049808 2.1763007
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.17630066012853
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 93
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.14111500421868
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.98998316905564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.08580045143471
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.98135419271058
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
251 -2.9871562 2.1763007 2.1763007
|
|
252 -2.9871562 2.1763007 2.2014574
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.14111500421868
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.98998316905564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54015185116407
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.168617224693298
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.50547549008009
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.19406349658966
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
252 -2.9871562 2.1763007 2.2014574
|
|
253 -2.9871562 2.1763007 2.2167131
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.54015185116407
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.168617224693298
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.84334465781337
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.64102999702921
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.92664621392375
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.63731389776697
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
253 -2.9871562 2.1763007 2.2167131
|
|
254 -2.9871562 2.1763007 2.4903702
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.84334465781337
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.64102999702921
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89841231384918
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.04761657308372
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.97736276665375
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.95279589484962
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
254 -2.9871562 2.1763007 2.4903702
|
|
255 -2.9871562 2.1763007 2.2008871
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89841231384918
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 1.04761657308372
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.45365178981688
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.53061765377717
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.43885856071379
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.558475553443
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
255 -2.9871562 2.1763007 2.2008871
|
|
256 -2.9871562 2.1763007 2.1772142
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2380.7% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.17721416636765
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 94
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.528223629394438
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0003870446566
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.499662192264464
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 1.03355894874367
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
256 -2.9871562 2.1772142 2.1772142
|
|
257 -2.9871562 2.1772142 2.1873307
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.528223629394438
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 1.0003870446566
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.0394436744754
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83307024213174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 7.00151706019088
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.84099396439889
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
257 -2.9871562 2.1772142 2.1873307
|
|
258 -2.9871562 2.1772142 2.1365474
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 2.13654740169727
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 95
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.01838682849399
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77655899497369
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.98321292359821
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.82037467929223
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
258 -2.9871562 2.1365474 2.1365474
|
|
259 -2.9871562 2.1365474 1.98574
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 1.98573995229882
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 96
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24925089835683
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.24181336868137
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.25217199086705
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 9.18758630264133
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
259 -2.9871562 1.98574 1.98574
|
|
260 -2.9871562 1.98574 2.3063928
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.24925089835683
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 9.24181336868137
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.8571848150014
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.822012730348437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.82616556842318
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.806922693956225
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
260 -2.9871562 1.98574 2.3063928
|
|
261 -2.9871562 1.98574 2.005296
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.8571848150014
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.822012730348437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24925089835683
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.24181336868137
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.2526656842188
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 9.21431394327015
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
261 -2.9871562 1.98574 2.005296
|
|
262 -2.9871562 1.98574 2.1117188
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.24925089835683
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 9.24181336868137
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.83310471732608
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3484317771345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.75761678178302
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.31474177755412
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
262 -2.9871562 1.98574 2.1117188
|
|
263 -2.9871562 1.98574 2.0053049
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.83310471732608
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.3484317771345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.691218562522794
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.6783623887681
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.670342476764585
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.59568084017267
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
263 -2.9871562 1.98574 2.0053049
|
|
264 -2.9871562 1.98574 1.9557278
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 1.95572776920715
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 97
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.21031779963524
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.89201650971338
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.20485454518349
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.87068404311105
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
264 -2.9871562 1.9557278 1.9557278
|
|
265 -2.9871562 1.9557278 1.9474326
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 1.94743264633104
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 98
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54015185116407
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.168617224693298
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.61007420300123
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.260290694236755
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
265 -2.9871562 1.9474326 1.9474326
|
|
266 -2.9871562 1.9474326 2.1043325
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.54015185116407
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.168617224693298
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.74200649777537
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32967373050746
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.80224820891505
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.3640069595724
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
266 -2.9871562 1.9474326 2.1043325
|
|
267 -2.9871562 1.9474326 1.956461
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.74200649777537
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.32967373050746
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.82547415693236
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.980638142335738
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.8267559309764
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.971250160444106
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
267 -2.9871562 1.9474326 1.956461
|
|
268 -2.9871562 1.9474326 1.945302
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 1.94530198930784
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 99
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.05527156868621
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.53311400765344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.02073226252242
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.46909262293741
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
268 -2.9871562 1.945302 1.945302
|
|
269 -2.9871562 1.945302 1.9995352
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.05527156868621
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.53311400765344
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.01025660871802
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.54333757893076
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 5.03032942652045
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.60091528431406
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
269 -2.9871562 1.945302 1.9995352
|
|
270 -2.9871562 1.945302 1.9986875
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 5.01025660871802
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.54333757893076
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.10574056822807
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.999771710145801
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 9.1836409540847
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.944023545492023
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
270 -2.9871562 1.945302 1.9986875
|
|
271 -2.9871562 1.945302 2.0532795
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 9.10574056822807
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.999771710145801
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.92452969192802
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.87330106469491
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.91350137829124
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.84221006604531
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
271 -2.9871562 1.945302 2.0532795
|
|
272 -2.9871562 1.945302 1.9484384
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.92452969192802
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.87330106469491
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.8703564425273
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.50065911926326
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.8117458124919
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.46798524774608
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
272 -2.9871562 1.945302 1.9484384
|
|
273 -2.9871562 1.945302 1.7317291
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 1.7317290742616
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 100
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.0444017084425
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71522757573259
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.00807849486523
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.67135943932665
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
273 -2.9871562 1.7317291 1.7317291
|
|
274 -2.9871562 1.7317291 1.727328
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 1.72732802807642
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 101
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.35008210975897
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.97732270143098
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.30310733158362
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.91416514298982
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
274 -2.9871562 1.727328 1.727328
|
|
275 -2.9871562 1.727328 1.6596755
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 1.65967554118081
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 102
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.10574056822807
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.999771710145801
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 9.01416312176735
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 1.02543041299614
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
275 -2.9871562 1.6596755 1.6596755
|
|
276 -2.9871562 1.6596755 1.6431268
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 1.64312681561497
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 103
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.67509861826239
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.25264309562739
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.75239680647192
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.22711012281474
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
276 -2.9871562 1.6431268 1.6431268
|
|
277 -2.9871562 1.6431268 1.6410917
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 1.64109174625658
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 104
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.0883078245227
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.34910107769069
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.14858557263061
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.4324205151945
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
277 -2.9871562 1.6410917 1.6410917
|
|
278 -2.9871562 1.6410917 1.6574711
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 7.0883078245227
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.34910107769069
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.86882879058009
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.49039562100336
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.8558085254777
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.56099074238703
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
278 -2.9871562 1.6410917 1.6574711
|
|
279 -2.9871562 1.6410917 1.2558275
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 1.25582751445049
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 105
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.48253180264112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83061694285935
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.54107436417219
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.92576876065796
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
279 -2.9871562 1.2558275 1.2558275
|
|
280 -2.9871562 1.2558275 1.3506862
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.48253180264112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.83061694285935
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6815487464123
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.78250859542024
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.736381598299
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.75094525380266
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
280 -2.9871562 1.2558275 1.3506862
|
|
281 -2.9871562 1.2558275 1.2353383
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 1.23533830508635
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 106
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.50041027783471
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.47833287661272
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.42834627150613
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.4691439980765
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
281 -2.9871562 1.2353383 1.2353383
|
|
282 -2.9871562 1.2353383 1.2264629
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 1.2264628888717
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 107
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01283839343883
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.39706618324747
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.0722867071519
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.45118850008478
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
282 -2.9871562 1.2264629 1.2264629
|
|
283 -2.9871562 1.2264629 1.135435
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 1.13543504322196
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 108
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.527979464927579
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.19242875494059
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.508253164688016
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.16900298513468
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
283 -2.9871562 1.135435 1.135435
|
|
284 -2.9871562 1.135435 1.1565057
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.527979464927579
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.19242875494059
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.419449497847
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.62166059775483
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.40158554473344
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.56424064202439
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
284 -2.9871562 1.135435 1.1565057
|
|
285 -2.9871562 1.135435 1.1416229
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.419449497847
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.62166059775483
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.12992211023675
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.55094037001329
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.17916303316461
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.59357631151872
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
285 -2.9871562 1.135435 1.1416229
|
|
286 -2.9871562 1.135435 1.146847
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.12992211023675
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.55094037001329
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.07615996002056
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.7173995649235
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.13544091581203
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.78325196856425
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
286 -2.9871562 1.135435 1.146847
|
|
287 -2.9871562 1.135435 1.1495881
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.07615996002056
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.7173995649235
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.419449497847
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.62166059775483
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.34415881791536
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.69185721440446
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
287 -2.9871562 1.135435 1.1495881
|
|
288 -2.9871562 1.135435 1.172518
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.419449497847
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.62166059775483
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.14111500421868
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.98998316905564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.15834543148385
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.95142827413148
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
288 -2.9871562 1.135435 1.172518
|
|
289 -2.9871562 1.135435 1.1281081
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 1.12810808282229
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 109
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.719713945785428
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.71912268372872
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.662689776817227
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.67404042455056
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
289 -2.9871562 1.1281081 1.1281081
|
|
290 -2.9871562 1.1281081 1.1211865
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 1.1211864606703
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 110
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.26134668309242
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.72465627166131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.29207877833397
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.80869561406472
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
290 -2.9871562 1.1211865 1.1211865
|
|
291 -2.9871562 1.1211865 1.2986889
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.26134668309242
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.72465627166131
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.8267559309764
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.971250160444106
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.75902790029479
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.898522039163436
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
291 -2.9871562 1.1211865 1.2986889
|
|
292 -2.9871562 1.1211865 0.94135303
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.941353026039151
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 111
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.61105832934161
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50049876326486
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.5575939166524
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.49943247193261
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
292 -2.9871562 0.94135303 0.94135303
|
|
293 -2.9871562 0.94135303 0.93764633
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.937646334407269
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 112
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.01416312176735
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.02543041299614
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.91501542050392
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 1.03042320798668
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
293 -2.9871562 0.93764633 0.93764633
|
|
294 -2.9871562 0.93764633 0.98774818
|
|
Loop time of 8.10623e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 9.01416312176735
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 1.02543041299614
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.01025660871802
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.54333757893076
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 5.00207789778052
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.54641065136423
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
294 -2.9871562 0.93764633 0.98774818
|
|
295 -2.9871562 0.93764633 0.93896905
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 5.01025660871802
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.54333757893076
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.31983832835275
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28122769105762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.25224061726648
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 9.27107895124286
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
295 -2.9871562 0.93764633 0.93896905
|
|
296 -2.9871562 0.93764633 0.98394718
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.31983832835275
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 9.28122769105762
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.39294121979791
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.42644421186709
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.37878628491479
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.3485107811954
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
296 -2.9871562 0.93764633 0.98394718
|
|
297 -2.9871562 0.93764633 1.2470222
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.39294121979791
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.42644421186709
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80891637126094
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.7453488108764
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.71343504706508
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.83674176904062
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
297 -2.9871562 0.93764633 1.2470222
|
|
298 -2.9871562 0.93764633 0.94091343
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.80891637126094
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.7453488108764
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.2623671062729
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85691285512513
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.20108259995195
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.79835951707429
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
298 -2.9871562 0.93764633 0.94091343
|
|
299 -2.9871562 0.93764633 1.0469015
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.2623671062729
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.85691285512513
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4842599514982
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47453133598796
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.4386542324087
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.52439804808131
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
299 -2.9871562 0.93764633 1.0469015
|
|
300 -2.9871562 0.93764633 0.94659579
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4842599514982
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.47453133598796
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.34592144885923
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.049927163124082
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
300 -2.9871562 0.93764633 0.94659579
|
|
301 -2.9871562 0.93764633 0.97598964
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.5705074151211
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.44929230158525
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.5304636200123
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.51830297653871
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
301 -2.9871562 0.93764633 0.97598964
|
|
302 -2.9871562 0.93764633 1.0699763
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 10.5705074151211
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.44929230158525
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.5575939166524
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.49943247193261
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.65137007117053
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.58490908497735
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
302 -2.9871562 0.93764633 1.0699763
|
|
303 -2.9871562 0.93764633 0.93545845
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.935458446203319
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 113
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.98321292359821
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82037467929223
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
303 -2.9871562 0.93545845 0.93545845
|
|
304 -2.9871562 0.93545845 0.87859081
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.878590811659339
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 114
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.16465403436519
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.25818215526637
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.11236243842937
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.24853718198832
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
304 -2.9871562 0.87859081 0.87859081
|
|
305 -2.9871562 0.87859081 0.84186673
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.841866727873061
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 115
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.65866128086825
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.87525559636453
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.58777606367846
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.84301091405252
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
305 -2.9871562 0.84186673 0.84186673
|
|
306 -2.9871562 0.84186673 0.82826124
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.828261243053289
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 116
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.01025660871802
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.54333757893076
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.91611744999228
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.62693737284174
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
306 -2.9871562 0.82826124 0.82826124
|
|
307 -2.9871562 0.82826124 0.96978441
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 5.01025660871802
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.54333757893076
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.35654126484605
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.29389964666628
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.42171926577302
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.38157400217318
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
307 -2.9871562 0.82826124 0.96978441
|
|
308 -2.9871562 0.82826124 0.73615492
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.736154916943769
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 117
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.50696252742235
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.69319788162904
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.43130980887834
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.75697098915773
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
308 -2.9871562 0.73615492 0.73615492
|
|
309 -2.9871562 0.73615492 1.2254754
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.50696252742235
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.69319788162904
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.8571848150014
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.822012730348437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.89277292449466
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.861734314668505
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
309 -2.9871562 0.73615492 1.2254754
|
|
310 -2.9871562 0.73615492 0.71526213
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.715262129537996
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 118
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.01416312176735
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.02543041299614
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 9.0259944530204
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 1.09268743585381
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
310 -2.9871562 0.71526213 0.71526213
|
|
311 -2.9871562 0.71526213 0.85184339
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 9.01416312176735
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 1.02543041299614
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.26134668309242
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.72465627166131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.17907547671348
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.72399175139764
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
311 -2.9871562 0.71526213 0.85184339
|
|
312 -2.9871562 0.71526213 0.64923108
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.649231076183207
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 119
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.09856477419243
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.42882086363101
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.171928853191
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.39512615528369
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
312 -2.9871562 0.64923108 0.64923108
|
|
313 -2.9871562 0.64923108 0.64870609
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.648706088917602
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 120
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.11265363454381
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.54972790804171
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.19670169114628
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.45894124832415
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
313 -2.9871562 0.64870609 0.64870609
|
|
314 -2.9871562 0.64870609 0.60161949
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.601619488272378
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 121
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15834543148385
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.95142827413148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.15292535463677
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.93014320514268
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
314 -2.9871562 0.60161949 0.60161949
|
|
315 -2.9871562 0.60161949 0.60218553
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.15834543148385
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.95142827413148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.25737026134396
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.50756908979678
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
315 -2.9871562 0.60161949 0.60218553
|
|
316 -2.9871562 0.60161949 0.76497248
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.736381598299
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75094525380266
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.8089002330951
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.70395618243349
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
316 -2.9871562 0.60161949 0.76497248
|
|
317 -2.9871562 0.60161949 0.6150634
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 10.736381598299
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.75094525380266
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80891637126094
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.7453488108764
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.74724085847026
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.75662622424463
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
317 -2.9871562 0.60161949 0.6150634
|
|
318 -2.9871562 0.60161949 0.6212426
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.80891637126094
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.7453488108764
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.69907911896487
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46656938330165
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.63290837883731
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.37482504383556
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
318 -2.9871562 0.60161949 0.6212426
|
|
319 -2.9871562 0.60161949 0.62114355
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.69907911896487
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46656938330165
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.07615996002056
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.7173995649235
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.15357411502697
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.76654394024775
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
319 -2.9871562 0.60161949 0.62114355
|
|
320 -2.9871562 0.60161949 0.61212154
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.07615996002056
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.7173995649235
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.10165440797368
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.82401231093538
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.17658477782765
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.80986476702821
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
320 -2.9871562 0.60161949 0.61212154
|
|
321 -2.9871562 0.60161949 0.50980081
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.509800810220961
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 122
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.38733753362562
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.98514271161622
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.44608472982313
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 2.07643402001924
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
321 -2.9871562 0.50980081 0.50980081
|
|
322 -2.9871562 0.50980081 0.61820721
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.38733753362562
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.98514271161622
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.0722867071519
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45118850008478
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.04694936870433
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.52130033508768
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
322 -2.9871562 0.50980081 0.61820721
|
|
323 -2.9871562 0.50980081 0.45510145
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.455101454385928
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 123
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.00151706019088
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.84099396439889
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.97641189375564
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.79607654782632
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
323 -2.9871562 0.45510145 0.45510145
|
|
324 -2.9871562 0.45510145 0.44648374
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.446483741326988
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 124
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.86377175688087
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.979123874414294
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.90331059336006
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.983509906041949
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
324 -2.9871562 0.44648374 0.44648374
|
|
325 -2.9871562 0.44648374 0.45449936
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.86377175688087
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.979123874414294
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.64581083575373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.1294338900927
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.73614475051051
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.21287616084847
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
325 -2.9871562 0.44648374 0.45449936
|
|
326 -2.9871562 0.44648374 0.63764505
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.64581083575373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.1294338900927
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.30310733158362
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.91416514298982
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.39499159891379
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.92000625512666
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
326 -2.9871562 0.44648374 0.63764505
|
|
327 -2.9871562 0.44648374 0.42797018
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.427970183917575
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 125
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.54485606351758
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.65695375962388
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
327 -2.9871562 0.42797018 0.42797018
|
|
328 -2.9871562 0.42797018 0.6610825
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.7506712782361
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.888538749921649
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.71824898600359
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.933647318590014
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
328 -2.9871562 0.42797018 0.6610825
|
|
329 -2.9871562 0.42797018 0.39916015
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.399160152989202
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 126
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.528223629394438
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0003870446566
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.560817809501555
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 1.03491665910515
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
329 -2.9871562 0.39916015 0.39916015
|
|
330 -2.9871562 0.39916015 0.40185583
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.528223629394438
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 1.0003870446566
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.14124523719006
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.51275172558093
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.11549679358654
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.55766046371722
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
330 -2.9871562 0.39916015 0.40185583
|
|
331 -2.9871562 0.39916015 0.48906063
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.14124523719006
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.51275172558093
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.17658477782765
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.80986476702821
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.23023854255238
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.88807414336335
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
331 -2.9871562 0.39916015 0.48906063
|
|
332 -2.9871562 0.39916015 0.42897972
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.17658477782765
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.80986476702821
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.57106729626437
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.45412160076198
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
332 -2.9871562 0.39916015 0.42897972
|
|
333 -2.9871562 0.39916015 0.43569545
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.86377175688087
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.979123874414294
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.88687561392128
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.889389975774615
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
333 -2.9871562 0.39916015 0.43569545
|
|
334 -2.9871562 0.39916015 0.4185833
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.86377175688087
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.979123874414294
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.17658477782765
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.80986476702821
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.0896934604601
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.79988858266008
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
334 -2.9871562 0.39916015 0.4185833
|
|
335 -2.9871562 0.39916015 0.51973768
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.17658477782765
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.80986476702821
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80891637126094
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.7453488108764
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.79604673901683
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.83362374278405
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
335 -2.9871562 0.39916015 0.51973768
|
|
336 -2.9871562 0.39916015 0.37079441
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.370794410570449
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 127
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.43141517479192
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.56478210632998
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.49551006395589
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.58417154495913
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
336 -2.9871562 0.37079441 0.37079441
|
|
337 -2.9871562 0.37079441 0.37134494
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.43141517479192
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.56478210632998
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.2325967947569
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.081431126594541
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
337 -2.9871562 0.37079441 0.37134494
|
|
338 -2.9871562 0.37079441 0.41287264
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.76917257507277
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.98904126855233
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.73812366922331
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.96562054129937
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
338 -2.9871562 0.37079441 0.41287264
|
|
339 -2.9871562 0.37079441 0.34387548
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.343875481982439
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 128
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.50696252742235
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.69319788162904
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.48728070416872
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.76202048008638
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
339 -2.9871562 0.34387548 0.34387548
|
|
340 -2.9871562 0.34387548 0.43818864
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.50696252742235
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.69319788162904
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.34449196258451
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0756220102310156
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
340 -2.9871562 0.34387548 0.43818864
|
|
341 -2.9871562 0.34387548 0.37326119
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54015185116407
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.168617224693298
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.4949854779112
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.0935324668884274
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
341 -2.9871562 0.34387548 0.37326119
|
|
342 -2.9871562 0.34387548 0.33837315
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.338373152197701
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 129
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.171928853191
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.39512615528369
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.08580487409936
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.40365429249072
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
342 -2.9871562 0.33837315 0.33837315
|
|
343 -2.9871562 0.33837315 0.36432519
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.171928853191
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.39512615528369
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.528223629394438
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0003870446566
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.490792246261503
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.959949858892287
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
343 -2.9871562 0.33837315 0.36432519
|
|
344 -2.9871562 0.33837315 0.36695216
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.528223629394438
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 1.0003870446566
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.05597597320072
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.6133103562974
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.98053418357364
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.63511340157023
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
344 -2.9871562 0.33837315 0.36695216
|
|
345 -2.9871562 0.33837315 0.33376525
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.333765247542422
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 130
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89841231384918
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.04761657308372
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.84895133057281
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 1.0897190053347
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
345 -2.9871562 0.33376525 0.33376525
|
|
346 -2.9871562 0.33376525 0.34594189
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89841231384918
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 1.04761657308372
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.38733753362562
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.98514271161622
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.31064851680662
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.91864991567201
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
346 -2.9871562 0.33376525 0.34594189
|
|
347 -2.9871562 0.33376525 0.32036207
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.320362070367371
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 131
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.53454333940411
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.81364343924653
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
347 -2.9871562 0.32036207 0.32036207
|
|
348 -2.9871562 0.32036207 0.43311829
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.75902790029479
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.898522039163436
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.70367804964019
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.934533329713668
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
348 -2.9871562 0.32036207 0.43311829
|
|
349 -2.9871562 0.32036207 0.2957903
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.29579030149007
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 132
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.171928853191
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.39512615528369
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
349 -2.9871562 0.2957903 0.2957903
|
|
350 -2.9871562 0.2957903 0.29508124
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.29508123707366
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 133
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.89277292449466
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.861734314668505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.90064037997714
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.845063658464281
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
350 -2.9871562 0.29508124 0.29508124
|
|
351 -2.9871562 0.29508124 0.30372211
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.89277292449466
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.861734314668505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.527979464927579
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.19242875494059
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.525017555156613
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.15879053987559
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
351 -2.9871562 0.29508124 0.30372211
|
|
352 -2.9871562 0.29508124 0.34172105
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.527979464927579
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.19242875494059
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71809613902999
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45324923531046
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.71696967084838
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.39043933884134
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
352 -2.9871562 0.29508124 0.34172105
|
|
353 -2.9871562 0.29508124 0.30625059
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.71809613902999
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.45324923531046
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.50696252742235
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.69319788162904
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.46997485318605
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.70727876370149
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
353 -2.9871562 0.29508124 0.30625059
|
|
354 -2.9871562 0.29508124 0.31972163
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.50696252742235
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.69319788162904
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.885172382194331
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0248975276947021
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.811495509940913
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 0.0115002632141113
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
354 -2.9871562 0.29508124 0.31972163
|
|
355 -2.9871562 0.29508124 0.70233107
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 3 x ${x0}
|
|
set atom 3 x 0.885172382194331
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 3 y ${y0}
|
|
set atom 3 y 0.0248975276947021
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.65137007117053
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.58490908497735
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.69552061438342
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.51204549426003
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
355 -2.9871562 0.29508124 0.70233107
|
|
356 -2.9871562 0.29508124 0.33354179
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.65137007117053
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.58490908497735
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.98053418357364
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.63511340157023
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.97472019155017
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.60899307266703
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
356 -2.9871562 0.29508124 0.33354179
|
|
357 -2.9871562 0.29508124 0.26396275
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.26396274971894
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 134
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.12992211023675
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.55094037001329
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.15197625795709
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.63342326824861
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
357 -2.9871562 0.26396275 0.26396275
|
|
358 -2.9871562 0.26396275 0.2970507
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.12992211023675
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.55094037001329
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2262481812498
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83032892915109
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1710992936155
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.86930716010431
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
358 -2.9871562 0.26396275 0.2970507
|
|
359 -2.9871562 0.26396275 0.38303292
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.2262481812498
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.83032892915109
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.93844582477913
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28443172681659
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 1.98384495416985
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.23920365083545
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
359 -2.9871562 0.26396275 0.38303292
|
|
360 -2.9871562 0.26396275 0.26529661
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 1.93844582477913
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 9.28443172681659
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1610254410764
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.2609955064207
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.0828326229116
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.30345684207973
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
360 -2.9871562 0.26396275 0.26529661
|
|
361 -2.9871562 0.26396275 0.27401982
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1610254410764
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.2609955064207
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.50696252742235
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.69319788162904
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.54028536239092
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.75229939167695
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
361 -2.9871562 0.26396275 0.27401982
|
|
362 -2.9871562 0.26396275 0.31379274
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.50696252742235
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.69319788162904
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.662689776817227
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.67404042455056
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.636496813693905
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.67731568786004
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
362 -2.9871562 0.26396275 0.31379274
|
|
363 -2.9871562 0.26396275 0.25571674
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.255716735422817
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 135
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.49662653047811
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.37432011690402
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
363 -2.9871562 0.25571674 0.25571674
|
|
364 -2.9871562 0.25571674 0.19111581
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.191115810675534
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 136
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.636496813693905
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.67731568786004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.71856998960104
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.73856755467751
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
364 -2.9871562 0.19111581 0.19111581
|
|
365 -2.9871562 0.19111581 0.2687628
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.636496813693905
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.67731568786004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.79604673901683
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83362374278405
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.76497661391383
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.84230167838433
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
365 -2.9871562 0.19111581 0.2687628
|
|
366 -2.9871562 0.19111581 0.19500906
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.79604673901683
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.83362374278405
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.419449497847
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.62166059775483
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.33346389689867
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.65696188969743
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
366 -2.9871562 0.19111581 0.19500906
|
|
367 -2.9871562 0.19111581 0.23663173
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.419449497847
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.62166059775483
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.527979464927579
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.19242875494059
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.467086871066953
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.28344582237299
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
367 -2.9871562 0.19111581 0.23663173
|
|
368 -2.9871562 0.19111581 0.12582147
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.125821468602904
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 137
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.01025660871802
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.54333757893076
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.9486086213523
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.50839406982889
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
368 -2.9871562 0.12582147 0.12582147
|
|
369 -2.9871562 0.12582147 0.097751484
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.0977514839049006
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 138
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.71824898600359
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.933647318590014
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.80852850556154
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.995412464845507
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
369 -2.9871562 0.097751484 0.097751484
|
|
370 -2.9871562 0.097751484 0.1632799
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.71824898600359
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.933647318590014
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2262481812498
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83032892915109
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1941377643606
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.88416973325113
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
370 -2.9871562 0.097751484 0.1632799
|
|
371 -2.9871562 0.097751484 0.20873771
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.2262481812498
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.83032892915109
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.71824898600359
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.933647318590014
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.62032703041811
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.920044656503527
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
371 -2.9871562 0.097751484 0.20873771
|
|
372 -2.9871562 0.097751484 0.087508691
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.0875086909447649
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 139
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.3339799050351
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.744276662576526
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.4201985482236
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.781599982488483
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
372 -2.9871562 0.087508691 0.087508691
|
|
373 -2.9871562 0.087508691 0.21932996
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.3339799050351
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.744276662576526
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.05291998106987
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.54749028221598
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.12892665583641
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.566815645852
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
373 -2.9871562 0.087508691 0.21932996
|
|
374 -2.9871562 0.087508691 0.072557679
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.0725576787877623
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 140
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.66069640396712
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.55637566609514
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.59941504477141
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.61995392604006
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
374 -2.9871562 0.072557679 0.072557679
|
|
375 -2.9871562 0.072557679 0.015952498
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.01595249792244
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 141
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15834543148385
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.95142827413148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.16643180290566
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 2.00440783879823
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
375 -2.9871562 0.015952498 0.015952498
|
|
376 -2.9871562 0.015952498 0.019542348
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.15834543148385
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.95142827413148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.36620524643976
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.64652795357835
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.40990429638941
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.55323563380372
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
376 -2.9871562 0.015952498 0.019542348
|
|
377 -2.9871562 0.015952498 0.030311792
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.36620524643976
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.64652795357835
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.12992211023675
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.55094037001329
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.18878640571939
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.5354710811873
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
377 -2.9871562 0.015952498 0.030311792
|
|
378 -2.9871562 0.015952498 0.013943455
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal 0.0139434553537386
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 142
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1148146752378
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54698911065027
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.0559338335058
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.48674157017633
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
378 -2.9871562 0.013943455 0.013943455
|
|
379 -2.9871562 0.013943455 0.037957782
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.1148146752378
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.54698911065027
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18878640571939
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5354710811873
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.23728191295969
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.58496802990632
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
379 -2.9871562 0.013943455 0.037957782
|
|
380 -2.9871562 0.013943455 0.028182742
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.18878640571939
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5354710811873
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.92452969192802
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.87330106469491
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.94397565960228
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.80666787597039
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
380 -2.9871562 0.013943455 0.028182742
|
|
381 -2.9871562 0.013943455 0.038726377
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.92452969192802
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.87330106469491
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.92452969192802
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.87330106469491
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.85538826822578
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.91704781028131
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
381 -2.9871562 0.013943455 0.038726377
|
|
382 -2.9871562 0.013943455 -0.0029113681
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.00291136808799739
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 143
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.08646931607715
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.56544599884912
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 6.03489085395328
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.55223173254892
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
382 -2.9871562 -0.0029113681 -0.0029113681
|
|
383 -2.9871562 -0.0029113681 -0.018510184
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.0185101842136625
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 144
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.83310471732608
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3484317771345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.76145250756732
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.42561675228175
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
383 -2.9871562 -0.018510184 -0.018510184
|
|
384 -2.9871562 -0.018510184 -0.0016797519
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.83310471732608
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.3484317771345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.82006587265608
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43660313215518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.8102262306082
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.35523183670306
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
384 -2.9871562 -0.018510184 -0.0016797519
|
|
385 -2.9871562 -0.018510184 -0.086884167
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.0868841674646081
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 145
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.30328945000382
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.24472218263477
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.23321030218812
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 9.32075173366398
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
385 -2.9871562 -0.086884167 -0.086884167
|
|
386 -2.9871562 -0.086884167 -0.084585275
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.30328945000382
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 9.24472218263477
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.42171926577302
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38157400217318
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.39214122374269
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.32321853962206
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
386 -2.9871562 -0.086884167 -0.084585275
|
|
387 -2.9871562 -0.086884167 -0.09485721
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.0948572100933628
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 146
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.73812366922331
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.96562054129937
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.64777944286299
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.8657853600631
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
387 -2.9871562 -0.09485721 -0.09485721
|
|
388 -2.9871562 -0.09485721 -0.13734918
|
|
Loop time of 7.98702e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.137349179549931
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 147
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24925089835683
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.24181336868137
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.16547834634343
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 9.2590243886742
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
388 -2.9871562 -0.13734918 -0.13734918
|
|
389 -2.9871562 -0.13734918 -0.098568982
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.24925089835683
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 9.24181336868137
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.00807849486523
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.67135943932665
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.05134166796856
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.61244489712847
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
389 -2.9871562 -0.13734918 -0.098568982
|
|
390 -2.9871562 -0.13734918 -0.10615077
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.00807849486523
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.67135943932665
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.07615996002056
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.7173995649235
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.03701606391765
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.68836074227259
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
390 -2.9871562 -0.13734918 -0.10615077
|
|
391 -2.9871562 -0.13734918 -0.13125562
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.07615996002056
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.7173995649235
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.36620524643976
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.64652795357835
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.44271840571481
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.64753458066117
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
391 -2.9871562 -0.13734918 -0.13125562
|
|
392 -2.9871562 -0.13734918 -0.25371275
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.253712748217588
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 148
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.8558085254777
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.56099074238703
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.79853938141947
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.56348908299372
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
392 -2.9871562 -0.25371275 -0.25371275
|
|
393 -2.9871562 -0.25371275 -0.31400487
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.314004871066545
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 149
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.00807849486523
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.67135943932665
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 0.98558675368481
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.62238544983996
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
393 -2.9871562 -0.31400487 -0.31400487
|
|
394 -2.9871562 -0.31400487 -0.29631142
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.00807849486523
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.67135943932665
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.01416312176735
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.02543041299614
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.95588066298515
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.958170147645798
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
394 -2.9871562 -0.31400487 -0.29631142
|
|
395 -2.9871562 -0.31400487 -0.35531513
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.355315125754531
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 150
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.79604673901683
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83362374278405
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.80888134757167
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.87047326537469
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
395 -2.9871562 -0.35531513 -0.35531513
|
|
396 -2.9871562 -0.35531513 -0.35595282
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.355952820953483
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 151
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55511315026705
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.1494782041344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.63540090480273
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.05229873168796
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
396 -2.9871562 -0.35595282 -0.35595282
|
|
397 -2.9871562 -0.35595282 -0.15681053
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.55511315026705
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.1494782041344
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.52982973018114
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44936907615924
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.52930599608843
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.42580200758243
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
397 -2.9871562 -0.35595282 -0.15681053
|
|
398 -2.9871562 -0.35595282 -0.37581021
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.375810205703133
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 152
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80888134757167
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.87047326537469
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.8890337161172
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.87338973256448
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
398 -2.9871562 -0.37581021 -0.37581021
|
|
399 -2.9871562 -0.37581021 -0.35070657
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.80888134757167
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.87047326537469
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.94675312637188
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.975284381616443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.98992828725674
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 1.05625400136742
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
399 -2.9871562 -0.37581021 -0.35070657
|
|
400 -2.9871562 -0.37581021 -0.2934604
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.94675312637188
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.975284381616443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.6012957851019
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.70070848031175
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
400 -2.9871562 -0.37581021 -0.2934604
|
|
401 -2.9871562 -0.37581021 -0.16337613
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.30328945000382
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.24472218263477
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.31488733370514
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 9.32251842725605
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
401 -2.9871562 -0.37581021 -0.16337613
|
|
402 -2.9871562 -0.37581021 -0.37565206
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.375652055580076
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 153
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18878640571939
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5354710811873
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.17491293588983
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.48421963398653
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
402 -2.9871562 -0.37565206 -0.37565206
|
|
403 -2.9871562 -0.37565206 -0.37225402
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.18878640571939
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5354710811873
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1610254410764
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.2609955064207
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1835418347379
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.24674498952922
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
403 -2.9871562 -0.37565206 -0.37225402
|
|
404 -2.9871562 -0.37565206 -0.37288201
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1610254410764
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.2609955064207
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.07615996002056
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.7173995649235
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 7.98369615672924
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.74513911360667
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
404 -2.9871562 -0.37565206 -0.37288201
|
|
405 -2.9871562 -0.37565206 -0.33818494
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.07615996002056
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.7173995649235
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.25381002505036
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.80343433184755
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.22407763083192
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.88091249032152
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
405 -2.9871562 -0.37565206 -0.33818494
|
|
406 -2.9871562 -0.37565206 -0.056524228
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.25381002505036
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.80343433184755
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.25381002505036
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.80343433184755
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.16376730282517
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.79501231475008
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
406 -2.9871562 -0.37565206 -0.056524228
|
|
407 -2.9871562 -0.37565206 -0.28113249
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.25381002505036
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.80343433184755
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.97641189375564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.79607654782632
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.95992501059219
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.78535908433297
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
407 -2.9871562 -0.37565206 -0.28113249
|
|
408 -2.9871562 -0.37565206 -0.37074376
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.97641189375564
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.79607654782632
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.59941504477141
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.61995392604006
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.58793857573149
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.56021992726458
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
408 -2.9871562 -0.37565206 -0.37074376
|
|
409 -2.9871562 -0.37565206 -0.33435839
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.59941504477141
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.61995392604006
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95269535421668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50253551358148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 5.02775023817359
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.42098615521356
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
409 -2.9871562 -0.37565206 -0.33435839
|
|
410 -2.9871562 -0.37565206 -0.15953732
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.95269535421668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.50253551358148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.43141517479192
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.56478210632998
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.37508015472661
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.53550324385363
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
410 -2.9871562 -0.37565206 -0.15953732
|
|
411 -2.9871562 -0.37565206 -0.35353521
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.43141517479192
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.56478210632998
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.5705074151211
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.44929230158525
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.6419550736599
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.43447923605638
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
411 -2.9871562 -0.37565206 -0.35353521
|
|
412 -2.9871562 -0.37565206 -0.40290452
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.402904521900275
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 154
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1610254410764
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.2609955064207
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1072169307729
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.22592346586284
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
412 -2.9871562 -0.40290452 -0.40290452
|
|
413 -2.9871562 -0.40290452 -0.35728825
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1610254410764
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.2609955064207
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.70367804964019
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.934533329713668
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.68636388977004
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 1.00753840993675
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
413 -2.9871562 -0.40290452 -0.35728825
|
|
414 -2.9871562 -0.40290452 -0.40257605
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.70367804964019
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.934533329713668
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.64665825565291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.58244173878595
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.64626271923018
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.59080871695444
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
414 -2.9871562 -0.40290452 -0.40257605
|
|
415 -2.9871562 -0.40290452 -0.40764742
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.407647423303261
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 155
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0268441557884216
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0427583456039429
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x -0.00359064340591434
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 0.0381360530853272
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
415 -2.9871562 -0.40764742 -0.40764742
|
|
416 -2.9871562 -0.40764742 -0.41381451
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.413814512691682
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 156
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.3339799050351
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.744276662576526
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.3526916984578
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.79871677945885
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
416 -2.9871562 -0.41381451 -0.41381451
|
|
417 -2.9871562 -0.41381451 -0.56534429
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.565344294817149
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 157
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.885172382194331
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0248975276947021
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.887986353236964
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y -0.00142977237701421
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
417 -2.9871562 -0.56534429 -0.56534429
|
|
418 -2.9871562 -0.56534429 -0.57293845
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.572938446396488
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 158
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.00807849486523
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.67135943932665
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.03878695090466
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.69885422749651
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
418 -2.9871562 -0.57293845 -0.57293845
|
|
419 -2.9871562 -0.57293845 -0.57786873
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.577868728488782
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 159
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.13253129164086
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65379038615358
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.2294186178814
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.65019634528291
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
419 -2.9871562 -0.57786873 -0.57786873
|
|
420 -2.9871562 -0.57786873 -0.50890601
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.13253129164086
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.65379038615358
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.52930599608843
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.42580200758243
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.58716782489245
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.40188271131778
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
420 -2.9871562 -0.57786873 -0.50890601
|
|
421 -2.9871562 -0.57786873 -0.60726177
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.607261765732202
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 160
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.21386092105771
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.38727816667819
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
421 -2.9871562 -0.60726177 -0.60726177
|
|
422 -2.9871562 -0.60726177 -0.34264401
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.20485454518349
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.87068404311105
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.19003845173867
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.92800234908029
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
422 -2.9871562 -0.60726177 -0.34264401
|
|
423 -2.9871562 -0.60726177 -0.59375216
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.20485454518349
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.87068404311105
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89841231384918
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.04761657308372
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.89916241446182
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 1.11506701301368
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
423 -2.9871562 -0.60726177 -0.59375216
|
|
424 -2.9871562 -0.60726177 -0.5827688
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89841231384918
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 1.04761657308372
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.07615996002056
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.7173995649235
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.0944710194955
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.65609761828349
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
424 -2.9871562 -0.60726177 -0.5827688
|
|
425 -2.9871562 -0.60726177 -0.61137285
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.611372854209153
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 161
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal -0.00359064340591434
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0381360530853272
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x -0.0483680248260498
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 0.0548078656196595
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
425 -2.9871562 -0.61137285 -0.61137285
|
|
426 -2.9871562 -0.61137285 -0.5213177
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x -0.00359064340591434
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 0.0381360530853272
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.41063080866109
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65039785666597
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.49241850216161
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.62302048964632
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
426 -2.9871562 -0.61137285 -0.5213177
|
|
427 -2.9871562 -0.61137285 -0.61945438
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.619454384703692
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 162
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31064851680662
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.91864991567201
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.39310233989622
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.95581401965684
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
427 -2.9871562 -0.61945438 -0.61945438
|
|
428 -2.9871562 -0.61945438 -0.61480823
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31064851680662
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.91864991567201
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6419550736599
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.43447923605638
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.603181334322
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.38229488079744
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
428 -2.9871562 -0.61945438 -0.61480823
|
|
429 -2.9871562 -0.61945438 -0.56775191
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 10.6419550736599
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.43447923605638
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.21498584508458
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.99597549817627
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.19226642608205
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.99900682351654
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
429 -2.9871562 -0.61945438 -0.56775191
|
|
430 -2.9871562 -0.61945438 -0.62252018
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.622520181065607
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 163
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24925089835683
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.24181336868137
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.18484719752828
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 9.32755983579487
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
430 -2.9871562 -0.62252018 -0.62252018
|
|
431 -2.9871562 -0.62252018 -0.68079701
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.6807970112752
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 164
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.62032703041811
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920044656503527
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.64834408640642
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.990291782129137
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
431 -2.9871562 -0.68079701 -0.68079701
|
|
432 -2.9871562 -0.68079701 -0.66282209
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.62032703041811
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.920044656503527
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.59941504477141
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.61995392604006
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.54351456640837
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.68936000628603
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
432 -2.9871562 -0.68079701 -0.66282209
|
|
433 -2.9871562 -0.68079701 -0.69613081
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.69613080798001
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 165
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.75239680647192
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.22711012281474
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.77505602478323
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.19277658380565
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
433 -2.9871562 -0.69613081 -0.69613081
|
|
434 -2.9871562 -0.69613081 -0.63821022
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.75239680647192
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.22711012281474
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.14124523719006
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.51275172558093
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.14560641368084
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.57244667139316
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
434 -2.9871562 -0.69613081 -0.63821022
|
|
435 -2.9871562 -0.69613081 -0.66458857
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.14124523719006
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.51275172558093
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.13253129164086
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65379038615358
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.04630065599785
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.55691721005571
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
435 -2.9871562 -0.69613081 -0.66458857
|
|
436 -2.9871562 -0.69613081 -0.50020529
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.13253129164086
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.65379038615358
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89841231384918
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.04761657308372
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.8845204738681
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 1.04688491414817
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
436 -2.9871562 -0.69613081 -0.50020529
|
|
437 -2.9871562 -0.69613081 -0.69634254
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.696342540664597
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 166
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.15621249993496
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.78515173575944
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.17116021235638
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.7085529484517
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
437 -2.9871562 -0.69634254 -0.69634254
|
|
438 -2.9871562 -0.69634254 -0.63091112
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.15621249993496
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.78515173575944
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.86377175688087
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.979123874414294
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.84791668295204
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 1.02251362394127
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
438 -2.9871562 -0.69634254 -0.63091112
|
|
439 -2.9871562 -0.69634254 -0.69035981
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.86377175688087
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.979123874414294
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.12892665583641
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.566815645852
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.16566354949028
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.59235119358531
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
439 -2.9871562 -0.69634254 -0.69035981
|
|
440 -2.9871562 -0.69634254 -0.69152529
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.12892665583641
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.566815645852
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.04694936870433
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52130033508768
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.12744101880885
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.56631985441675
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
440 -2.9871562 -0.69634254 -0.69152529
|
|
441 -2.9871562 -0.69634254 -0.7244268
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.72442679734782
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 167
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.39214122374269
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.32321853962206
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.36542353708955
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.24927220669054
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
441 -2.9871562 -0.7244268 -0.7244268
|
|
442 -2.9871562 -0.7244268 -0.43857043
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.39214122374269
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.32321853962206
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.47960474648897
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.80078221938676
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.49348578610842
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.80821938893861
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
442 -2.9871562 -0.7244268 -0.43857043
|
|
443 -2.9871562 -0.7244268 -0.72571206
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.725712057512812
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 168
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.64626271923018
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.59080871695444
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.73121382196379
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.59236890429422
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
443 -2.9871562 -0.72571206 -0.72571206
|
|
444 -2.9871562 -0.72571206 -0.69616183
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.64626271923018
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.59080871695444
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.3526916984578
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.79871677945885
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.3580195311566
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.876792534101337
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
444 -2.9871562 -0.72571206 -0.69616183
|
|
445 -2.9871562 -0.72571206 -0.83374846
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.833748461449161
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 169
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.69907911896487
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46656938330165
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.79258576512118
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.3892257763528
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
445 -2.9871562 -0.83374846 -0.83374846
|
|
446 -2.9871562 -0.83374846 -0.76294504
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.69907911896487
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46656938330165
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.20485454518349
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.87068404311105
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.14132251460106
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.91687022799417
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
446 -2.9871562 -0.83374846 -0.76294504
|
|
447 -2.9871562 -0.83374846 -0.83968471
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.839684713491453
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 170
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.93844582477913
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28443172681659
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 1.90599263349877
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.19636369455188
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
447 -2.9871562 -0.83968471 -0.83968471
|
|
448 -2.9871562 -0.83968471 -0.73232511
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 1.93844582477913
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 9.28443172681659
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.12892665583641
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.566815645852
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.1799755902961
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.56346605555049
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
448 -2.9871562 -0.83968471 -0.73232511
|
|
449 -2.9871562 -0.83968471 -0.84562458
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.845624583064159
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 171
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.97641189375564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.79607654782632
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.91550807037994
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.76178218098977
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
449 -2.9871562 -0.84562458 -0.84562458
|
|
450 -2.9871562 -0.84562458 -0.78590212
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.97641189375564
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.79607654782632
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.670342476764585
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.59568084017267
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.62701316634741
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.6135581208848
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
450 -2.9871562 -0.84562458 -0.78590212
|
|
451 -2.9871562 -0.84562458 -0.79170794
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.670342476764585
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.59568084017267
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal -0.00359064340591434
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0381360530853272
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 0.0401515126228332
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 0.051648759841919
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
451 -2.9871562 -0.84562458 -0.79170794
|
|
452 -2.9871562 -0.84562458 -0.74997254
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x -0.00359064340591434
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 0.0381360530853272
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37933925469132
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.58286277001101
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.47349561531754
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.50000146572787
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
452 -2.9871562 -0.84562458 -0.74997254
|
|
453 -2.9871562 -0.84562458 -0.82564283
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.37933925469132
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.58286277001101
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2262481812498
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83032892915109
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.3209650997183
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.73197911950448
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
453 -2.9871562 -0.84562458 -0.82564283
|
|
454 -2.9871562 -0.84562458 -0.76912295
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.2262481812498
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.83032892915109
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.15621249993496
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.78515173575944
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.15155310948544
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.8275491871602
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
454 -2.9871562 -0.84562458 -0.76912295
|
|
455 -2.9871562 -0.84562458 -0.85236367
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.852363666350836
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 172
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6419550736599
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.43447923605638
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.6194513638668
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.51495547239976
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
455 -2.9871562 -0.85236367 -0.85236367
|
|
456 -2.9871562 -0.85236367 -0.86191741
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.861917405416603
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 173
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.64626271923018
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.59080871695444
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.69588495691252
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.61304315680429
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
456 -2.9871562 -0.86191741 -0.86191741
|
|
457 -2.9871562 -0.86191741 -0.86625399
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.866253987663703
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 174
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.39294121979791
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.42644421186709
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.38658518313486
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.46601674881243
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
457 -2.9871562 -0.86625399 -0.86625399
|
|
458 -2.9871562 -0.86625399 -0.88886353
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.888863533175298
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 175
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.05527156868621
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.53311400765344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.10399909296676
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.54287984723016
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
458 -2.9871562 -0.88886353 -0.88886353
|
|
459 -2.9871562 -0.88886353 -0.88307256
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.05527156868621
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.53311400765344
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.86377175688087
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.979123874414294
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.93643027185737
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.935460694539874
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
459 -2.9871562 -0.88886353 -0.88307256
|
|
460 -2.9871562 -0.88886353 -0.86062542
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.86377175688087
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.979123874414294
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.0944710194955
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.65609761828349
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.07701476215221
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.75187495106624
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
460 -2.9871562 -0.88886353 -0.86062542
|
|
461 -2.9871562 -0.88886353 -0.87932292
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.0944710194955
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.65609761828349
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.21781034866239
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y -0.0193086504936243
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
461 -2.9871562 -0.88886353 -0.87932292
|
|
462 -2.9871562 -0.88886353 -0.84113792
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.49241850216161
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.62302048964632
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.46428811390172
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.72214555306566
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
462 -2.9871562 -0.88886353 -0.84113792
|
|
463 -2.9871562 -0.88886353 -0.86531853
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.49241850216161
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.62302048964632
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.636496813693905
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.67731568786004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.703246589103603
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.73100906583169
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
463 -2.9871562 -0.88886353 -0.86531853
|
|
464 -2.9871562 -0.88886353 -0.85111057
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.636496813693905
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.67731568786004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.13253129164086
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65379038615358
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.0545358721386
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.56091283126009
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
464 -2.9871562 -0.88886353 -0.85111057
|
|
465 -2.9871562 -0.88886353 -0.71392224
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.13253129164086
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.65379038615358
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.42834627150613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.4691439980765
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.5081527423771
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.47238255684573
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
465 -2.9871562 -0.88886353 -0.71392224
|
|
466 -2.9871562 -0.88886353 -0.86866568
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.42834627150613
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.4691439980765
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.51600958505536
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.73383900685441
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
466 -2.9871562 -0.88886353 -0.86866568
|
|
467 -2.9871562 -0.88886353 -0.87868054
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80888134757167
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.87047326537469
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.83821101704723
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.93459080430368
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
467 -2.9871562 -0.88886353 -0.87868054
|
|
468 -2.9871562 -0.88886353 -0.86683867
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.80888134757167
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.87047326537469
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.97641189375564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.79607654782632
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.974634220988
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.75589405270913
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
468 -2.9871562 -0.88886353 -0.86683867
|
|
469 -2.9871562 -0.88886353 -0.85257734
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.97641189375564
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.79607654782632
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15834543148385
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.95142827413148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.12454481760369
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.94046374938554
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
469 -2.9871562 -0.88886353 -0.85257734
|
|
470 -2.9871562 -0.88886353 -0.88442556
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.15834543148385
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.95142827413148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.39214122374269
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.32321853962206
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.35480908234331
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.28787796821856
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
470 -2.9871562 -0.88886353 -0.88442556
|
|
471 -2.9871562 -0.88886353 -0.75982853
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.39214122374269
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.32321853962206
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.75239680647192
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.22711012281474
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.66485737203894
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.14631723083552
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
471 -2.9871562 -0.88886353 -0.75982853
|
|
472 -2.9871562 -0.88886353 -0.73311386
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.75239680647192
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.22711012281474
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.17907547671348
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.72399175139764
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.13396360594779
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.69964367123941
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
472 -2.9871562 -0.88886353 -0.73311386
|
|
473 -2.9871562 -0.88886353 -0.89031801
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.890318005719568
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 176
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0309651374816895
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.96139423034257
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x -0.0381707668304443
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 2.02808933637208
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
473 -2.9871562 -0.89031801 -0.89031801
|
|
474 -2.9871562 -0.89031801 -0.85447669
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 0.0309651374816895
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.96139423034257
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.58716782489245
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40188271131778
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.55186419644778
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.39371643390918
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
474 -2.9871562 -0.89031801 -0.85447669
|
|
475 -2.9871562 -0.89031801 -0.86889161
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.58716782489245
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40188271131778
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.13396360594779
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.69964367123941
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.23381229359656
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.76145812245706
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
475 -2.9871562 -0.89031801 -0.86889161
|
|
476 -2.9871562 -0.89031801 -0.87623167
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.13396360594779
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.69964367123941
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.44501340229284
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0728780150413514
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.52416012127172
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.163225507736206
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
476 -2.9871562 -0.89031801 -0.87623167
|
|
477 -2.9871562 -0.89031801 -0.83351133
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.44501340229284
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0728780150413514
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.17658477782765
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.80986476702821
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.15053440093556
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.81802417798173
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
477 -2.9871562 -0.89031801 -0.83351133
|
|
478 -2.9871562 -0.89031801 -0.87366868
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.17658477782765
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.80986476702821
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.28540751695195
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54694495146471
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.23822855710545
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.53474653904634
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
478 -2.9871562 -0.89031801 -0.87366868
|
|
479 -2.9871562 -0.89031801 -0.88572498
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.28540751695195
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.54694495146471
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.05527156868621
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.53311400765344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.10271323004409
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.45094821804925
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
479 -2.9871562 -0.89031801 -0.88572498
|
|
480 -2.9871562 -0.89031801 -0.83719732
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.05527156868621
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.53311400765344
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.2623671062729
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85691285512513
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.33299971897813
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.87642453095979
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
480 -2.9871562 -0.89031801 -0.83719732
|
|
481 -2.9871562 -0.89031801 -0.89699502
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.896995015424718
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 177
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.28540751695195
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54694495146471
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.3012590146021
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.54728171770769
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
481 -2.9871562 -0.89699502 -0.89699502
|
|
482 -2.9871562 -0.89699502 -0.89726848
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.897268482996803
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 178
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19670169114628
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45894124832415
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.28887386083164
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.48794988718295
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
482 -2.9871562 -0.89726848 -0.89726848
|
|
483 -2.9871562 -0.89726848 -0.87607999
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.19670169114628
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.45894124832415
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.13253129164086
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65379038615358
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.22771677414284
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.74925063414705
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
483 -2.9871562 -0.89726848 -0.87607999
|
|
484 -2.9871562 -0.89726848 -0.88577969
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.13253129164086
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.65379038615358
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.94675312637188
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.975284381616443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.96087540983059
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 1.01541907380852
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
484 -2.9871562 -0.89726848 -0.88577969
|
|
485 -2.9871562 -0.89726848 -0.88119407
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.94675312637188
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.975284381616443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.49241850216161
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.62302048964632
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.55287954647313
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.68441688580645
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
485 -2.9871562 -0.89726848 -0.88119407
|
|
486 -2.9871562 -0.89726848 -0.8225804
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.49241850216161
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.62302048964632
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.13253129164086
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65379038615358
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.16361460129128
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.71165227456224
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
486 -2.9871562 -0.89726848 -0.8225804
|
|
487 -2.9871562 -0.89726848 -0.91656709
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.916567088391419
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 179
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6194513638668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.51495547239976
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.6834881861858
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.59726129715638
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
487 -2.9871562 -0.91656709 -0.91656709
|
|
488 -2.9871562 -0.91656709 -0.89446365
|
|
Loop time of 8.10623e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 10.6194513638668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.51495547239976
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.44501340229284
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0728780150413514
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.51193849880468
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0850179195404054
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
488 -2.9871562 -0.91656709 -0.89446365
|
|
489 -2.9871562 -0.91656709 -0.90717998
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.44501340229284
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0728780150413514
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.1799755902961
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56346605555049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.23478496987374
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.49416983858577
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
489 -2.9871562 -0.91656709 -0.90717998
|
|
490 -2.9871562 -0.91656709 -0.87964192
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.1799755902961
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.56346605555049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.58777606367846
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.84301091405252
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.53418493151446
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.84258589717248
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
490 -2.9871562 -0.91656709 -0.87964192
|
|
491 -2.9871562 -0.91656709 -0.87622614
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.58777606367846
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.84301091405252
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.64581083575373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.1294338900927
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.71182399312144
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.11174833368096
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
491 -2.9871562 -0.91656709 -0.87622614
|
|
492 -2.9871562 -0.91656709 -0.93991406
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.939914055610286
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 180
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80888134757167
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.87047326537469
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.81457791844493
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.9390703198562
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
492 -2.9871562 -0.93991406 -0.93991406
|
|
493 -2.9871562 -0.93991406 -0.92351205
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.80888134757167
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.87047326537469
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.14124523719006
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.51275172558093
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.23123144229107
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.42433375444674
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
493 -2.9871562 -0.93991406 -0.92351205
|
|
494 -2.9871562 -0.93991406 -0.90577262
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.14124523719006
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.51275172558093
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.75239680647192
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.22711012281474
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.69303737520514
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.23017823614177
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
494 -2.9871562 -0.93991406 -0.90577262
|
|
495 -2.9871562 -0.93991406 -0.93576846
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.75239680647192
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.22711012281474
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.528223629394438
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0003870446566
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.609000296989348
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.984621043908919
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
495 -2.9871562 -0.93991406 -0.93576846
|
|
496 -2.9871562 -0.93991406 -0.9639994
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2380.7% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.963999395410182
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 181
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.31488733370514
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0164698362350535
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.30661763031693
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y -0.0829510688781667
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
496 -2.9871562 -0.9639994 -0.9639994
|
|
497 -2.9871562 -0.9639994 -0.96260988
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.31488733370514
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.0164698362350535
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18878640571939
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5354710811873
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.17021684090005
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.59528572504716
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
497 -2.9871562 -0.9639994 -0.96260988
|
|
498 -2.9871562 -0.9639994 -0.95195437
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.18878640571939
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5354710811873
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.43141517479192
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.56478210632998
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.51571308214437
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.64280260746676
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
498 -2.9871562 -0.9639994 -0.95195437
|
|
499 -2.9871562 -0.9639994 -0.95291895
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.43141517479192
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.56478210632998
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.3012590146021
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54728171770769
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.23520749568502
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.53982411568361
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
499 -2.9871562 -0.9639994 -0.95291895
|
|
500 -2.9871562 -0.9639994 -0.95857915
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.3012590146021
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.54728171770769
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.03489085395328
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.55223173254892
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 6.06574318368427
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.63367779606744
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
500 -2.9871562 -0.9639994 -0.95857915
|
|
501 -2.9871562 -0.9639994 -0.932836
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 6.03489085395328
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.55223173254892
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37933925469132
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.58286277001101
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.30351765234681
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.67239878123003
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
501 -2.9871562 -0.9639994 -0.932836
|
|
502 -2.9871562 -0.9639994 -0.95360525
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.37933925469132
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.58286277001101
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.65137007117053
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.58490908497735
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.56707957863589
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.49000581854745
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
502 -2.9871562 -0.9639994 -0.95360525
|
|
503 -2.9871562 -0.9639994 -0.93084143
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.65137007117053
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.58490908497735
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2262481812498
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83032892915109
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.201530552294
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.91622455092767
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
503 -2.9871562 -0.9639994 -0.93084143
|
|
504 -2.9871562 -0.9639994 -0.95018356
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.2262481812498
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.83032892915109
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0309651374816895
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.96139423034257
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 0.0538676500320435
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.89676245830125
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
504 -2.9871562 -0.9639994 -0.95018356
|
|
505 -2.9871562 -0.9639994 -0.98671044
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.986710437088353
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 182
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.85538826822578
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.91704781028131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.83482123255073
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.90886334153512
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
505 -2.9871562 -0.98671044 -0.98671044
|
|
506 -2.9871562 -0.98671044 -0.98721841
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -0.987218412835963
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 183
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0324743509292791
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.35604211416506
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 0.0200411319732854
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.26692909326815
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
506 -2.9871562 -0.98721841 -0.98721841
|
|
507 -2.9871562 -0.98721841 -0.78827279
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0324743509292791
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.35604211416506
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.389929051795865
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66520722264215
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.453980632224942
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.56575111502573
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
507 -2.9871562 -0.98721841 -0.78827279
|
|
508 -2.9871562 -0.98721841 -0.97613202
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 42 x ${x0}
|
|
set atom 42 x 0.389929051795865
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 42 y ${y0}
|
|
set atom 42 y 4.66520722264215
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.70367804964019
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.934533329713668
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.62075852354003
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.885039313543166
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
508 -2.9871562 -0.98721841 -0.97613202
|
|
509 -2.9871562 -0.98721841 -0.98324775
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.70367804964019
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.934533329713668
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.42834627150613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.4691439980765
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.33605608462411
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.51777298395831
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
509 -2.9871562 -0.98721841 -0.98324775
|
|
510 -2.9871562 -0.98721841 -0.9309481
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.42834627150613
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.4691439980765
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0324743509292791
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.35604211416506
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
510 -2.9871562 -0.98721841 -0.9309481
|
|
511 -2.9871562 -0.98721841 -1.0056265
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.00562648061524
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 184
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.58716782489245
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40188271131778
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
511 -2.9871562 -1.0056265 -1.0056265
|
|
512 -2.9871562 -1.0056265 -1.0232675
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.02326748475135
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 185
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.97641189375564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.79607654782632
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 7.01354279795333
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.75407738658288
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
512 -2.9871562 -1.0232675 -1.0232675
|
|
513 -2.9871562 -1.0232675 -0.97235281
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.97641189375564
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.79607654782632
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.03489085395328
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.55223173254892
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 6.12476801831714
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.5479519760029
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
513 -2.9871562 -1.0232675 -0.97235281
|
|
514 -2.9871562 -1.0232675 -0.9733093
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 6.03489085395328
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.55223173254892
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.94675312637188
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.975284381616443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.89360781310894
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.970815511453479
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
514 -2.9871562 -1.0232675 -0.9733093
|
|
515 -2.9871562 -1.0232675 -1.0238261
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.02382614480157
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 186
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.11236243842937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.24853718198832
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.16749274133541
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.34748827137049
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
515 -2.9871562 -1.0238261 -1.0238261
|
|
516 -2.9871562 -1.0238261 -0.95167848
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.11236243842937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.24853718198832
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.69907911896487
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46656938330165
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.73431064963122
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.40972129837504
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
516 -2.9871562 -1.0238261 -0.95167848
|
|
517 -2.9871562 -1.0238261 -1.0061933
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.69907911896487
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46656938330165
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71809613902999
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45324923531046
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.78488953311874
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.49416505829325
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
517 -2.9871562 -1.0238261 -1.0061933
|
|
518 -2.9871562 -1.0238261 -1.0277688
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.02776876335561
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 187
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.74200649777537
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32967373050746
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.69423400679713
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.37340822137889
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
518 -2.9871562 -1.0277688 -1.0277688
|
|
519 -2.9871562 -1.0277688 -0.97298252
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.74200649777537
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.32967373050746
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.8102262306082
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.35523183670306
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.79539506910918
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.31491797294879
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
519 -2.9871562 -1.0277688 -0.97298252
|
|
520 -2.9871562 -1.0277688 -1.0338351
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.03383507967303
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 188
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.03878695090466
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.69885422749651
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.05503968318158
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.70494679970873
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
520 -2.9871562 -1.0338351 -1.0338351
|
|
521 -2.9871562 -1.0338351 -1.0336409
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.03364089763611
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 189
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.97641189375564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.79607654782632
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 7.03693694153472
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.80541259023049
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
521 -2.9871562 -1.0336409 -1.0336409
|
|
522 -2.9871562 -1.0336409 -0.99916001
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.97641189375564
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.79607654782632
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.389929051795865
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66520722264215
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.452082355419064
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.6216128265278
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
522 -2.9871562 -1.0336409 -0.99916001
|
|
523 -2.9871562 -1.0336409 -1.0463628
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.04636276339571
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 190
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4842599514982
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47453133598796
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.4157506708166
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.43439372316829
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
523 -2.9871562 -1.0463628 -1.0463628
|
|
524 -2.9871562 -1.0463628 -1.0723561
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.07235605530644
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 191
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.29530951181317
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.46676344003939
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
524 -2.9871562 -1.0723561 -1.0723561
|
|
525 -2.9871562 -1.0723561 -1.0678198
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.43885856071379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.558475553443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.49106645980742
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.52063305323319
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
525 -2.9871562 -1.0723561 -1.0678198
|
|
526 -2.9871562 -1.0723561 -1.0502957
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.43885856071379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.558475553443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69588495691252
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61304315680429
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
526 -2.9871562 -1.0723561 -1.0502957
|
|
527 -2.9871562 -1.0723561 -1.0885874
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.08858738769647
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 192
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.0944710194955
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.65609761828349
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.0131996929536
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.75257790440486
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
527 -2.9871562 -1.0885874 -1.0885874
|
|
528 -2.9871562 -1.0885874 -1.0638265
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.0944710194955
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.65609761828349
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.96917489726535
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.94184854003289
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
528 -2.9871562 -1.0885874 -1.0638265
|
|
529 -2.9871562 -1.0885874 -0.90647361
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.23131274381543
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.5164034875896
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
529 -2.9871562 -1.0885874 -0.90647361
|
|
530 -2.9871562 -1.0885874 -0.86951856
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.89277292449466
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.861734314668505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.92459598739139
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.868917449224322
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
530 -2.9871562 -1.0885874 -0.86951856
|
|
531 -2.9871562 -1.0885874 -1.0822055
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2380.7% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.89277292449466
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.861734314668505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.35647287765409
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0709162235259985
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
531 -2.9871562 -1.0885874 -1.0822055
|
|
532 -2.9871562 -1.0885874 -1.0567824
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.887986353236964
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.30461881864398
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.926390245754054
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.23904097783893
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
532 -2.9871562 -1.0885874 -1.0567824
|
|
533 -2.9871562 -1.0885874 -1.1357873
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.13578732430946
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 193
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.84334465781337
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.64102999702921
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.80639883795863
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.64886432425013
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
533 -2.9871562 -1.1357873 -1.1357873
|
|
534 -2.9871562 -1.1357873 -1.1603418
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.16034183744779
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 194
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.14132251460106
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.91687022799417
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.07356384713203
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.91288957947656
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
534 -2.9871562 -1.1603418 -1.1603418
|
|
535 -2.9871562 -1.1603418 -1.1542354
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.14132251460106
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.91687022799417
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.83310471732608
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3484317771345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.78838685710422
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.40297114767131
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
535 -2.9871562 -1.1603418 -1.1542354
|
|
536 -2.9871562 -1.1603418 -1.1560379
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.83310471732608
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.3484317771345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.70367804964019
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.934533329713668
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.6697051664157
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.985170360315169
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
536 -2.9871562 -1.1603418 -1.1560379
|
|
537 -2.9871562 -1.1603418 -1.1655055
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.1655054836766
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 195
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.1440482588485
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36340260423716
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.16308992821724
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.28462620891627
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
537 -2.9871562 -1.1655055 -1.1655055
|
|
538 -2.9871562 -1.1655055 -1.171623
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.17162303161698
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 196
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.39214122374269
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.32321853962206
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.32937240679475
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.25091127481722
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
538 -2.9871562 -1.171623 -1.171623
|
|
539 -2.9871562 -1.171623 -0.84968246
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.39214122374269
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.32321853962206
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.26238644519711
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.56174433555865
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
539 -2.9871562 -1.171623 -0.84968246
|
|
540 -2.9871562 -1.171623 -0.9574977
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6194513638668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.51495547239976
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.5860912402325
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.57869628613191
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
540 -2.9871562 -1.171623 -0.9574977
|
|
541 -2.9871562 -1.171623 -1.0278727
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 10.6194513638668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.51495547239976
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37933925469132
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.58286277001101
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.3256844647667
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.58211661522585
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
541 -2.9871562 -1.171623 -1.0278727
|
|
542 -2.9871562 -1.171623 -1.1696314
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.37933925469132
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.58286277001101
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.17658477782765
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.80986476702821
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.25292225837269
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.7410068945421
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
542 -2.9871562 -1.171623 -1.1696314
|
|
543 -2.9871562 -1.171623 -1.1846356
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.18463562648629
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 197
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.670342476764585
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.59568084017267
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.576297290721799
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.5338054491662
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
543 -2.9871562 -1.1846356 -1.1846356
|
|
544 -2.9871562 -1.1846356 -1.1389109
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.670342476764585
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.59568084017267
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19226642608205
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.99900682351654
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.13793087958852
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.96995517394607
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
544 -2.9871562 -1.1846356 -1.1389109
|
|
545 -2.9871562 -1.1846356 -1.1728923
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.19226642608205
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.99900682351654
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.14124523719006
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.51275172558093
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.14655829985791
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.47608772840762
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
545 -2.9871562 -1.1846356 -1.1728923
|
|
546 -2.9871562 -1.1846356 -1.1882644
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.18826444924548
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 198
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.79539506910918
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.31491797294879
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.83479673145888
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.36937834348941
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
546 -2.9871562 -1.1882644 -1.1882644
|
|
547 -2.9871562 -1.1882644 -1.1612136
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.79539506910918
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.31491797294879
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.43885856071379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.558475553443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.38540015617277
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.61200227682786
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
547 -2.9871562 -1.1882644 -1.1612136
|
|
548 -2.9871562 -1.1882644 -1.179579
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.43885856071379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.558475553443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.05503968318158
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.70494679970873
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.05746106227094
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.70282073779238
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
548 -2.9871562 -1.1882644 -1.179579
|
|
549 -2.9871562 -1.1882644 -1.1878594
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.05503968318158
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.70494679970873
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.63165215411608
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.4836135896709
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
549 -2.9871562 -1.1882644 -1.1878594
|
|
550 -2.9871562 -1.1882644 -1.1533465
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.45611415305997
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.81623291535508
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
550 -2.9871562 -1.1882644 -1.1533465
|
|
551 -2.9871562 -1.1882644 -1.0631308
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.25381002505036
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.80343433184755
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.29856565077515
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.75675644440782
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
551 -2.9871562 -1.1882644 -1.0631308
|
|
552 -2.9871562 -1.1882644 -1.2537413
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.25374129016093
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 199
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.1464075712268
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56554357544413
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 7.19690846481964
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.5210548831605
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
552 -2.9871562 -1.2537413 -1.2537413
|
|
553 -2.9871562 -1.2537413 -1.2257889
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 74 x ${x0}
|
|
set atom 74 x 7.1464075712268
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 74 y ${y0}
|
|
set atom 74 y 6.56554357544413
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.95588066298515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.958170147645798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.86607733685524
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.979833896863785
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
553 -2.9871562 -1.2537413 -1.2257889
|
|
554 -2.9871562 -1.2537413 -1.2007187
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.95588066298515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.958170147645798
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.25292225837269
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.7410068945421
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.28529538869419
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.75018524689806
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
554 -2.9871562 -1.2537413 -1.2007187
|
|
555 -2.9871562 -1.2537413 -1.2401067
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.25292225837269
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.7410068945421
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.69907911896487
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46656938330165
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.70111999392291
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.45056509510509
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
555 -2.9871562 -1.2537413 -1.2401067
|
|
556 -2.9871562 -1.2537413 -1.2528973
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.25289727552546
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 200
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80639883795863
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.64886432425013
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.86946899214869
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.6192339970254
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
556 -2.9871562 -1.2528973 -1.2528973
|
|
557 -2.9871562 -1.2528973 -1.2342341
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.80639883795863
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.64886432425013
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.50696252742235
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.69319788162904
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.52077838340227
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.77947589104371
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
557 -2.9871562 -1.2528973 -1.2342341
|
|
558 -2.9871562 -1.2528973 -1.1743537
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.50696252742235
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.69319788162904
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.31983832835275
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28122769105762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.24646600007135
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 9.29231714713901
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
558 -2.9871562 -1.2528973 -1.1743537
|
|
559 -2.9871562 -1.2528973 -1.1973995
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.31983832835275
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 9.28122769105762
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0538676500320435
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.89676245830125
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x -0.00926936864852902
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.95804303071565
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
559 -2.9871562 -1.2528973 -1.1973995
|
|
560 -2.9871562 -1.2528973 -1.244401
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 0.0538676500320435
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.89676245830125
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.15963261762963
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.49809441890979
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
560 -2.9871562 -1.2528973 -1.244401
|
|
561 -2.9871562 -1.2528973 -1.2490862
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.64777944286299
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.8657853600631
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.66067210634184
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.84075683328011
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
561 -2.9871562 -1.2528973 -1.2490862
|
|
562 -2.9871562 -1.2528973 -1.2550377
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.25503765055882
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 201
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.49241850216161
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.62302048964632
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.53355492193471
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.57107198996675
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
562 -2.9871562 -1.2550377 -1.2550377
|
|
563 -2.9871562 -1.2550377 -1.2016104
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.49241850216161
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.62302048964632
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0538676500320435
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.89676245830125
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 0.095151686668396
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.81934415481156
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
563 -2.9871562 -1.2550377 -1.2016104
|
|
564 -2.9871562 -1.2550377 -1.2469243
|
|
Loop time of 8.01086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 0.0538676500320435
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.89676245830125
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.75239680647192
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.22711012281474
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.7991147720748
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.1301974765211
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
564 -2.9871562 -1.2550377 -1.2469243
|
|
565 -2.9871562 -1.2550377 -0.96349111
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.75239680647192
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.22711012281474
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16308992821724
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.28462620891627
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.12704094368965
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.33986731685694
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
565 -2.9871562 -1.2550377 -0.96349111
|
|
566 -2.9871562 -1.2550377 -1.2499595
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 98 x ${x0}
|
|
set atom 98 x 9.16308992821724
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 98 y ${y0}
|
|
set atom 98 y 8.28462620891627
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2262481812498
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83032892915109
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1877183679602
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.75864233943323
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
566 -2.9871562 -1.2550377 -1.2499595
|
|
567 -2.9871562 -1.2550377 -1.2548292
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.2262481812498
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.83032892915109
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.9486086213523
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50839406982889
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.87151443599998
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.51532517210474
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
567 -2.9871562 -1.2550377 -1.2548292
|
|
568 -2.9871562 -1.2550377 -1.2376372
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.9486086213523
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.50839406982889
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54351456640837
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68936000628603
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.57312260149595
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.59592626853121
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
568 -2.9871562 -1.2550377 -1.2376372
|
|
569 -2.9871562 -1.2550377 -1.2397305
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54351456640837
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.68936000628603
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.89360781310894
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.970815511453479
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.85064032672741
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.992341895807117
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
569 -2.9871562 -1.2550377 -1.2397305
|
|
570 -2.9871562 -1.2550377 -1.2408238
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.89360781310894
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.970815511453479
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.74200649777537
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32967373050746
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.81409508505946
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.41906071819362
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
570 -2.9871562 -1.2550377 -1.2408238
|
|
571 -2.9871562 -1.2550377 -1.2626915
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.26269149152748
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 202
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.49241850216161
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.62302048964632
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.55629055340062
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.57657450003756
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
571 -2.9871562 -1.2626915 -1.2626915
|
|
572 -2.9871562 -1.2626915 -1.1697816
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.49241850216161
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.62302048964632
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.636496813693905
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.67731568786004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.668525441089535
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.65698702308038
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
572 -2.9871562 -1.2626915 -1.1697816
|
|
573 -2.9871562 -1.2626915 -1.2342241
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.636496813693905
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.67731568786004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.8117458124919
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.46798524774608
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.80131718118621
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.54258154548702
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
573 -2.9871562 -1.2626915 -1.2342241
|
|
574 -2.9871562 -1.2626915 -1.1819906
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.8117458124919
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.46798524774608
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.6895772715373
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.71277494782373
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
574 -2.9871562 -1.2626915 -1.1819906
|
|
575 -2.9871562 -1.2626915 -1.2464354
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.83226965864134
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.6243641650097
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
575 -2.9871562 -1.2626915 -1.2464354
|
|
576 -2.9871562 -1.2626915 -1.2348488
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19670169114628
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45894124832415
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.25831706285038
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.46091093149447
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
576 -2.9871562 -1.2626915 -1.2348488
|
|
577 -2.9871562 -1.2626915 -1.2605495
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.19670169114628
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.45894124832415
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.25292225837269
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.7410068945421
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
577 -2.9871562 -1.2626915 -1.2605495
|
|
578 -2.9871562 -1.2626915 -1.2654105
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.2654105168996
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 203
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7421086748295
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0381360530853272
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.6441186865025
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y -0.0446481108665466
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
578 -2.9871562 -1.2654105 -1.2654105
|
|
579 -2.9871562 -1.2654105 -1.329935
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.32993497581692
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 204
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.38658518313486
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46601674881243
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.39550770043451
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.38732918825411
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
579 -2.9871562 -1.329935 -1.329935
|
|
580 -2.9871562 -1.329935 -1.2619596
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.38658518313486
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.46601674881243
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.50696252742235
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.69319788162904
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.43240578332369
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.72700328772264
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
580 -2.9871562 -1.329935 -1.2619596
|
|
581 -2.9871562 -1.329935 -1.2729951
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.50696252742235
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.69319788162904
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.419449497847
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.62166059775483
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.49239535489503
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.71645880503785
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
581 -2.9871562 -1.329935 -1.2729951
|
|
582 -2.9871562 -1.329935 -1.3581576
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.35815762308786
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 205
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1610254410764
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.2609955064207
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1694799665471
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.22209194816646
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
582 -2.9871562 -1.3581576 -1.3581576
|
|
583 -2.9871562 -1.3581576 -1.3477163
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1610254410764
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.2609955064207
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 0.0298782348633
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.42559107866549
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
583 -2.9871562 -1.3581576 -1.3477163
|
|
584 -2.9871562 -1.3581576 -1.3522015
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15834543148385
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.95142827413148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.13842718044625
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.85985663316316
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
584 -2.9871562 -1.3581576 -1.3522015
|
|
585 -2.9871562 -1.3581576 -1.3558187
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.15834543148385
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.95142827413148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.24745409885312
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.41848703947329
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
585 -2.9871562 -1.3581576 -1.3558187
|
|
586 -2.9871562 -1.3581576 -1.2531733
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.93844582477913
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28443172681659
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 1.99748616854057
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.28337218273013
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
586 -2.9871562 -1.3581576 -1.2531733
|
|
587 -2.9871562 -1.3581576 -1.3795275
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.37952748168855
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 206
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.42834627150613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.4691439980765
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.52578634738046
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.47681858484942
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
587 -2.9871562 -1.3795275 -1.3795275
|
|
588 -2.9871562 -1.3795275 -1.3430632
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.42834627150613
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.4691439980765
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37933925469132
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.58286277001101
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.37270225365372
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.5350309247275
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
588 -2.9871562 -1.3795275 -1.3430632
|
|
589 -2.9871562 -1.3795275 -1.3805006
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.38050057431537
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 207
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.83482123255073
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.90886334153512
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
589 -2.9871562 -1.3805006 -1.3805006
|
|
590 -2.9871562 -1.3805006 -1.3816553
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.38165527696185
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 208
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.43141517479192
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.56478210632998
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.40136385996114
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.62311518137652
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
590 -2.9871562 -1.3816553 -1.3816553
|
|
591 -2.9871562 -1.3816553 -1.3625154
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.43141517479192
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.56478210632998
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.44271840571481
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.64753458066117
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.50014636038858
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.73485736413132
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
591 -2.9871562 -1.3816553 -1.3625154
|
|
592 -2.9871562 -1.3816553 -1.3831312
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.38313121598977
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 209
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.3012590146021
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54728171770769
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.39509936332265
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.57799570505815
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
592 -2.9871562 -1.3831312 -1.3831312
|
|
593 -2.9871562 -1.3831312 -1.3723506
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.3012590146021
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.54728171770769
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.34202759662534
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y -0.0192600131034876
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
593 -2.9871562 -1.3831312 -1.3723506
|
|
594 -2.9871562 -1.3831312 -1.3807315
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.31983832835275
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28122769105762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.36090334176141
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 9.36127550113529
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
594 -2.9871562 -1.3831312 -1.3807315
|
|
595 -2.9871562 -1.3831312 -1.36366
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.31983832835275
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 9.28122769105762
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.0883078245227
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.34910107769069
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.18029399195358
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.40897090353069
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
595 -2.9871562 -1.3831312 -1.36366
|
|
596 -2.9871562 -1.3831312 -1.3483502
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 7.0883078245227
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.34910107769069
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.99748616854057
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28337218273013
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.01127850452766
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.27465030658572
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
596 -2.9871562 -1.3831312 -1.3483502
|
|
597 -2.9871562 -1.3831312 -1.3850537
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.38505367883356
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 210
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.15155310948544
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.8275491871602
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.23193701823407
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.89866228482789
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
597 -2.9871562 -1.3850537 -1.3850537
|
|
598 -2.9871562 -1.3850537 -1.3473948
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.15155310948544
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.8275491871602
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.95588066298515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.958170147645798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.91207848507911
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 1.00596296380791
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
598 -2.9871562 -1.3850537 -1.3473948
|
|
599 -2.9871562 -1.3850537 -1.3326117
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.95588066298515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.958170147645798
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.1799755902961
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56346605555049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.23172874171288
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.56647083298198
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
599 -2.9871562 -1.3850537 -1.3326117
|
|
600 -2.9871562 -1.3850537 -1.3674685
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.1799755902961
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.56346605555049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.05527156868621
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.53311400765344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 6.96265421190902
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.54610840433999
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
600 -2.9871562 -1.3850537 -1.3674685
|
|
601 -2.9871562 -1.3850537 -1.3314972
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.05527156868621
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.53311400765344
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49239535489503
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71645880503785
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.4058857814354
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.74886415763032
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
601 -2.9871562 -1.3850537 -1.3314972
|
|
602 -2.9871562 -1.3850537 -1.3256792
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.49239535489503
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.71645880503785
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31064851680662
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.91864991567201
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.29727901616957
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.88125138661928
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
602 -2.9871562 -1.3850537 -1.3256792
|
|
603 -2.9871562 -1.3850537 -1.3764088
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31064851680662
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.91864991567201
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6441186865025
|
|
variable y0 equal ${yi}
|
|
variable y0 equal -0.0446481108665466
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.6847808917218
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 0.0503261208534241
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
603 -2.9871562 -1.3850537 -1.3764088
|
|
604 -2.9871562 -1.3850537 -1.3057418
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.6441186865025
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y -0.0446481108665466
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49239535489503
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71645880503785
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.58295833030168
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.68115541501176
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
604 -2.9871562 -1.3850537 -1.3057418
|
|
605 -2.9871562 -1.3850537 -1.3784599
|
|
Loop time of 8.58307e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
1165.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.49239535489503
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.71645880503785
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80888134757167
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.87047326537469
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.81428678551799
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.78096287223199
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
605 -2.9871562 -1.3850537 -1.3784599
|
|
606 -2.9871562 -1.3850537 -1.3839863
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.80888134757167
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.87047326537469
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.95588066298515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.958170147645798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 9.04897592980415
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.963812907445755
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
606 -2.9871562 -1.3850537 -1.3839863
|
|
607 -2.9871562 -1.3850537 -1.3757286
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.95588066298515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.958170147645798
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19226642608205
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.99900682351654
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.19158099650899
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 2.0968829073674
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
607 -2.9871562 -1.3850537 -1.3757286
|
|
608 -2.9871562 -1.3850537 -1.329932
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.19226642608205
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.99900682351654
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.609000296989348
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.984621043908919
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.661875839630034
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.953116424787367
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
608 -2.9871562 -1.3850537 -1.329932
|
|
609 -2.9871562 -1.3850537 -1.374074
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.609000296989348
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.984621043908919
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.6697051664157
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.985170360315169
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.74688103397323
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 1.00073587487968
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
609 -2.9871562 -1.3850537 -1.374074
|
|
610 -2.9871562 -1.3850537 -1.3687956
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.6697051664157
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.985170360315169
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.50014636038858
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73485736413132
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.44109354733545
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.77544760270249
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
610 -2.9871562 -1.3850537 -1.3687956
|
|
611 -2.9871562 -1.3850537 -1.291347
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.50014636038858
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.73485736413132
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.79853938141947
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.56348908299372
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.7123203686822
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.54204444044993
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
611 -2.9871562 -1.3850537 -1.291347
|
|
612 -2.9871562 -1.3850537 -1.3520084
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.79853938141947
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.56348908299372
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.62032703041811
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920044656503527
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.63596331953783
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 1.00232377837929
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
612 -2.9871562 -1.3850537 -1.3520084
|
|
613 -2.9871562 -1.3850537 -1.3682658
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.62032703041811
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.920044656503527
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6441186865025
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.26140048015445
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.6749607046299
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.28974660146564
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
613 -2.9871562 -1.3850537 -1.3682658
|
|
614 -2.9871562 -1.3850537 -1.3705218
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.6441186865025
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.26140048015445
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16361460129128
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71165227456224
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.20289023558007
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.77375853819978
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
614 -2.9871562 -1.3850537 -1.3705218
|
|
615 -2.9871562 -1.3850537 -1.3811222
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.16361460129128
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.71165227456224
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.14132251460106
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.91687022799417
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.12524742800743
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 5.00506101006433
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
615 -2.9871562 -1.3850537 -1.3811222
|
|
616 -2.9871562 -1.3850537 -1.3105706
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.14132251460106
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.91687022799417
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.467086871066953
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.28344582237299
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.495169158378507
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.19806424297388
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
616 -2.9871562 -1.3850537 -1.3105706
|
|
617 -2.9871562 -1.3850537 -1.3414633
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.467086871066953
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.28344582237299
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.71175088165876
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.71374509279924
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.65862675188657
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.65731769745546
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
617 -2.9871562 -1.3850537 -1.3414633
|
|
618 -2.9871562 -1.3850537 -1.3676177
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.71175088165876
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.71374509279924
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.9486086213523
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50839406982889
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.93977924227057
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.55731870666971
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
618 -2.9871562 -1.3850537 -1.3676177
|
|
619 -2.9871562 -1.3850537 -1.3562614
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.9486086213523
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.50839406982889
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.62032703041811
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920044656503527
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.61625435232897
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.9234049756411
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
619 -2.9871562 -1.3850537 -1.3562614
|
|
620 -2.9871562 -1.3850537 -1.3843346
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.62032703041811
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.920044656503527
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.62032703041811
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920044656503527
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.69268700957079
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 1.00773170779976
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
620 -2.9871562 -1.3850537 -1.3843346
|
|
621 -2.9871562 -1.3850537 -1.3680031
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.62032703041811
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.920044656503527
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.80785045265495
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.86851253482201
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
621 -2.9871562 -1.3850537 -1.3680031
|
|
622 -2.9871562 -1.3850537 -1.3840955
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.467086871066953
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.28344582237299
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.44764589826193
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.32563534893091
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
622 -2.9871562 -1.3850537 -1.3840955
|
|
623 -2.9871562 -1.3850537 -1.3872811
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.38728108349954
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 211
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.03489085395328
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.55223173254892
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.9899615760564
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.5907792245762
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
623 -2.9871562 -1.3872811 -1.3872811
|
|
624 -2.9871562 -1.3872811 -1.4127818
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.41278180893224
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 212
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.99147927402794
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.85271881791451
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
624 -2.9871562 -1.4127818 -1.4127818
|
|
625 -2.9871562 -1.4127818 -1.343882
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.95588066298515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.958170147645798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 9.00074370820076
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.970562859285202
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
625 -2.9871562 -1.4127818 -1.343882
|
|
626 -2.9871562 -1.4127818 -1.4088029
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.95588066298515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.958170147645798
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.65137007117053
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.58490908497735
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.65167639136096
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.64821097010537
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
626 -2.9871562 -1.4127818 -1.4088029
|
|
627 -2.9871562 -1.4127818 -1.4171293
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.41712932007563
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 213
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54351456640837
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68936000628603
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.52418797491667
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.67949695153368
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
627 -2.9871562 -1.4171293 -1.4171293
|
|
628 -2.9871562 -1.4171293 -1.4158179
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54351456640837
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.68936000628603
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.50696252742235
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.69319788162904
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.50189744391863
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.62625844423967
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
628 -2.9871562 -1.4171293 -1.4158179
|
|
629 -2.9871562 -1.4171293 -1.4175466
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.41754664501398
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 214
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.83310471732608
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3484317771345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.76399728019229
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.28182130970057
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
629 -2.9871562 -1.4175466 -1.4175466
|
|
630 -2.9871562 -1.4175466 -1.3724141
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.83310471732608
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.3484317771345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95269535421668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50253551358148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.93783021807014
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.47542828673288
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
630 -2.9871562 -1.4175466 -1.3724141
|
|
631 -2.9871562 -1.4175466 -1.3978291
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.95269535421668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.50253551358148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.92728100974551
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.81102399798729
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
631 -2.9871562 -1.4175466 -1.3978291
|
|
632 -2.9871562 -1.4175466 -1.390464
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.39499159891379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92000625512666
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.31234352428687
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.89091948649949
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
632 -2.9871562 -1.4175466 -1.390464
|
|
633 -2.9871562 -1.4175466 -1.4261792
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.42617915925012
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 215
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.43885856071379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.558475553443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.48234918514158
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.5516745681067
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
633 -2.9871562 -1.4261792 -1.4261792
|
|
634 -2.9871562 -1.4261792 -1.409773
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.43885856071379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.558475553443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6441186865025
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.26140048015445
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.648263963049
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.2079006861481
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
634 -2.9871562 -1.4261792 -1.409773
|
|
635 -2.9871562 -1.4261792 -1.435484
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.4354839986223
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 216
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55511315026705
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.1494782041344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.61520300069277
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.09114980209201
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
635 -2.9871562 -1.435484 -1.435484
|
|
636 -2.9871562 -1.435484 -1.3869192
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.55511315026705
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.1494782041344
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18878640571939
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5354710811873
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.24505562225687
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.45345857088762
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
636 -2.9871562 -1.435484 -1.3869192
|
|
637 -2.9871562 -1.435484 -1.3820555
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.18878640571939
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5354710811873
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.89360781310894
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.970815511453479
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.83856721519329
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 1.05606873821053
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
637 -2.9871562 -1.435484 -1.3820555
|
|
638 -2.9871562 -1.435484 -1.4041169
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.89360781310894
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.970815511453479
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.86377175688087
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.979123874414294
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.93898677467643
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.922879894483416
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
638 -2.9871562 -1.435484 -1.4041169
|
|
639 -2.9871562 -1.435484 -1.4047063
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.86377175688087
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.979123874414294
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.42834627150613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.4691439980765
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.37511158703881
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.55292977040011
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
639 -2.9871562 -1.435484 -1.4047063
|
|
640 -2.9871562 -1.435484 -1.4270103
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.42834627150613
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.4691439980765
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.48253180264112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83061694285935
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.44324071882841
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.81839132688111
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
640 -2.9871562 -1.435484 -1.4270103
|
|
641 -2.9871562 -1.435484 -1.4081823
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.48253180264112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.83061694285935
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.29856565077515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75675644440782
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.23712824661942
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.7975365237726
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
641 -2.9871562 -1.435484 -1.4081823
|
|
642 -2.9871562 -1.435484 -1.3559627
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.29856565077515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.75675644440782
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.44501340229284
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0728780150413514
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.42581077654135
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.00200206041336068
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
642 -2.9871562 -1.435484 -1.3559627
|
|
643 -2.9871562 -1.435484 -1.4378058
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.43780579475459
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 217
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6194513638668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.51495547239976
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.6798384984188
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.47642980759339
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
643 -2.9871562 -1.4378058 -1.4378058
|
|
644 -2.9871562 -1.4378058 -1.4836523
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.48365228837593
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 218
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16361460129128
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71165227456224
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
644 -2.9871562 -1.4836523 -1.4836523
|
|
645 -2.9871562 -1.4836523 -1.4861225
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.48612248111829
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 219
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.95588066298515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.958170147645798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.86414540726692
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 1.04625742028984
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
645 -2.9871562 -1.4861225 -1.4861225
|
|
646 -2.9871562 -1.4861225 -1.2962603
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.95588066298515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.958170147645798
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80888134757167
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.87047326537469
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.871384983455
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.95588707896569
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
646 -2.9871562 -1.4861225 -1.2962603
|
|
647 -2.9871562 -1.4861225 -1.4163758
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.80888134757167
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.87047326537469
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.14132251460106
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.91687022799417
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.22162594515831
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.96126422041818
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
647 -2.9871562 -1.4861225 -1.4163758
|
|
648 -2.9871562 -1.4861225 -1.4222101
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.14132251460106
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.91687022799417
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.13396360594779
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.69964367123941
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.18394357878715
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.67225230904916
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
648 -2.9871562 -1.4861225 -1.4222101
|
|
649 -2.9871562 -1.4861225 -1.4345983
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.13396360594779
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.69964367123941
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.43885856071379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.558475553443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.34778758684065
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.48445597832398
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
649 -2.9871562 -1.4861225 -1.4345983
|
|
650 -2.9871562 -1.4861225 -1.4784945
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.43885856071379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.558475553443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.609000296989348
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.984621043908919
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.599176199832823
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 1.06154056381019
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
650 -2.9871562 -1.4861225 -1.4784945
|
|
651 -2.9871562 -1.4861225 -1.4548009
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.609000296989348
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.984621043908919
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.6697051664157
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.985170360315169
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.73118131359054
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.95709611963066
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
651 -2.9871562 -1.4861225 -1.4548009
|
|
652 -2.9871562 -1.4861225 -1.4757477
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.6697051664157
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.985170360315169
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.29856565077515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75675644440782
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.29979468662949
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.68506254716051
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
652 -2.9871562 -1.4861225 -1.4757477
|
|
653 -2.9871562 -1.4861225 -1.4910279
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.49102789094257
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 220
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.89360781310894
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.970815511453479
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.84936464427807
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.952607961404651
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
653 -2.9871562 -1.4910279 -1.4910279
|
|
654 -2.9871562 -1.4910279 -1.4806387
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.89360781310894
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.970815511453479
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81409508505946
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.41906071819362
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.90877110282069
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.49039127744731
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
654 -2.9871562 -1.4910279 -1.4806387
|
|
655 -2.9871562 -1.4910279 -1.3776989
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.81409508505946
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.41906071819362
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.35305790105726
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y -0.06727149486542
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
655 -2.9871562 -1.4910279 -1.3776989
|
|
656 -2.9871562 -1.4910279 -1.4837914
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.736381598299
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75094525380266
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.8196943839245
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.67012049718035
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
656 -2.9871562 -1.4910279 -1.4837914
|
|
657 -2.9871562 -1.4910279 -1.4915712
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.49157124334998
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 221
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.70111999392291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45056509510509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.75976018786212
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.53850911394588
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
657 -2.9871562 -1.4915712 -1.4915712
|
|
658 -2.9871562 -1.4915712 -1.4818599
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.70111999392291
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.45056509510509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.4949854779112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0935324668884274
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.45617995737669
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.122891819477081
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
658 -2.9871562 -1.4915712 -1.4818599
|
|
659 -2.9871562 -1.4915712 -1.4624209
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.4949854779112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0935324668884274
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.79539506910918
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.31491797294879
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.84648401020644
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.3616387518909
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
659 -2.9871562 -1.4915712 -1.4624209
|
|
660 -2.9871562 -1.4915712 -1.4576597
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.79539506910918
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.31491797294879
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.66067210634184
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.84075683328011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.73504253824186
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.92310613366463
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
660 -2.9871562 -1.4915712 -1.4576597
|
|
661 -2.9871562 -1.4915712 -1.4755451
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.66067210634184
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.84075683328011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.18484719752828
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0215112447738743
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.27643877028982
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 0.075750613212595
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
661 -2.9871562 -1.4915712 -1.4755451
|
|
662 -2.9871562 -1.4915712 -1.520318
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.52031803392727
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 222
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.58777606367846
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.84301091405252
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.66249351382037
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.75859200927118
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
662 -2.9871562 -1.520318 -1.520318
|
|
663 -2.9871562 -1.520318 -1.5047297
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.58777606367846
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.84301091405252
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.44764589826193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32563534893091
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.365077515045072
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.28618894733484
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
663 -2.9871562 -1.520318 -1.5047297
|
|
664 -2.9871562 -1.520318 -1.477278
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.44764589826193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.32563534893091
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.0944710194955
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.65609761828349
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.18000540136196
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.56114988678859
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
664 -2.9871562 -1.520318 -1.477278
|
|
665 -2.9871562 -1.520318 -1.4498987
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.0944710194955
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.65609761828349
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.50014636038858
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73485736413132
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.49823891638834
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.73309955163132
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
665 -2.9871562 -1.520318 -1.4498987
|
|
666 -2.9871562 -1.520318 -1.5211728
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.52117283696309
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 223
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.95588066298515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.958170147645798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.93586747366935
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.897689135778275
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
666 -2.9871562 -1.5211728 -1.5211728
|
|
667 -2.9871562 -1.5211728 -1.5292357
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.52923573959139
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 224
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37270225365372
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5350309247275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.38908102591248
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.51644262020785
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
667 -2.9871562 -1.5292357 -1.5292357
|
|
668 -2.9871562 -1.5292357 -1.5285944
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.52859437392368
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 225
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.8196943839245
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.67012049718035
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.8444620211773
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.6413920835985
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
668 -2.9871562 -1.5285944 -1.5285944
|
|
669 -2.9871562 -1.5285944 -1.5190388
|
|
Loop time of 7.98702e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 10.8196943839245
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.67012049718035
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.11236243842937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.24853718198832
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.20931401847698
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.32984374679621
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
669 -2.9871562 -1.5285944 -1.5190388
|
|
670 -2.9871562 -1.5285944 -1.4393888
|
|
Loop time of 7.98702e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.11236243842937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.24853718198832
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.648263963049
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2079006861481
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.6936472852879
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.25655743587344
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
670 -2.9871562 -1.5285944 -1.4393888
|
|
671 -2.9871562 -1.5285944 -1.5137636
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.648263963049
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.2079006861481
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.92757778127185
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.76324702473977
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
671 -2.9871562 -1.5285944 -1.5137636
|
|
672 -2.9871562 -1.5285944 -1.4285746
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.83310471732608
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3484317771345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.7367061491727
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.37417242445048
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
672 -2.9871562 -1.5285944 -1.4285746
|
|
673 -2.9871562 -1.5285944 -1.511837
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.83310471732608
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.3484317771345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.9486086213523
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50839406982889
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 5.03511389135657
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.4296056939744
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
673 -2.9871562 -1.5285944 -1.511837
|
|
674 -2.9871562 -1.5285944 -1.4998424
|
|
Loop time of 4.31538e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2317.3% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.9486086213523
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.50839406982889
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1148146752378
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54698911065027
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.0182748798391
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.47931827658579
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
674 -2.9871562 -1.5285944 -1.4998424
|
|
675 -2.9871562 -1.5285944 -1.4679747
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.1148146752378
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.54698911065027
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.29979468662949
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68506254716051
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.36545280297013
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.76343255801332
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
675 -2.9871562 -1.5285944 -1.4679747
|
|
676 -2.9871562 -1.5285944 -1.5234285
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.29979468662949
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.68506254716051
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.3580195311566
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.876792534101337
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.3420591358204
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.919908591020435
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
676 -2.9871562 -1.5285944 -1.5234285
|
|
677 -2.9871562 -1.5285944 -1.5361048
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.53610478960888
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 226
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.3420591358204
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.919908591020435
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.302839982893
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.902523060548633
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
677 -2.9871562 -1.5361048 -1.5361048
|
|
678 -2.9871562 -1.5361048 -1.5428288
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.5428288223352
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 227
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.670342476764585
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.59568084017267
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.603585369983579
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.69126078621378
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
678 -2.9871562 -1.5428288 -1.5428288
|
|
679 -2.9871562 -1.5428288 -1.44476
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.670342476764585
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.59568084017267
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.29979468662949
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68506254716051
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.21123738367768
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.73444240851534
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
679 -2.9871562 -1.5428288 -1.44476
|
|
680 -2.9871562 -1.5428288 -1.4912699
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.29979468662949
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.68506254716051
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.21652406850721
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0204649209976171
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
680 -2.9871562 -1.5428288 -1.4912699
|
|
681 -2.9871562 -1.5428288 -1.4870226
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80888134757167
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.87047326537469
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.818137829696
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.87919037314752
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
681 -2.9871562 -1.5428288 -1.4870226
|
|
682 -2.9871562 -1.5428288 -1.5347825
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.80888134757167
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.87047326537469
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2262481812498
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83032892915109
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.2974783424398
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.82333054515222
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
682 -2.9871562 -1.5428288 -1.5347825
|
|
683 -2.9871562 -1.5428288 -1.5336564
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.2262481812498
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.83032892915109
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.89360781310894
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.970815511453479
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.84625568984844
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.990762694585651
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
683 -2.9871562 -1.5428288 -1.5336564
|
|
684 -2.9871562 -1.5428288 -1.5286969
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.89360781310894
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.970815511453479
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81409508505946
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.41906071819362
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.82981962481623
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.51831295408305
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
684 -2.9871562 -1.5428288 -1.5286969
|
|
685 -2.9871562 -1.5428288 -1.5092865
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.81409508505946
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.41906071819362
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.302839982893
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.902523060548633
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.334790361311
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.97467588971886
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
685 -2.9871562 -1.5428288 -1.5092865
|
|
686 -2.9871562 -1.5428288 -1.5353222
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.302839982893
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.902523060548633
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0538676500320435
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.89676245830125
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 0.109127748012543
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.90195738456315
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
686 -2.9871562 -1.5428288 -1.5353222
|
|
687 -2.9871562 -1.5428288 -1.5180551
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 0.0538676500320435
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.89676245830125
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80639883795863
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.64886432425013
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.85495240012294
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.60158496633997
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
687 -2.9871562 -1.5428288 -1.5180551
|
|
688 -2.9871562 -1.5428288 -1.5638068
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.56380679488604
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 228
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.58777606367846
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.84301091405252
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.66311051726122
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.84872870417932
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
688 -2.9871562 -1.5638068 -1.5638068
|
|
689 -2.9871562 -1.5638068 -1.5723919
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.57239188275382
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 229
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.97641189375564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.79607654782632
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.96819095888778
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.85498608323434
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
689 -2.9871562 -1.5723919 -1.5723919
|
|
690 -2.9871562 -1.5723919 -1.5794222
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.57942219358855
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 230
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.38658518313486
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46601674881243
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.38228197812159
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.37301745739245
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
690 -2.9871562 -1.5794222 -1.5794222
|
|
691 -2.9871562 -1.5794222 -1.4711197
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.38658518313486
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.46601674881243
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6798384984188
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.47642980759339
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.6911063273601
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.45732250158982
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
691 -2.9871562 -1.5794222 -1.4711197
|
|
692 -2.9871562 -1.5794222 -1.5795996
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.57959963399638
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 231
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.62032703041811
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920044656503527
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.62696895479937
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.956307740915148
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
692 -2.9871562 -1.5795996 -1.5795996
|
|
693 -2.9871562 -1.5795996 -1.5762743
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.62032703041811
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.920044656503527
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.44764589826193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32563534893091
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.476495249668027
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.23766961015756
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
693 -2.9871562 -1.5795996 -1.5762743
|
|
694 -2.9871562 -1.5795996 -1.5647187
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2436.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.44764589826193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.32563534893091
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.89277292449466
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.861734314668505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.81250222880832
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.959874435174792
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
694 -2.9871562 -1.5795996 -1.5647187
|
|
695 -2.9871562 -1.5795996 -1.5798955
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.57989552020751
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 232
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.49781333048116
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.4375419887569
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
695 -2.9871562 -1.5798955 -1.5798955
|
|
696 -2.9871562 -1.5798955 -1.5767902
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.89360781310894
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.970815511453479
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.9541184008012
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 1.00244937728676
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
696 -2.9871562 -1.5798955 -1.5767902
|
|
697 -2.9871562 -1.5798955 -1.5617974
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.89360781310894
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.970815511453479
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.0944710194955
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.65609761828349
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.06611787675716
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.67376009577678
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
697 -2.9871562 -1.5798955 -1.5617974
|
|
698 -2.9871562 -1.5798955 -1.5799326
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.57993262563053
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 233
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.11236243842937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.24853718198832
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.19340493081905
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.21717744983729
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
698 -2.9871562 -1.5799326 -1.5799326
|
|
699 -2.9871562 -1.5799326 -1.5348958
|
|
Loop time of 4.22001e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2369.7% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.11236243842937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.24853718198832
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49239535489503
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71645880503785
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.4657503382248
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.71776780648362
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
699 -2.9871562 -1.5799326 -1.5348958
|
|
700 -2.9871562 -1.5799326 -1.572602
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.49239535489503
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.71645880503785
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0739950656890791
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.67012049718035
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x -0.0225914359092791
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.57947902245653
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
700 -2.9871562 -1.5799326 -1.572602
|
|
701 -2.9871562 -1.5799326 -1.5289998
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 0.0739950656890791
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.67012049718035
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.49241850216161
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.62302048964632
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.51275517780553
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.68194531960619
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
701 -2.9871562 -1.5799326 -1.5289998
|
|
702 -2.9871562 -1.5799326 -1.5949064
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.59490640873723
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 234
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4157506708166
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.43439372316829
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.4132836226484
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.48601012960902
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
702 -2.9871562 -1.5949064 -1.5949064
|
|
703 -2.9871562 -1.5949064 -1.5889618
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4157506708166
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.43439372316829
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.42581077654135
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00200206041336068
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.34387720663321
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0551467657089234
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
703 -2.9871562 -1.5949064 -1.5889618
|
|
704 -2.9871562 -1.5949064 -1.5900979
|
|
Loop time of 4.22001e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2369.7% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.42581077654135
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.00200206041336068
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.50713398853207
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.75840978188645
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
704 -2.9871562 -1.5949064 -1.5900979
|
|
705 -2.9871562 -1.5949064 -1.5801183
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81409508505946
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.41906071819362
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.72313428441172
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.50924178279933
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
705 -2.9871562 -1.5949064 -1.5801183
|
|
706 -2.9871562 -1.5949064 -1.5436291
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.81409508505946
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.41906071819362
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.12744101880885
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56631985441675
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.20870062707759
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.57427093521585
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
706 -2.9871562 -1.5949064 -1.5436291
|
|
707 -2.9871562 -1.5949064 -1.5646234
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.12744101880885
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.56631985441675
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.50189744391863
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.62625844423967
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
707 -2.9871562 -1.5949064 -1.5646234
|
|
708 -2.9871562 -1.5949064 -1.5952118
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.59521182279004
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 235
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.51281969943906
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.68009410662782
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
708 -2.9871562 -1.5952118 -1.5952118
|
|
709 -2.9871562 -1.5952118 -1.5808686
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1610254410764
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.2609955064207
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1810870651265
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.19933904327449
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
709 -2.9871562 -1.5952118 -1.5808686
|
|
710 -2.9871562 -1.5952118 -1.5762137
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1610254410764
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.2609955064207
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.38908102591248
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.51644262020785
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
710 -2.9871562 -1.5952118 -1.5762137
|
|
711 -2.9871562 -1.5952118 -1.595765
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.59576499617591
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 236
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.1464075712268
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56554357544413
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 7.23013606348678
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.51990543142786
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
711 -2.9871562 -1.595765 -1.595765
|
|
712 -2.9871562 -1.595765 -1.5235668
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 74 x ${x0}
|
|
set atom 74 x 7.1464075712268
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 74 y ${y0}
|
|
set atom 74 y 6.56554357544413
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.14655829985791
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47608772840762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.15936544259244
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.53503431406283
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
712 -2.9871562 -1.595765 -1.5235668
|
|
713 -2.9871562 -1.595765 -1.5829051
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.14655829985791
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.47608772840762
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81409508505946
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.41906071819362
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.86775627652293
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.37060685075816
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
713 -2.9871562 -1.595765 -1.5829051
|
|
714 -2.9871562 -1.595765 -1.5503215
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.81409508505946
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.41906071819362
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.38658518313486
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46601674881243
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.37491369961817
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.49044490185045
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
714 -2.9871562 -1.595765 -1.5503215
|
|
715 -2.9871562 -1.595765 -1.5997881
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.59978807468615
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 237
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.24897256533013
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.53692699995303
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
715 -2.9871562 -1.5997881 -1.5997881
|
|
716 -2.9871562 -1.5997881 -1.5789076
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.01127850452766
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.27465030658572
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 1.92375337520942
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.19612406003802
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
716 -2.9871562 -1.5997881 -1.5789076
|
|
717 -2.9871562 -1.5997881 -1.4824054
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.01127850452766
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 9.27465030658572
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.55568831124727
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.65434912388521
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
717 -2.9871562 -1.5997881 -1.4824054
|
|
718 -2.9871562 -1.5997881 -1.5950012
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.79853938141947
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.56348908299372
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.79677430907374
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.52313697689936
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
718 -2.9871562 -1.5997881 -1.5950012
|
|
719 -2.9871562 -1.5997881 -1.5785608
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.79853938141947
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.56348908299372
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.670342476764585
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.59568084017267
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.636793156066801
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.69270237223139
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
719 -2.9871562 -1.5997881 -1.5785608
|
|
720 -2.9871562 -1.5997881 -1.5227031
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.670342476764585
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.59568084017267
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.926390245754054
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.23904097783893
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.931894794303706
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.18481475818485
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
720 -2.9871562 -1.5997881 -1.5227031
|
|
721 -2.9871562 -1.5997881 -1.589362
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 3 x ${x0}
|
|
set atom 3 x 0.926390245754054
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 3 y ${y0}
|
|
set atom 3 y 9.23904097783893
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.35225354511948
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.46941865627963
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
721 -2.9871562 -1.5997881 -1.589362
|
|
722 -2.9871562 -1.5997881 -1.5967048
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15834543148385
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.95142827413148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.07551352421151
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.92978098771638
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
722 -2.9871562 -1.5997881 -1.5967048
|
|
723 -2.9871562 -1.5997881 -1.5696155
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.15834543148385
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.95142827413148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.70111999392291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45056509510509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.64984414458056
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.45684722200862
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
723 -2.9871562 -1.5997881 -1.5696155
|
|
724 -2.9871562 -1.5997881 -1.5938164
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.70111999392291
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.45056509510509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.8845204738681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.04688491414817
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.87697189131424
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 1.08924629281791
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
724 -2.9871562 -1.5997881 -1.5938164
|
|
725 -2.9871562 -1.5997881 -1.5698286
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.8845204738681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 1.04688491414817
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.39214122374269
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.32321853962206
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.37566744168016
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.37287323799395
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
725 -2.9871562 -1.5997881 -1.5698286
|
|
726 -2.9871562 -1.5997881 -1.6309361
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.63093606699069
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 238
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.96819095888778
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85498608323434
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.87445746937438
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.88949005576471
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
726 -2.9871562 -1.6309361 -1.6309361
|
|
727 -2.9871562 -1.6309361 -1.5887142
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.96819095888778
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.85498608323434
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.648263963049
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2079006861481
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.6932178576642
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.1674089978966
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
727 -2.9871562 -1.6309361 -1.5887142
|
|
728 -2.9871562 -1.6309361 -1.6081572
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.648263963049
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.2079006861481
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.452082355419064
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6216128265278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.352174837985897
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.58545073622629
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
728 -2.9871562 -1.6309361 -1.6081572
|
|
729 -2.9871562 -1.6309361 -1.5894197
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 42 x ${x0}
|
|
set atom 42 x 0.452082355419064
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 42 y ${y0}
|
|
set atom 42 y 4.6216128265278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.93153694827548
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.93547909232476
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
729 -2.9871562 -1.6309361 -1.5894197
|
|
730 -2.9871562 -1.6309361 -1.5918897
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.79539506910918
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.31491797294879
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.87459151028273
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.35500833120608
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
730 -2.9871562 -1.6309361 -1.5918897
|
|
731 -2.9871562 -1.6309361 -1.5662481
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.79539506910918
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.31491797294879
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.97432236313163
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.95785394879677
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
731 -2.9871562 -1.6309361 -1.5662481
|
|
732 -2.9871562 -1.6309361 -1.5594316
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.27791930833722
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.41208495226168
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
732 -2.9871562 -1.6309361 -1.5594316
|
|
733 -2.9871562 -1.6309361 -1.6109916
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.66067210634184
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.84075683328011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.60243755777311
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.88605238171914
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
733 -2.9871562 -1.6309361 -1.6109916
|
|
734 -2.9871562 -1.6309361 -1.6019794
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.66067210634184
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.84075683328011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.05527156868621
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.53311400765344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 6.95808832922622
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.50529096478387
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
734 -2.9871562 -1.6309361 -1.6019794
|
|
735 -2.9871562 -1.6309361 -1.5682676
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.05527156868621
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.53311400765344
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.70111999392291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45056509510509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.79266776919146
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.5215831352853
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
735 -2.9871562 -1.6309361 -1.5682676
|
|
736 -2.9871562 -1.6309361 -1.6140282
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.70111999392291
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.45056509510509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.51275517780553
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68194531960619
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.46207572061788
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.77484983964098
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
736 -2.9871562 -1.6309361 -1.6140282
|
|
737 -2.9871562 -1.6309361 -1.5014073
|
|
Loop time of 8.10623e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.51275517780553
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.68194531960619
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.48253180264112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83061694285935
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.5227473544943
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.87318107268876
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
737 -2.9871562 -1.6309361 -1.5014073
|
|
738 -2.9871562 -1.6309361 -1.6208032
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.48253180264112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.83061694285935
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.670342476764585
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.59568084017267
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.633673818508054
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.63929970995416
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
738 -2.9871562 -1.6309361 -1.6208032
|
|
739 -2.9871562 -1.6309361 -1.6032552
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.670342476764585
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.59568084017267
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.70111999392291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45056509510509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.64127092242022
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.40492994324199
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
739 -2.9871562 -1.6309361 -1.6032552
|
|
740 -2.9871562 -1.6309361 -1.6196612
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.70111999392291
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.45056509510509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.3012590146021
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54728171770769
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.24710569142858
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.61021871512132
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
740 -2.9871562 -1.6309361 -1.6196612
|
|
741 -2.9871562 -1.6309361 -1.6231284
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.3012590146021
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.54728171770769
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37566744168016
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.37287323799395
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.36479252655717
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.37975311603808
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
741 -2.9871562 -1.6309361 -1.6231284
|
|
742 -2.9871562 -1.6309361 -1.6384165
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.63841648317525
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 239
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0538676500320435
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.89676245830125
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 0.00301411151885991
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.98519864461488
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
742 -2.9871562 -1.6384165 -1.6384165
|
|
743 -2.9871562 -1.6384165 -1.6092129
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 0.0538676500320435
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.89676245830125
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.48253180264112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83061694285935
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.49739758251783
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.84610255143708
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
743 -2.9871562 -1.6384165 -1.6092129
|
|
744 -2.9871562 -1.6384165 -1.6365705
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.48253180264112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.83061694285935
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.06611787675716
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67376009577678
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.08665764926769
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.64979454630779
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
744 -2.9871562 -1.6384165 -1.6365705
|
|
745 -2.9871562 -1.6384165 -1.6370073
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.06611787675716
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.67376009577678
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.30047476052799
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.8175493435396
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
745 -2.9871562 -1.6384165 -1.6370073
|
|
746 -2.9871562 -1.6384165 -1.5649235
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.65167639136096
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.64821097010537
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.61125521540423
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.63791933411523
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
746 -2.9871562 -1.6384165 -1.5649235
|
|
747 -2.9871562 -1.6384165 -1.6429005
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.6429004823848
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 240
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.926390245754054
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.23904097783893
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 1.01112441142254
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.18457223880618
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
747 -2.9871562 -1.6429005 -1.6429005
|
|
748 -2.9871562 -1.6429005 -1.6335341
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 3 x ${x0}
|
|
set atom 3 x 0.926390245754054
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 3 y ${y0}
|
|
set atom 3 y 9.23904097783893
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49348578610842
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.80821938893861
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.4640166060013
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.83354952714509
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
748 -2.9871562 -1.6429005 -1.6335341
|
|
749 -2.9871562 -1.6429005 -1.6350647
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 37 x ${x0}
|
|
set atom 37 x 8.49348578610842
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 37 y ${y0}
|
|
set atom 37 y 1.80821938893861
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.78488953311874
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49416505829325
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.85556197364761
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.57259013191691
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
749 -2.9871562 -1.6429005 -1.6350647
|
|
750 -2.9871562 -1.6429005 -1.6059406
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.78488953311874
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.49416505829325
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.648263963049
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2079006861481
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.7310548265629
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.11376322019427
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
750 -2.9871562 -1.6429005 -1.6059406
|
|
751 -2.9871562 -1.6429005 -1.5573738
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.648263963049
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.2079006861481
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.29979468662949
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68506254716051
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.25260524828644
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.6036994890703
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
751 -2.9871562 -1.6429005 -1.5573738
|
|
752 -2.9871562 -1.6429005 -1.5029427
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.29979468662949
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.68506254716051
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.13396360594779
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.69964367123941
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.17293971497565
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.77695646258691
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
752 -2.9871562 -1.6429005 -1.5029427
|
|
753 -2.9871562 -1.6429005 -1.6546468
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.6546468449581
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 241
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0739950656890791
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.67012049718035
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 0.107910585403435
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.6900085525049
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
753 -2.9871562 -1.6546468 -1.6546468
|
|
754 -2.9871562 -1.6546468 -1.634987
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 0.0739950656890791
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.67012049718035
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.52695003587972
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.54054437008166
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
754 -2.9871562 -1.6546468 -1.634987
|
|
755 -2.9871562 -1.6546468 -1.5951135
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.0883078245227
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.34910107769069
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.01762646713897
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.4145590535551
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
755 -2.9871562 -1.6546468 -1.5951135
|
|
756 -2.9871562 -1.6546468 -1.6640279
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.66402790900867
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 242
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.83310471732608
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3484317771345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.75920706946841
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.33910961069163
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
756 -2.9871562 -1.6640279 -1.6640279
|
|
757 -2.9871562 -1.6640279 -1.6505606
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.83310471732608
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.3484317771345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49239535489503
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71645880503785
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.42614015498582
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.74090543551576
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
757 -2.9871562 -1.6640279 -1.6505606
|
|
758 -2.9871562 -1.6640279 -1.6162137
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2436.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.49239535489503
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.71645880503785
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.28535579521867
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.60561752264697
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
758 -2.9871562 -1.6640279 -1.6162137
|
|
759 -2.9871562 -1.6640279 -1.6501889
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.636496813693905
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.67731568786004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
759 -2.9871562 -1.6640279 -1.6501889
|
|
760 -2.9871562 -1.6640279 -1.6779591
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.67795914459641
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 243
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40621244429666
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.0462150373227
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.32293939112741
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 2.12733689925736
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
760 -2.9871562 -1.6779591 -1.6779591
|
|
761 -2.9871562 -1.6779591 -1.5222415
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.40621244429666
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 2.0462150373227
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.64769586482469
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.74426633064943
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
761 -2.9871562 -1.6779591 -1.5222415
|
|
762 -2.9871562 -1.6779591 -1.6547052
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2262481812498
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83032892915109
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.2805674914381
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.92251808616021
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
762 -2.9871562 -1.6779591 -1.6547052
|
|
763 -2.9871562 -1.6779591 -1.6263292
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.2262481812498
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.83032892915109
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.926390245754054
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.23904097783893
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.92786357720547
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.21328888643115
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
763 -2.9871562 -1.6779591 -1.6263292
|
|
764 -2.9871562 -1.6779591 -1.6741133
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 3 x ${x0}
|
|
set atom 3 x 0.926390245754054
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 3 y ${y0}
|
|
set atom 3 y 9.23904097783893
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40621244429666
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.0462150373227
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.41822359084207
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 2.02412909648484
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
764 -2.9871562 -1.6779591 -1.6741133
|
|
765 -2.9871562 -1.6779591 -1.6750439
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.40621244429666
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 2.0462150373227
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2262481812498
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83032892915109
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1586026314756
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.84872714253763
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
765 -2.9871562 -1.6779591 -1.6750439
|
|
766 -2.9871562 -1.6779591 -1.6684633
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.2262481812498
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.83032892915109
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1148146752378
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54698911065027
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.0152510050794
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.55071063393518
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
766 -2.9871562 -1.6779591 -1.6684633
|
|
767 -2.9871562 -1.6779591 -1.6399939
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.1148146752378
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.54698911065027
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81409508505946
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.41906071819362
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.82308257142192
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.35280972637233
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
767 -2.9871562 -1.6779591 -1.6399939
|
|
768 -2.9871562 -1.6779591 -1.6724705
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.81409508505946
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.41906071819362
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.96819095888778
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85498608323434
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.98216452875777
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.84653376313546
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
768 -2.9871562 -1.6779591 -1.6724705
|
|
769 -2.9871562 -1.6779591 -1.6758163
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.96819095888778
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.85498608323434
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54351456640837
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68936000628603
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.46963265417692
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.6760610417856
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
769 -2.9871562 -1.6779591 -1.6758163
|
|
770 -2.9871562 -1.6779591 -1.6493614
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54351456640837
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.68936000628603
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.1398472491871
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.79803636832368
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
770 -2.9871562 -1.6779591 -1.6493614
|
|
771 -2.9871562 -1.6779591 -1.6739826
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49239535489503
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71645880503785
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.47172871985856
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.66293279690873
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
771 -2.9871562 -1.6779591 -1.6739826
|
|
772 -2.9871562 -1.6779591 -1.6733275
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.49239535489503
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.71645880503785
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.9486086213523
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50839406982889
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.93018145202933
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.59526922241678
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
772 -2.9871562 -1.6779591 -1.6733275
|
|
773 -2.9871562 -1.6779591 -1.6382767
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.9486086213523
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.50839406982889
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.31234352428687
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.89091948649949
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.33032622177375
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.90223668000764
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
773 -2.9871562 -1.6779591 -1.6382767
|
|
774 -2.9871562 -1.6779591 -1.6889712
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.68897118738555
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 244
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.27643877028982
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.075750613212595
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.30583195447485
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 0.119071543216715
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
774 -2.9871562 -1.6889712 -1.6889712
|
|
775 -2.9871562 -1.6889712 -1.6876309
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.27643877028982
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.075750613212595
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.33032622177375
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.90223668000764
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.37088978130592
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.86757599494523
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
775 -2.9871562 -1.6889712 -1.6876309
|
|
776 -2.9871562 -1.6889712 -1.7105402
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.71054017255532
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 245
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.15155310948544
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.8275491871602
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.06295477469616
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.85711895606584
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
776 -2.9871562 -1.7105402 -1.7105402
|
|
777 -2.9871562 -1.7105402 -1.7073895
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.15155310948544
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.8275491871602
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.31488733370514
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0164698362350535
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.36862380583496
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 0.0675842165947032
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
777 -2.9871562 -1.7105402 -1.7073895
|
|
778 -2.9871562 -1.7105402 -1.6921826
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.31488733370514
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.0164698362350535
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.42581077654135
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00200206041336068
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.49058282215368
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y -0.0580859661102294
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
778 -2.9871562 -1.7105402 -1.6921826
|
|
779 -2.9871562 -1.7105402 -1.6998795
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.42581077654135
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.00200206041336068
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.05503968318158
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.70494679970873
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.15410325844937
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.75003771348131
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
779 -2.9871562 -1.7105402 -1.6998795
|
|
780 -2.9871562 -1.7105402 -1.7123251
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.71232510082671
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 246
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1610254410764
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.2609955064207
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.2077820662519
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.20004818357524
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
780 -2.9871562 -1.7123251 -1.7123251
|
|
781 -2.9871562 -1.7123251 -1.6917081
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1610254410764
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.2609955064207
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.05527156868621
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.53311400765344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.02894908466979
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.5368351375477
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
781 -2.9871562 -1.7123251 -1.6917081
|
|
782 -2.9871562 -1.7123251 -1.7146375
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.71463748059898
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 247
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01762646713897
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.4145590535551
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.01873191872283
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.44720358766612
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
782 -2.9871562 -1.7146375 -1.7146375
|
|
783 -2.9871562 -1.7146375 -1.7012399
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 7.01762646713897
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.4145590535551
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.89360781310894
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.970815511453479
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.94428206085064
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.968377371538013
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
783 -2.9871562 -1.7146375 -1.7012399
|
|
784 -2.9871562 -1.7146375 -1.7108684
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.89360781310894
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.970815511453479
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16308992821724
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.28462620891627
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.16885812003166
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.23131354965266
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
784 -2.9871562 -1.7146375 -1.7108684
|
|
785 -2.9871562 -1.7146375 -1.704114
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 98 x ${x0}
|
|
set atom 98 x 9.16308992821724
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 98 y ${y0}
|
|
set atom 98 y 8.28462620891627
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.4949854779112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0935324668884274
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.47284794329282
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.0353238224983212
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
785 -2.9871562 -1.7146375 -1.704114
|
|
786 -2.9871562 -1.7146375 -1.7045183
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.4949854779112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0935324668884274
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.36479252655717
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.37975311603808
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.37330011208268
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.46112735595965
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
786 -2.9871562 -1.7146375 -1.7045183
|
|
787 -2.9871562 -1.7146375 -1.6132875
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.36479252655717
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.37975311603808
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49239535489503
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71645880503785
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.50438862004701
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.75084009928834
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
787 -2.9871562 -1.7146375 -1.6132875
|
|
788 -2.9871562 -1.7146375 -1.7141844
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.49239535489503
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.71645880503785
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.11236243842937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.24853718198832
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.10908727048732
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.17876176752146
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
788 -2.9871562 -1.7146375 -1.7141844
|
|
789 -2.9871562 -1.7146375 -1.6759486
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.11236243842937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.24853718198832
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.01127850452766
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.27465030658572
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 1.95344397465095
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.27187876212924
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
789 -2.9871562 -1.7146375 -1.6759486
|
|
790 -2.9871562 -1.7146375 -1.6944996
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.01127850452766
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 9.27465030658572
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.6697051664157
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.985170360315169
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.62979371746016
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 1.07454545091423
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
790 -2.9871562 -1.7146375 -1.6944996
|
|
791 -2.9871562 -1.7146375 -1.7001172
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.6697051664157
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.985170360315169
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.65958938796949
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.6520207678692
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
791 -2.9871562 -1.7146375 -1.7001172
|
|
792 -2.9871562 -1.7146375 -1.7051613
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.83310471732608
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3484317771345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.80959312875262
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.4397501698881
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
792 -2.9871562 -1.7146375 -1.7051613
|
|
793 -2.9871562 -1.7146375 -1.7049266
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.83310471732608
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.3484317771345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.1464075712268
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56554357544413
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 7.13868027010604
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.65474031702509
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
793 -2.9871562 -1.7146375 -1.7049266
|
|
794 -2.9871562 -1.7146375 -1.6217317
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 74 x ${x0}
|
|
set atom 74 x 7.1464075712268
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 74 y ${y0}
|
|
set atom 74 y 6.56554357544413
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.96819095888778
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85498608323434
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 7.03446907082244
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.790668761457
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
794 -2.9871562 -1.7146375 -1.6217317
|
|
795 -2.9871562 -1.7146375 -1.6755906
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.96819095888778
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.85498608323434
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.31983832835275
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28122769105762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.38742891072351
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 9.19825496185153
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
795 -2.9871562 -1.7146375 -1.6755906
|
|
796 -2.9871562 -1.7146375 -1.7035873
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.31983832835275
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 9.28122769105762
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.51275517780553
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68194531960619
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.49120453436147
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.61259910626543
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
796 -2.9871562 -1.7146375 -1.7035873
|
|
797 -2.9871562 -1.7146375 -1.6890186
|
|
Loop time of 8.10623e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.51275517780553
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.68194531960619
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2262481812498
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83032892915109
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
797 -2.9871562 -1.7146375 -1.6890186
|
|
798 -2.9871562 -1.7146375 -1.7149487
|
|
Loop time of 3.8147e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.71494868943985
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 248
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.61017632642214
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.45248262014652
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
798 -2.9871562 -1.7149487 -1.7149487
|
|
799 -2.9871562 -1.7149487 -1.6983414
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.11236243842937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.24853718198832
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.05121116041042
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.23917953886088
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
799 -2.9871562 -1.7149487 -1.6983414
|
|
800 -2.9871562 -1.7149487 -1.712876
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.11236243842937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.24853718198832
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.670342476764585
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.59568084017267
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.644441111484434
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.66990383402338
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
800 -2.9871562 -1.7149487 -1.712876
|
|
801 -2.9871562 -1.7149487 -1.6668706
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.670342476764585
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.59568084017267
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19226642608205
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.99900682351654
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.12774531602422
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 2.06417869708603
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
801 -2.9871562 -1.7149487 -1.6668706
|
|
802 -2.9871562 -1.7149487 -1.6473225
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.19226642608205
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.99900682351654
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.6584085718674
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.33811192837024
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
802 -2.9871562 -1.7149487 -1.6473225
|
|
803 -2.9871562 -1.7149487 -1.674558
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.670342476764585
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.59568084017267
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.640926618972684
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.62278335825433
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
803 -2.9871562 -1.7149487 -1.674558
|
|
804 -2.9871562 -1.7149487 -1.6990439
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.670342476764585
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.59568084017267
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.44764589826193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32563534893091
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.366899044910337
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.33923450626428
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
804 -2.9871562 -1.7149487 -1.6990439
|
|
805 -2.9871562 -1.7149487 -1.6794377
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.44764589826193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.32563534893091
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81409508505946
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.41906071819362
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.74803724805003
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.50701206840572
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
805 -2.9871562 -1.7149487 -1.6794377
|
|
806 -2.9871562 -1.7149487 -1.6857677
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.81409508505946
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.41906071819362
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.15155310948544
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.8275491871602
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.07676643450909
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.85376013896531
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
806 -2.9871562 -1.7149487 -1.6857677
|
|
807 -2.9871562 -1.7149487 -1.7154124
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.71541235117933
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 249
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19226642608205
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.99900682351654
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.17815570592443
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.94011161706512
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
807 -2.9871562 -1.7154124 -1.7154124
|
|
808 -2.9871562 -1.7154124 -1.712074
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.19226642608205
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.99900682351654
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.670342476764585
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.59568084017267
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.755311007896329
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.66811671988001
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
808 -2.9871562 -1.7154124 -1.712074
|
|
809 -2.9871562 -1.7154124 -1.6360247
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.670342476764585
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.59568084017267
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4157506708166
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.43439372316829
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.3847260002157
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.41507747904292
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
809 -2.9871562 -1.7154124 -1.6360247
|
|
810 -2.9871562 -1.7154124 -1.7116759
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4157506708166
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.43439372316829
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49823891638834
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73309955163132
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.5353129100712
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.70306807322632
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
810 -2.9871562 -1.7154124 -1.7116759
|
|
811 -2.9871562 -1.7154124 -1.7050583
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.49823891638834
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.73309955163132
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.93586747366935
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.897689135778275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.98561896998435
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.845864470708695
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
811 -2.9871562 -1.7154124 -1.7050583
|
|
812 -2.9871562 -1.7154124 -1.6765198
|
|
Loop time of 4.22001e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2369.7% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.93586747366935
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.897689135778275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.02894908466979
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.5368351375477
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.05895539799377
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.54176601523325
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
812 -2.9871562 -1.7154124 -1.6765198
|
|
813 -2.9871562 -1.7154124 -1.7179262
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.71792617158171
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 250
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.12867298761712
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.4769077095058
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
813 -2.9871562 -1.7179262 -1.7179262
|
|
814 -2.9871562 -1.7179262 -1.7085591
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.37579730828019
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.48046635334689
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
814 -2.9871562 -1.7179262 -1.7085591
|
|
815 -2.9871562 -1.7179262 -1.7166566
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49239535489503
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71645880503785
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.54407576480333
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.66106940074097
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
815 -2.9871562 -1.7179262 -1.7166566
|
|
816 -2.9871562 -1.7179262 -1.7238768
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.7238768318224
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 251
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15834543148385
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.95142827413148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.19929245153771
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.88929442546434
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
816 -2.9871562 -1.7238768 -1.7238768
|
|
817 -2.9871562 -1.7238768 -1.7215747
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.15834543148385
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.95142827413148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.46953660646344
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.80056632323396
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
817 -2.9871562 -1.7238768 -1.7215747
|
|
818 -2.9871562 -1.7238768 -1.6380307
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.70111999392291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45056509510509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.68808116793414
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.45315314070217
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
818 -2.9871562 -1.7238768 -1.6380307
|
|
819 -2.9871562 -1.7238768 -1.7236905
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.72369048372649
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 252
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19226642608205
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.99900682351654
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.27580102443258
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 2.01401815793579
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
819 -2.9871562 -1.7236905 -1.7236905
|
|
820 -2.9871562 -1.7236905 -1.7207422
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.19226642608205
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.99900682351654
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.31983832835275
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28122769105762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.34766563891488
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 9.31750871646732
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
820 -2.9871562 -1.7236905 -1.7207422
|
|
821 -2.9871562 -1.7236905 -1.7299009
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.72990088558441
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 253
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.506126149097347
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.79404684277872
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
821 -2.9871562 -1.7299009 -1.7299009
|
|
822 -2.9871562 -1.7299009 -1.7200473
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.82051015734016
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.87694795104363
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
822 -2.9871562 -1.7299009 -1.7200473
|
|
823 -2.9871562 -1.7299009 -1.7187772
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.01127850452766
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.27465030658572
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.00726719538078
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.30946243512957
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
823 -2.9871562 -1.7299009 -1.7187772
|
|
824 -2.9871562 -1.7299009 -1.7320613
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.73206125250078
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 254
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.8117458124919
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.46798524774608
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.82491954763365
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.43477009452876
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
824 -2.9871562 -1.7320613 -1.7320613
|
|
825 -2.9871562 -1.7320613 -1.7284482
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.8117458124919
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.46798524774608
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19226642608205
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.99900682351654
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.11506557225743
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 2.08289370915955
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
825 -2.9871562 -1.7320613 -1.7284482
|
|
826 -2.9871562 -1.7320613 -1.6249889
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.19226642608205
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.99900682351654
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81409508505946
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.41906071819362
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.80300982514506
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.35141929306087
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
826 -2.9871562 -1.7320613 -1.6249889
|
|
827 -2.9871562 -1.7320613 -1.7346054
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.73460542707606
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 255
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15834543148385
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.95142827413148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
827 -2.9871562 -1.7346054 -1.7346054
|
|
828 -2.9871562 -1.7346054 -1.7375381
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.73753808415106
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 256
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6911063273601
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.45732250158982
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.7603496750049
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.40226048176484
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
828 -2.9871562 -1.7375381 -1.7375381
|
|
829 -2.9871562 -1.7375381 -1.6715626
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 10.6911063273601
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.45732250158982
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.3012590146021
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54728171770769
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.31808795690099
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.6091846699019
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
829 -2.9871562 -1.7375381 -1.6715626
|
|
830 -2.9871562 -1.7375381 -1.7378855
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.73788552752348
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 257
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.33270156462403
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.62247182076175
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
830 -2.9871562 -1.7378855 -1.7378855
|
|
831 -2.9871562 -1.7378855 -1.731006
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.11236243842937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.24853718198832
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.0390900432954
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.15848807014521
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
831 -2.9871562 -1.7378855 -1.731006
|
|
832 -2.9871562 -1.7378855 -1.6564567
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.11236243842937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.24853718198832
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.452082355419064
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6216128265278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.463221640983487
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.61717816943094
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
832 -2.9871562 -1.7378855 -1.6564567
|
|
833 -2.9871562 -1.7378855 -1.7413497
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.74134970778084
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 258
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.10097406545983
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.77437192580766
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
833 -2.9871562 -1.7413497 -1.7413497
|
|
834 -2.9871562 -1.7413497 -1.7142023
|
|
Loop time of 7.98702e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01762646713897
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.4145590535551
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.10199905911132
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.48179557241496
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
834 -2.9871562 -1.7413497 -1.7142023
|
|
835 -2.9871562 -1.7413497 -1.6541726
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 7.01762646713897
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.4145590535551
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.79853938141947
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.56348908299372
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.76206280509119
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.61360334509775
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
835 -2.9871562 -1.7413497 -1.6541726
|
|
836 -2.9871562 -1.7413497 -1.7474607
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.74746065385794
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 259
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.51275517780553
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68194531960619
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.41856354315053
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.62043429179323
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
836 -2.9871562 -1.7474607 -1.7474607
|
|
837 -2.9871562 -1.7474607 -1.6352291
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.51275517780553
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.68194531960619
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80300982514506
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.35141929306087
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.78031573811656
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.45079431451854
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
837 -2.9871562 -1.7474607 -1.6352291
|
|
838 -2.9871562 -1.7474607 -1.7443247
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.80300982514506
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.35141929306087
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49823891638834
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73309955163132
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.43797509192545
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.75269721312653
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
838 -2.9871562 -1.7474607 -1.7443247
|
|
839 -2.9871562 -1.7474607 -1.7189583
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.49823891638834
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.73309955163132
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.79539506910918
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.31491797294879
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.71676251171706
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.30314036932254
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
839 -2.9871562 -1.7474607 -1.7189583
|
|
840 -2.9871562 -1.7474607 -1.7257599
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.79539506910918
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.31491797294879
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.40756498654099
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.47580430453021
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
840 -2.9871562 -1.7474607 -1.7257599
|
|
841 -2.9871562 -1.7474607 -1.7448247
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.64938848176424
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.74479483311372
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
841 -2.9871562 -1.7474607 -1.7448247
|
|
842 -2.9871562 -1.7474607 -1.723538
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.61125521540423
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.63791933411523
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.68902118086596
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.62316301220819
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
842 -2.9871562 -1.7474607 -1.723538
|
|
843 -2.9871562 -1.7474607 -1.7367142
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.61125521540423
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.63791933411523
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.43141517479192
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.56478210632998
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.42118378717672
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.53502851669985
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
843 -2.9871562 -1.7474607 -1.7367142
|
|
844 -2.9871562 -1.7474607 -1.7437864
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.43141517479192
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.56478210632998
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4157506708166
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.43439372316829
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.3655255559942
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.39485923782817
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
844 -2.9871562 -1.7474607 -1.7437864
|
|
845 -2.9871562 -1.7474607 -1.7298688
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4157506708166
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.43439372316829
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.3139669903061
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.59370591585833
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
845 -2.9871562 -1.7474607 -1.7298688
|
|
846 -2.9871562 -1.7474607 -1.7389343
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.43885856071379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.558475553443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.3636493364897
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.64867931549744
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
846 -2.9871562 -1.7474607 -1.7389343
|
|
847 -2.9871562 -1.7474607 -1.722129
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.43885856071379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.558475553443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.48253180264112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83061694285935
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.47240171908018
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.88506176850861
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
847 -2.9871562 -1.7474607 -1.722129
|
|
848 -2.9871562 -1.7474607 -1.7206962
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.48253180264112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.83061694285935
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.05895539799377
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54176601523325
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.07315314093276
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.61574550026819
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
848 -2.9871562 -1.7474607 -1.7206962
|
|
849 -2.9871562 -1.7474607 -1.7620799
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.76207991831476
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 260
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.17293971497565
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77695646258691
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.20978398043662
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.75552356215814
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
849 -2.9871562 -1.7620799 -1.7620799
|
|
850 -2.9871562 -1.7620799 -1.7416089
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.17293971497565
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.77695646258691
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.27689530053999
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0811638355255102
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
850 -2.9871562 -1.7620799 -1.7416089
|
|
851 -2.9871562 -1.7620799 -1.7359606
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.83310471732608
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3484317771345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.88852144439212
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.27566140808161
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
851 -2.9871562 -1.7620799 -1.7359606
|
|
852 -2.9871562 -1.7620799 -1.7144672
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.83310471732608
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.3484317771345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.42581077654135
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00200206041336068
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.36191954452765
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y -0.0152604103088378
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
852 -2.9871562 -1.7620799 -1.7144672
|
|
853 -2.9871562 -1.7620799 -1.7353789
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.42581077654135
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.00200206041336068
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.987933591205408
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5415678853293
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 0.970411589938929
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.63164653723436
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
853 -2.9871562 -1.7620799 -1.7353789
|
|
854 -2.9871562 -1.7620799 -1.7544478
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 0.987933591205408
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.5415678853293
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.42581077654135
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00200206041336068
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.50117924053442
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 9.1314315796738e-06
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
854 -2.9871562 -1.7620799 -1.7544478
|
|
855 -2.9871562 -1.7620799 -1.7678181
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.7678180974512
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 261
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.12744101880885
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56631985441675
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.07809329627849
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.61771571175089
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
855 -2.9871562 -1.7678181 -1.7678181
|
|
856 -2.9871562 -1.7678181 -1.7414795
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.12744101880885
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.56631985441675
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.6697051664157
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.985170360315169
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.67562869985534
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.952592285383071
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
856 -2.9871562 -1.7678181 -1.7414795
|
|
857 -2.9871562 -1.7678181 -1.7715483
|
|
Loop time of 4.22001e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.77154834512522
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 262
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.1799755902961
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56346605555049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.27159607131035
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.60711233154765
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
857 -2.9871562 -1.7715483 -1.7715483
|
|
858 -2.9871562 -1.7715483 -1.6883269
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.1799755902961
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.56346605555049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80300982514506
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.35141929306087
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.78193971434718
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.31736352361736
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
858 -2.9871562 -1.7715483 -1.6883269
|
|
859 -2.9871562 -1.7715483 -1.7714943
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.77149428687474
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 263
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.81250222880832
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.959874435174792
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.79718234498493
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.980774923074572
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
859 -2.9871562 -1.7714943 -1.7714943
|
|
860 -2.9871562 -1.7714943 -1.7610263
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.81250222880832
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.959874435174792
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.48253180264112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83061694285935
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.4890811848509
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.9203353919751
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
860 -2.9871562 -1.7714943 -1.7610263
|
|
861 -2.9871562 -1.7714943 -1.7253484
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.48253180264112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.83061694285935
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.37491369961817
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.49044490185045
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.4014548849972
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.57898224916719
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
861 -2.9871562 -1.7714943 -1.7253484
|
|
862 -2.9871562 -1.7714943 -1.767324
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.37491369961817
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.49044490185045
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.8117458124919
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.46798524774608
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.76742996175719
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.37876136220989
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
862 -2.9871562 -1.7714943 -1.767324
|
|
863 -2.9871562 -1.7714943 -1.77987
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.77986997125106
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 264
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1148146752378
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54698911065027
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.1870918158552
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.52216164225504
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
863 -2.9871562 -1.77987 -1.77987
|
|
864 -2.9871562 -1.77987 -1.7770706
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.1148146752378
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.54698911065027
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.987933591205408
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5415678853293
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 0.940977111656
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.55659837668138
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
864 -2.9871562 -1.77987 -1.7770706
|
|
865 -2.9871562 -1.77987 -1.7705454
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 0.987933591205408
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.5415678853293
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.85495240012294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.60158496633997
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.79614609995967
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.5482283546113
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
865 -2.9871562 -1.77987 -1.7705454
|
|
866 -2.9871562 -1.77987 -1.806665
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.806665028451
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 265
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.67562869985534
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.952592285383071
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.64316184719039
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.981975110280837
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
866 -2.9871562 -1.806665 -1.806665
|
|
867 -2.9871562 -1.806665 -1.7997506
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.67562869985534
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.952592285383071
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.27643877028982
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.075750613212595
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.29421101569692
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 0.0836683034896946
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
867 -2.9871562 -1.806665 -1.7997506
|
|
868 -2.9871562 -1.806665 -1.8041576
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.27643877028982
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.075750613212595
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.15410325844937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75003771348131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.07365404685193
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.82614970965517
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
868 -2.9871562 -1.806665 -1.8041576
|
|
869 -2.9871562 -1.806665 -1.7886142
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.15410325844937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.75003771348131
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.27643877028982
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.075750613212595
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
869 -2.9871562 -1.806665 -1.7886142
|
|
870 -2.9871562 -1.806665 -1.8091695
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.80916947117934
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 266
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01762646713897
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.4145590535551
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.06616003790542
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.3359661928564
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
870 -2.9871562 -1.8091695 -1.8091695
|
|
871 -2.9871562 -1.8091695 -1.7984077
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 7.01762646713897
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.4145590535551
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.44764589826193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32563534893091
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.437935324111845
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.27539102949197
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
871 -2.9871562 -1.8091695 -1.7984077
|
|
872 -2.9871562 -1.8091695 -1.8011407
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.44764589826193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.32563534893091
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49823891638834
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73309955163132
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.45785246609766
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.78388739390503
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
872 -2.9871562 -1.8091695 -1.8011407
|
|
873 -2.9871562 -1.8091695 -1.7772647
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.49823891638834
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.73309955163132
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80888134757167
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.87047326537469
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.85786454001552
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.82388043376306
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
873 -2.9871562 -1.8091695 -1.7772647
|
|
874 -2.9871562 -1.8091695 -1.8156336
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.81563357000894
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 267
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.85718136985294
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.75521967383721
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
874 -2.9871562 -1.8156336 -1.8156336
|
|
875 -2.9871562 -1.8156336 -1.7610176
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68808116793414
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45315314070217
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.68556072592517
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.51192690865032
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
875 -2.9871562 -1.8156336 -1.7610176
|
|
876 -2.9871562 -1.8156336 -1.8144365
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68808116793414
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.45315314070217
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.23823409715997
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.44090699281955
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
876 -2.9871562 -1.8156336 -1.8144365
|
|
877 -2.9871562 -1.8156336 -1.8028861
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.670342476764585
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.59568084017267
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.69972850839224
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.49726980463495
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
877 -2.9871562 -1.8156336 -1.8028861
|
|
878 -2.9871562 -1.8156336 -1.8168734
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.81687335600279
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 268
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.17293971497565
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77695646258691
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.21257117707282
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.75463815900186
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
878 -2.9871562 -1.8168734 -1.8168734
|
|
879 -2.9871562 -1.8168734 -1.794346
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.17293971497565
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.77695646258691
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.648263963049
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2079006861481
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.7263296087437
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.29605919826358
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
879 -2.9871562 -1.8168734 -1.794346
|
|
880 -2.9871562 -1.8168734 -1.7888548
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.648263963049
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.2079006861481
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18878640571939
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5354710811873
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.09638055006372
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.52158027832704
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
880 -2.9871562 -1.8168734 -1.7888548
|
|
881 -2.9871562 -1.8168734 -1.8095481
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.18878640571939
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5354710811873
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.1464075712268
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56554357544413
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 7.09398345032379
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.52802731529703
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
881 -2.9871562 -1.8168734 -1.8095481
|
|
882 -2.9871562 -1.8168734 -1.8485043
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.84850433096387
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 269
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.37491369961817
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.49044490185045
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.35256179093439
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.41641402569078
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
882 -2.9871562 -1.8485043 -1.8485043
|
|
883 -2.9871562 -1.8485043 -1.7839934
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.37491369961817
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.49044490185045
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18878640571939
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5354710811873
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.11623547712671
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.54375295584398
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
883 -2.9871562 -1.8485043 -1.7839934
|
|
884 -2.9871562 -1.8485043 -1.8447424
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.18878640571939
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5354710811873
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.43885856071379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.558475553443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.49670985141661
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.54231803362565
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
884 -2.9871562 -1.8485043 -1.8447424
|
|
885 -2.9871562 -1.8485043 -1.8213681
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.43885856071379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.558475553443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50117924053442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.1314315796738e-06
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.45333666641485
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0547606468200684
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
885 -2.9871562 -1.8485043 -1.8213681
|
|
886 -2.9871562 -1.8485043 -1.8495105
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.84951047963468
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 270
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.12744101880885
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56631985441675
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.09401165841914
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.63510320917597
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
886 -2.9871562 -1.8495105 -1.8495105
|
|
887 -2.9871562 -1.8495105 -1.8311127
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.12744101880885
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.56631985441675
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.00726719538078
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00341384410857337
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.01052051226005
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y -0.0541815400123678
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
887 -2.9871562 -1.8495105 -1.8311127
|
|
888 -2.9871562 -1.8495105 -1.8403448
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.00726719538078
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 0.00341384410857337
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6911063273601
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.45732250158982
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.6780122597866
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.49399188702302
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
888 -2.9871562 -1.8495105 -1.8403448
|
|
889 -2.9871562 -1.8495105 -1.8445207
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 10.6911063273601
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.45732250158982
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.33299971897813
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.87642453095979
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.40642988760682
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.93637384555406
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
889 -2.9871562 -1.8495105 -1.8445207
|
|
890 -2.9871562 -1.8495105 -1.8049042
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.33299971897813
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.87642453095979
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.80276870687
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.87720658751824
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
890 -2.9871562 -1.8495105 -1.8049042
|
|
891 -2.9871562 -1.8495105 -1.7718696
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.302839982893
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.902523060548633
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.3689436797161
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.889873083341449
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
891 -2.9871562 -1.8495105 -1.7718696
|
|
892 -2.9871562 -1.8495105 -1.8330488
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.302839982893
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.902523060548633
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.00726719538078
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00341384410857337
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 1.91512526909218
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y -0.054757344722756
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
892 -2.9871562 -1.8495105 -1.8330488
|
|
893 -2.9871562 -1.8495105 -1.7956895
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.00726719538078
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 0.00341384410857337
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.36479252655717
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.37975311603808
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.37078342516633
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.47192827787661
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
893 -2.9871562 -1.8495105 -1.7956895
|
|
894 -2.9871562 -1.8495105 -1.6915763
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.36479252655717
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.37975311603808
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.9486086213523
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50839406982889
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.87741336464225
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.4556893421792
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
894 -2.9871562 -1.8495105 -1.6915763
|
|
895 -2.9871562 -1.8495105 -1.8563081
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.85630807294211
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 271
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.9432972490678
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.61277595731118
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.03611046670772
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.66520280810693
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
895 -2.9871562 -1.8563081 -1.8563081
|
|
896 -2.9871562 -1.8563081 -1.898889
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.898889046044
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 272
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.06611787675716
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67376009577678
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.10189970134594
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.6733581578152
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
896 -2.9871562 -1.898889 -1.898889
|
|
897 -2.9871562 -1.898889 -1.9044415
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.90444152364981
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 273
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.23490547338391
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.4095374139812
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
897 -2.9871562 -1.9044415 -1.9044415
|
|
898 -2.9871562 -1.9044415 -1.8238942
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.53715084948961
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.65096529667573
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
898 -2.9871562 -1.9044415 -1.8238942
|
|
899 -2.9871562 -1.9044415 -1.9034727
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31064851680662
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.91864991567201
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.31822384992506
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.99991759440965
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
899 -2.9871562 -1.9044415 -1.9034727
|
|
900 -2.9871562 -1.9044415 -1.8879259
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31064851680662
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.91864991567201
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19226642608205
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.99900682351654
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.2535330629305
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 2.05843172452515
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
900 -2.9871562 -1.9044415 -1.8879259
|
|
901 -2.9871562 -1.9044415 -1.8895205
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.19226642608205
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.99900682351654
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.61125521540423
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.63791933411523
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.55263628840228
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.61806922310754
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
901 -2.9871562 -1.9044415 -1.8895205
|
|
902 -2.9871562 -1.9044415 -1.8894347
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.61125521540423
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.63791933411523
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.57181516766329
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.41880447782573
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
902 -2.9871562 -1.9044415 -1.8894347
|
|
903 -2.9871562 -1.9044415 -1.9013203
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1148146752378
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54698911065027
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.2080372814199
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.58732729309961
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
903 -2.9871562 -1.9044415 -1.9013203
|
|
904 -2.9871562 -1.9044415 -1.8921253
|
|
Loop time of 3.57628e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.1148146752378
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.54698911065027
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.75239680647192
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.22711012281474
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.77716802000341
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.29469001211223
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
904 -2.9871562 -1.9044415 -1.8921253
|
|
905 -2.9871562 -1.9044415 -1.96883
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.96882999923653
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 274
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.67562869985534
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.952592285383071
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.72335403163863
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 1.00596850703987
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
905 -2.9871562 -1.96883 -1.96883
|
|
906 -2.9871562 -1.96883 -1.9584192
|
|
Loop time of 3.57628e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.67562869985534
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.952592285383071
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49823891638834
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73309955163132
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.50184303044397
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.70548086924683
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
906 -2.9871562 -1.96883 -1.9584192
|
|
907 -2.9871562 -1.96883 -1.9651462
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.49823891638834
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.73309955163132
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.96819095888778
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85498608323434
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 7.00566191950485
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.75901733609536
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
907 -2.9871562 -1.96883 -1.9651462
|
|
908 -2.9871562 -1.96883 -1.9380834
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.96819095888778
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.85498608323434
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.07315314093276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61574550026819
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.10430413761779
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.63864480608865
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
908 -2.9871562 -1.96883 -1.9380834
|
|
909 -2.9871562 -1.96883 -1.9581143
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.07315314093276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.61574550026819
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.36479252655717
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.37975311603808
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.40430182297441
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.34347770538592
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
909 -2.9871562 -1.96883 -1.9581143
|
|
910 -2.9871562 -1.96883 -1.9305019
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.36479252655717
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.37975311603808
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.79539506910918
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.31491797294879
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.8455915021765
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.25126606550479
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
910 -2.9871562 -1.96883 -1.9305019
|
|
911 -2.9871562 -1.96883 -1.9345922
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.79539506910918
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.31491797294879
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.14655829985791
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47608772840762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.0809653671568
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.46382458534503
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
911 -2.9871562 -1.96883 -1.9345922
|
|
912 -2.9871562 -1.96883 -1.9738676
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.97386762752178
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 275
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.62032703041811
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920044656503527
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.64134974360247
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.972303231466143
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
912 -2.9871562 -1.9738676 -1.9738676
|
|
913 -2.9871562 -1.9738676 -1.9752551
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.97525508213883
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 276
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.45333666641485
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0547606468200684
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
913 -2.9871562 -1.9752551 -1.9752551
|
|
914 -2.9871562 -1.9752551 -1.9759005
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.9759004823869
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 277
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.10336983839379
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.81754927201402
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
914 -2.9871562 -1.9759005 -1.9759005
|
|
915 -2.9871562 -1.9759005 -1.9339211
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.29979468662949
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68506254716051
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.304910982444
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.59916743798387
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
915 -2.9871562 -1.9759005 -1.9339211
|
|
916 -2.9871562 -1.9759005 -1.8920455
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.29979468662949
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.68506254716051
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49823891638834
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73309955163132
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.46294486044962
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.64447017474304
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
916 -2.9871562 -1.9759005 -1.8920455
|
|
917 -2.9871562 -1.9759005 -1.9356762
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.49823891638834
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.73309955163132
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.926390245754054
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.23904097783893
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.826606264907649
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.16000170219272
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
917 -2.9871562 -1.9759005 -1.9356762
|
|
918 -2.9871562 -1.9759005 -1.8791969
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 3 x ${x0}
|
|
set atom 3 x 0.926390245754054
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 3 y ${y0}
|
|
set atom 3 y 9.23904097783893
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.03611046670772
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.66520280810693
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.13470910190441
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.76480350467065
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
918 -2.9871562 -1.9759005 -1.8791969
|
|
919 -2.9871562 -1.9759005 -1.974497
|
|
Loop time of 8.01086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.03611046670772
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.66520280810693
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.37491369961817
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.49044490185045
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.32594456194956
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.5327549847629
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
919 -2.9871562 -1.9759005 -1.974497
|
|
920 -2.9871562 -1.9759005 -1.9562908
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.37491369961817
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.49044490185045
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.97472019155017
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.60899307266703
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.92934083898059
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.62002104059687
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
920 -2.9871562 -1.9759005 -1.9562908
|
|
921 -2.9871562 -1.9759005 -1.9761373
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.97613733252864
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 278
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.07315314093276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61574550026819
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 6.97890646734878
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.54112321490213
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
921 -2.9871562 -1.9761373 -1.9761373
|
|
922 -2.9871562 -1.9761373 -1.9394616
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.07315314093276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.61574550026819
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.48726125795614
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.016130006313324
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
922 -2.9871562 -1.9761373 -1.9394616
|
|
923 -2.9871562 -1.9761373 -1.9756706
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.96341886479846
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.7646158334861
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
923 -2.9871562 -1.9761373 -1.9756706
|
|
924 -2.9871562 -1.9761373 -1.82011
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.648263963049
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2079006861481
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.6009229858571
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.18416120517581
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
924 -2.9871562 -1.9761373 -1.82011
|
|
925 -2.9871562 -1.9761373 -1.9771175
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.97711745965933
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 279
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.85786454001552
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82388043376306
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.83042392054683
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.90555106374124
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
925 -2.9871562 -1.9771175 -1.9771175
|
|
926 -2.9871562 -1.9771175 -1.9333512
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.85786454001552
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.82388043376306
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.27487992127152
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.60176452343661
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
926 -2.9871562 -1.9771175 -1.9333512
|
|
927 -2.9871562 -1.9771175 -1.9497774
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.37491369961817
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.49044490185045
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.38809825896342
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.41847480860018
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
927 -2.9871562 -1.9771175 -1.9497774
|
|
928 -2.9871562 -1.9771175 -1.9489323
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.37491369961817
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.49044490185045
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.09670307079659
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.74115505976808
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
928 -2.9871562 -1.9771175 -1.9489323
|
|
929 -2.9871562 -1.9771175 -1.9380407
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.00726719538078
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00341384410857337
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.09918585459099
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y -0.0787360072136007
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
929 -2.9871562 -1.9771175 -1.9380407
|
|
930 -2.9871562 -1.9771175 -1.9717239
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.00726719538078
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 0.00341384410857337
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.79614609995967
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.5482283546113
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.7935756377328
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.64798465506067
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
930 -2.9871562 -1.9771175 -1.9717239
|
|
931 -2.9871562 -1.9771175 -1.9345421
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.79614609995967
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.5482283546113
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49348578610842
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.80821938893861
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.51644313493197
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.73499640605516
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
931 -2.9871562 -1.9771175 -1.9345421
|
|
932 -2.9871562 -1.9771175 -1.9451163
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 37 x ${x0}
|
|
set atom 37 x 8.49348578610842
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 37 y ${y0}
|
|
set atom 37 y 1.80821938893861
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.8845204738681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.04688491414817
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.89080204048797
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.962413962591011
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
932 -2.9871562 -1.9771175 -1.9451163
|
|
933 -2.9871562 -1.9771175 -1.9967227
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -1.99672271522063
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 280
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.987933591205408
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5415678853293
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 0.947012272674372
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.55154130404192
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
933 -2.9871562 -1.9967227 -1.9967227
|
|
934 -2.9871562 -1.9967227 -1.9831504
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 0.987933591205408
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.5415678853293
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.1799755902961
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56346605555049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.16654193121941
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.51635446087352
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
934 -2.9871562 -1.9967227 -1.9831504
|
|
935 -2.9871562 -1.9967227 -2.0008559
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.00085594255312
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 281
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.20431806484566
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.82038443467683
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
935 -2.9871562 -2.0008559 -2.0008559
|
|
936 -2.9871562 -2.0008559 -1.9840353
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68808116793414
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45315314070217
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.64526860594531
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.41764770285122
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
936 -2.9871562 -2.0008559 -1.9840353
|
|
937 -2.9871562 -2.0008559 -1.9820762
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68808116793414
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.45315314070217
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.76742996175719
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37876136220989
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.73339517314864
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.40177918590603
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
937 -2.9871562 -2.0008559 -1.9820762
|
|
938 -2.9871562 -2.0008559 -2.0097745
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.0097744768316
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 282
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1817926649114
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.88217049809793
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
938 -2.9871562 -2.0097745 -2.0097745
|
|
939 -2.9871562 -2.0097745 -1.9986705
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.34766563891488
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0114601254463231
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.36779002665597
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 0.0310999035835302
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
939 -2.9871562 -2.0097745 -1.9986705
|
|
940 -2.9871562 -2.0097745 -2.0105193
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.01051930844619
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 283
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.62844499507372
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.39608570661808
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
940 -2.9871562 -2.0105193 -2.0105193
|
|
941 -2.9871562 -2.0105193 -2.0066773
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78193971434718
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31736352361736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.84608986893779
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.27020299352703
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
941 -2.9871562 -2.0105193 -2.0066773
|
|
942 -2.9871562 -2.0105193 -1.9758708
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78193971434718
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.31736352361736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.11236243842937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.24853718198832
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.10710121988155
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.30234856523569
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
942 -2.9871562 -2.0105193 -1.9758708
|
|
943 -2.9871562 -2.0105193 -2.0096438
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.11236243842937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.24853718198832
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31064851680662
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.91864991567201
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.25247627893354
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.84631522080964
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
943 -2.9871562 -2.0105193 -2.0096438
|
|
944 -2.9871562 -2.0105193 -1.9487119
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31064851680662
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.91864991567201
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07676643450909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85376013896531
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 0.989978400070003
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.847405151344
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
944 -2.9871562 -2.0105193 -1.9487119
|
|
945 -2.9871562 -2.0105193 -1.9554443
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07676643450909
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85376013896531
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.43885856071379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.558475553443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.45408050218489
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.46100592558579
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
945 -2.9871562 -2.0105193 -1.9554443
|
|
946 -2.9871562 -2.0105193 -1.9989917
|
|
Loop time of 4.31538e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2317.3% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.43885856071379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.558475553443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95269535421668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50253551358148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 5.04309845804511
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.52357330674096
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
946 -2.9871562 -2.0105193 -1.9989917
|
|
947 -2.9871562 -2.0105193 -1.957661
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.95269535421668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.50253551358148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9899615760564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.5907792245762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.98771724660389
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.55275007838174
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
947 -2.9871562 -2.0105193 -1.957661
|
|
948 -2.9871562 -2.0105193 -1.9934779
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.9899615760564
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.5907792245762
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.926390245754054
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.23904097783893
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.871991947490504
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.14019599664539
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
948 -2.9871562 -2.0105193 -1.9934779
|
|
949 -2.9871562 -2.0105193 -1.9527125
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 3 x ${x0}
|
|
set atom 3 x 0.926390245754054
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 3 y ${y0}
|
|
set atom 3 y 9.23904097783893
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.60061494269792
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.59898523037629
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
949 -2.9871562 -2.0105193 -1.9527125
|
|
950 -2.9871562 -2.0105193 -1.9184963
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1610254410764
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.2609955064207
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1866167191526
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.29240183748302
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
950 -2.9871562 -2.0105193 -1.9184963
|
|
951 -2.9871562 -2.0105193 -2.0075633
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1610254410764
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.2609955064207
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.61125521540423
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.63791933411523
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.6141591179349
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.62077691906854
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
951 -2.9871562 -2.0105193 -2.0075633
|
|
952 -2.9871562 -2.0105193 -2.0055136
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.61125521540423
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.63791933411523
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.85786454001552
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82388043376306
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.88968325177318
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.90741187306741
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
952 -2.9871562 -2.0105193 -2.0055136
|
|
953 -2.9871562 -2.0105193 -1.9155082
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.85786454001552
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.82388043376306
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.12744101880885
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56631985441675
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.13395232557155
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.60246086851587
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
953 -2.9871562 -2.0105193 -1.9155082
|
|
954 -2.9871562 -2.0105193 -2.0009361
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.12744101880885
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.56631985441675
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16308992821724
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.28462620891627
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.09553720671684
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.19967361606654
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
954 -2.9871562 -2.0105193 -2.0009361
|
|
955 -2.9871562 -2.0105193 -1.95267
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 98 x ${x0}
|
|
set atom 98 x 9.16308992821724
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 98 y ${y0}
|
|
set atom 98 y 8.28462620891627
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89080204048797
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.962413962591011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.91170749941513
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 1.04060622047218
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
955 -2.9871562 -2.0105193 -1.95267
|
|
956 -2.9871562 -2.0105193 -1.981478
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89080204048797
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.962413962591011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.43141517479192
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.56478210632998
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.45180635292302
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.48564268295962
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
956 -2.9871562 -2.0105193 -1.981478
|
|
957 -2.9871562 -2.0105193 -1.9913186
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.43141517479192
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.56478210632998
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.54711809316103
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.64299418871599
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
957 -2.9871562 -2.0105193 -1.9913186
|
|
958 -2.9871562 -2.0105193 -2.0054764
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.3118768103859
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.48518830483157
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
958 -2.9871562 -2.0105193 -2.0054764
|
|
959 -2.9871562 -2.0105193 -2.0016175
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.41471889097901
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.61577713434894
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
959 -2.9871562 -2.0105193 -2.0016175
|
|
960 -2.9871562 -2.0105193 -1.9839583
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1610254410764
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.2609955064207
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1767694000264
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.21905875124034
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
960 -2.9871562 -2.0105193 -1.9839583
|
|
961 -2.9871562 -2.0105193 -2.0029981
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1610254410764
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.2609955064207
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.31808795690099
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.6091846699019
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.40796824454824
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.68428611700731
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
961 -2.9871562 -2.0105193 -2.0029981
|
|
962 -2.9871562 -2.0105193 -1.96177
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.31808795690099
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.6091846699019
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.67562869985534
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.952592285383071
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.74599224527313
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 1.03324409316811
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
962 -2.9871562 -2.0105193 -1.96177
|
|
963 -2.9871562 -2.0105193 -1.9898852
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.67562869985534
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.952592285383071
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54407576480333
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.66106940074097
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.49197681107942
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.56451725525986
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
963 -2.9871562 -2.0105193 -1.9898852
|
|
964 -2.9871562 -2.0105193 -1.9969219
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54407576480333
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.66106940074097
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.5584432379288
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.33544211712146
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
964 -2.9871562 -2.0105193 -1.9969219
|
|
965 -2.9871562 -2.0105193 -1.9239203
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.22802682558404
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.86245326182908
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
965 -2.9871562 -2.0105193 -1.9239203
|
|
966 -2.9871562 -2.0105193 -1.9950277
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.03611046670772
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.66520280810693
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.09307445882656
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.61020187112191
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
966 -2.9871562 -2.0105193 -1.9950277
|
|
967 -2.9871562 -2.0105193 -1.9468985
|
|
Loop time of 8.01086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.03611046670772
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.66520280810693
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78193971434718
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31736352361736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.87311658183223
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.271596025601
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
967 -2.9871562 -2.0105193 -1.9468985
|
|
968 -2.9871562 -2.0105193 -1.9475407
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78193971434718
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.31736352361736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.71175088165876
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.71374509279924
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.68903712509748
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.63455642407136
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
968 -2.9871562 -2.0105193 -1.9475407
|
|
969 -2.9871562 -2.0105193 -1.977876
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.71175088165876
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.71374509279924
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77716802000341
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.29469001211223
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.6803130233222
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.20836156524715
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
969 -2.9871562 -2.0105193 -1.977876
|
|
970 -2.9871562 -2.0105193 -1.857719
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.77716802000341
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.29469001211223
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.10840386787759
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.42985259619021
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
970 -2.9871562 -2.0105193 -1.857719
|
|
971 -2.9871562 -2.0105193 -2.0080662
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.67562869985534
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.952592285383071
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
971 -2.9871562 -2.0105193 -2.0080662
|
|
972 -2.9871562 -2.0105193 -2.0111912
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.01119119691954
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 284
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.07640002409326
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.45957515564227
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
972 -2.9871562 -2.0111912 -2.0111912
|
|
973 -2.9871562 -2.0111912 -1.9976884
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.66311051726122
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.84872870417932
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.69490927338381
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.90885456773141
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
973 -2.9871562 -2.0111912 -1.9976884
|
|
974 -2.9871562 -2.0111912 -1.9844613
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.66311051726122
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.84872870417932
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.0809653671568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46382458534503
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.08855005820447
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.51366689529681
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
974 -2.9871562 -2.0111912 -1.9844613
|
|
975 -2.9871562 -2.0111912 -2.0063313
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.0809653671568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.46382458534503
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.82787996728849
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.67938236349984
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
975 -2.9871562 -2.0111912 -2.0063313
|
|
976 -2.9871562 -2.0111912 -1.9781597
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1610254410764
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.2609955064207
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1895380620023
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.21165978826579
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
976 -2.9871562 -2.0111912 -1.9781597
|
|
977 -2.9871562 -2.0111912 -2.0007475
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1610254410764
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.2609955064207
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.29979468662949
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68506254716051
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.28454213221283
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.67393827004564
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
977 -2.9871562 -2.0111912 -2.0007475
|
|
978 -2.9871562 -2.0111912 -2.0026169
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.29979468662949
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.68506254716051
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.40123975673582
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0143717408180212
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
978 -2.9871562 -2.0111912 -2.0026169
|
|
979 -2.9871562 -2.0111912 -1.9976201
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.64134974360247
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.972303231466143
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.61369351029177
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.934760852563708
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
979 -2.9871562 -2.0111912 -1.9976201
|
|
980 -2.9871562 -2.0111912 -2.0103029
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.64134974360247
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.972303231466143
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.87741336464225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.4556893421792
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.93757978319465
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.49856401220789
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
980 -2.9871562 -2.0111912 -2.0103029
|
|
981 -2.9871562 -2.0111912 -2.0015759
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.87741336464225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.4556893421792
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6009229858571
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.18416120517581
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.5994419654065
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.28280647504657
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
981 -2.9871562 -2.0111912 -2.0015759
|
|
982 -2.9871562 -2.0111912 -2.0037555
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.6009229858571
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.18416120517581
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.76206280509119
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61360334509775
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.73812462607508
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.6841193711178
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
982 -2.9871562 -2.0111912 -2.0037555
|
|
983 -2.9871562 -2.0111912 -2.0029308
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.76206280509119
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.61360334509775
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.50922893682385
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.69054728312623
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
983 -2.9871562 -2.0111912 -2.0029308
|
|
984 -2.9871562 -2.0111912 -2.0055099
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.61125521540423
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.63791933411523
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
984 -2.9871562 -2.0111912 -2.0055099
|
|
985 -2.9871562 -2.0111912 -2.0153969
|
|
Loop time of 4.31538e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2317.3% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.01539686685533
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 285
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.38220358927023
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0202989220619202
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
985 -2.9871562 -2.0153969 -2.0153969
|
|
986 -2.9871562 -2.0153969 -1.9993034
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.45040792066824
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.116819703578949
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
986 -2.9871562 -2.0153969 -1.9993034
|
|
987 -2.9871562 -2.0153969 -1.9929077
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16654193121941
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.51635446087352
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.07657171208412
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.59827667013637
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
987 -2.9871562 -2.0153969 -1.9929077
|
|
988 -2.9871562 -2.0153969 -1.9564206
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.16654193121941
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.51635446087352
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.454765839973354
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.70701327296594
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
988 -2.9871562 -2.0153969 -1.9564206
|
|
989 -2.9871562 -2.0153969 -1.9472217
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.76206280509119
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61360334509775
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.68405063668375
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.54020746106073
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
989 -2.9871562 -2.0153969 -1.9472217
|
|
990 -2.9871562 -2.0153969 -1.9408568
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2436.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.76206280509119
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.61360334509775
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.43141517479192
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.56478210632998
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.51190109092961
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.64376431648928
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
990 -2.9871562 -2.0153969 -1.9408568
|
|
991 -2.9871562 -2.0153969 -2.0182852
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.01828519388715
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 286
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.33299971897813
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.87642453095979
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.37249472220155
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.93929486653871
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
991 -2.9871562 -2.0182852 -2.0182852
|
|
992 -2.9871562 -2.0182852 -2.0061118
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.33299971897813
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.87642453095979
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.76206280509119
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61360334509775
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.71444997111444
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.53325893038675
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
992 -2.9871562 -2.0182852 -2.0061118
|
|
993 -2.9871562 -2.0182852 -1.9639339
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.76206280509119
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.61360334509775
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.37088978130592
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86757599494523
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.28835247595085
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.93444654128617
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
993 -2.9871562 -2.0182852 -1.9639339
|
|
994 -2.9871562 -2.0182852 -1.9307029
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 35 x ${x0}
|
|
set atom 35 x 7.37088978130592
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 35 y ${y0}
|
|
set atom 35 y 1.86757599494523
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.23430073896752
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.88538163087434
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
994 -2.9871562 -2.0182852 -1.9307029
|
|
995 -2.9871562 -2.0182852 -2.0014678
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.07315314093276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61574550026819
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.01321409025832
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.53823720568582
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
995 -2.9871562 -2.0182852 -2.0014678
|
|
996 -2.9871562 -2.0182852 -1.9856193
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.07315314093276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.61574550026819
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.14132251460106
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.91687022799417
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.12651166636497
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.91072322482034
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
996 -2.9871562 -2.0182852 -1.9856193
|
|
997 -2.9871562 -2.0182852 -2.0203928
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.02039275958247
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 287
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1148146752378
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54698911065027
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.0525232318899
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.52837975377008
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
997 -2.9871562 -2.0203928 -2.0203928
|
|
998 -2.9871562 -2.0203928 -2.0028725
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.1148146752378
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.54698911065027
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.12744101880885
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56631985441675
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.14934177993632
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.48619654909601
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
998 -2.9871562 -2.0203928 -2.0028725
|
|
999 -2.9871562 -2.0203928 -1.9762711
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.12744101880885
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.56631985441675
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.17293971497565
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77695646258691
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.18323485571891
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.84362585517266
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
999 -2.9871562 -2.0203928 -1.9762711
|
|
1000 -2.9871562 -2.0203928 -1.9835827
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.17293971497565
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.77695646258691
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.83310471732608
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3484317771345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.85192655284396
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.2920795909315
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1000 -2.9871562 -2.0203928 -1.9835827
|
|
1001 -2.9871562 -2.0203928 -1.9943288
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.83310471732608
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.3484317771345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1610254410764
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.2609955064207
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1997180942556
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.34496824659404
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1001 -2.9871562 -2.0203928 -1.9943288
|
|
1002 -2.9871562 -2.0203928 -1.9908438
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1610254410764
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.2609955064207
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.12651166636497
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.91072322482034
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.08689599949867
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.81755102032586
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1002 -2.9871562 -2.0203928 -1.9908438
|
|
1003 -2.9871562 -2.0203928 -2.0462053
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.0462052611432
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 288
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.926390245754054
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.23904097783893
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.874914744693568
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.21546940315097
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1003 -2.9871562 -2.0462053 -2.0462053
|
|
1004 -2.9871562 -2.0462053 -2.0318441
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 3 x ${x0}
|
|
set atom 3 x 0.926390245754054
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 3 y ${y0}
|
|
set atom 3 y 9.23904097783893
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.87741336464225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.4556893421792
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.87644710182487
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.36425277725687
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1004 -2.9871562 -2.0462053 -2.0318441
|
|
1005 -2.9871562 -2.0462053 -2.0209287
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.87741336464225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.4556893421792
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.66311051726122
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.84872870417932
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.68909932255526
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.76107822629312
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1005 -2.9871562 -2.0462053 -2.0209287
|
|
1006 -2.9871562 -2.0462053 -2.0383307
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.66311051726122
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.84872870417932
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.63759555974429
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.39139666881824
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1006 -2.9871562 -2.0462053 -2.0383307
|
|
1007 -2.9871562 -2.0462053 -2.0435715
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95269535421668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50253551358148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.97187389969169
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.50596614235803
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1007 -2.9871562 -2.0462053 -2.0435715
|
|
1008 -2.9871562 -2.0462053 -2.0388376
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.95269535421668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.50253551358148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.614764948287868
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.86428352567056
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1008 -2.9871562 -2.0462053 -2.0388376
|
|
1009 -2.9871562 -2.0462053 -2.0376496
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.23062159458504
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.87301285646028
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1009 -2.9871562 -2.0462053 -2.0376496
|
|
1010 -2.9871562 -2.0462053 -2.0317141
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.94066793560325
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.92621511193612
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1010 -2.9871562 -2.0462053 -2.0317141
|
|
1011 -2.9871562 -2.0462053 -2.0197418
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6009229858571
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.18416120517581
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.6484374483281
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.18040676820605
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1011 -2.9871562 -2.0462053 -2.0197418
|
|
1012 -2.9871562 -2.0462053 -2.0408073
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.6009229858571
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.18416120517581
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.0809653671568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46382458534503
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.08722542842084
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.37323065128589
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1012 -2.9871562 -2.0462053 -2.0408073
|
|
1013 -2.9871562 -2.0462053 -2.0273178
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.0809653671568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.46382458534503
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.51275517780553
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68194531960619
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.57453483183156
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.78015425963533
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1013 -2.9871562 -2.0462053 -2.0273178
|
|
1014 -2.9871562 -2.0462053 -2.0337976
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.51275517780553
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.68194531960619
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6009229858571
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.18416120517581
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.694946010893
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.27294996488421
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1014 -2.9871562 -2.0462053 -2.0337976
|
|
1015 -2.9871562 -2.0462053 -2.0335136
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.6009229858571
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.18416120517581
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.463221640983487
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61717816943094
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.375024362007047
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.59845900887415
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1015 -2.9871562 -2.0462053 -2.0335136
|
|
1016 -2.9871562 -2.0462053 -2.0157614
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 42 x ${x0}
|
|
set atom 42 x 0.463221640983487
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 42 y ${y0}
|
|
set atom 42 y 4.61717816943094
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.65425684650373
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.61223061436578
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1016 -2.9871562 -2.0462053 -2.0157614
|
|
1017 -2.9871562 -2.0462053 -2.0275836
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.987933591205408
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5415678853293
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 0.918518808681299
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.53309304659563
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1017 -2.9871562 -2.0462053 -2.0275836
|
|
1018 -2.9871562 -2.0462053 -2.0249421
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 0.987933591205408
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.5415678853293
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.36779002665597
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0310999035835302
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1018 -2.9871562 -2.0462053 -2.0249421
|
|
1019 -2.9871562 -2.0462053 -2.047132
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.04713204179555
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 289
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.79055209358168
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.69179975146218
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1019 -2.9871562 -2.047132 -2.047132
|
|
1020 -2.9871562 -2.047132 -2.0357332
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.83310471732608
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3484317771345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.83711441714755
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.26126304782923
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1020 -2.9871562 -2.047132 -2.0357332
|
|
1021 -2.9871562 -2.047132 -1.9942867
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.83310471732608
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.3484317771345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07676643450909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85376013896531
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1021 -2.9871562 -2.047132 -1.9942867
|
|
1022 -2.9871562 -2.047132 -2.0478716
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.04787158397693
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 290
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.19986015001641
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.49672150936389
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1022 -2.9871562 -2.0478716 -2.0478716
|
|
1023 -2.9871562 -2.0478716 -2.0376314
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.31808795690099
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.6091846699019
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.21882955789129
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.57611442749696
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1023 -2.9871562 -2.0478716 -2.0376314
|
|
1024 -2.9871562 -2.0478716 -2.0388421
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.31808795690099
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.6091846699019
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.609000296989348
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.984621043908919
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.570630665222075
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.909747691858138
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1024 -2.9871562 -2.0478716 -2.0388421
|
|
1025 -2.9871562 -2.0478716 -2.0572344
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.05723441696553
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 291
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.89360781310894
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.970815511453479
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.8691863238702
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.954155464876025
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1025 -2.9871562 -2.0572344 -2.0572344
|
|
1026 -2.9871562 -2.0572344 -2.0505089
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.89360781310894
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.970815511453479
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6911063273601
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.45732250158982
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.6307479341678
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.36707913820939
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1026 -2.9871562 -2.0572344 -2.0505089
|
|
1027 -2.9871562 -2.0572344 -2.0198677
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 10.6911063273601
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.45732250158982
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.76206280509119
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61360334509775
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.68035457650309
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.62961436861917
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1027 -2.9871562 -2.0572344 -2.0198677
|
|
1028 -2.9871562 -2.0572344 -2.0194242
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.76206280509119
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.61360334509775
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.0809653671568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46382458534503
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.11815181096249
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.44427507248187
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1028 -2.9871562 -2.0572344 -2.0194242
|
|
1029 -2.9871562 -2.0572344 -2.0574394
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.05743935608187
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 292
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.79614609995967
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.5482283546113
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.80623258868343
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.50073292986383
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1029 -2.9871562 -2.0574394 -2.0574394
|
|
1030 -2.9871562 -2.0574394 -2.05975
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.05975000669786
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 293
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.85786454001552
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82388043376306
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.90687113324291
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.91485160561899
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1030 -2.9871562 -2.05975 -2.05975
|
|
1031 -2.9871562 -2.05975 -1.9280184
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.85786454001552
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.82388043376306
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40621244429666
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.0462150373227
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.4458763790043
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 2.00422748706406
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1031 -2.9871562 -2.05975 -1.9280184
|
|
1032 -2.9871562 -2.05975 -2.060616
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.06061602406225
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 294
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16654193121941
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.51635446087352
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.20481869895012
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.59897087351314
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1032 -2.9871562 -2.060616 -2.060616
|
|
1033 -2.9871562 -2.060616 -2.0318231
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.16654193121941
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.51635446087352
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89080204048797
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.962413962591011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.84295815506622
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.897591026532967
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1033 -2.9871562 -2.060616 -2.0318231
|
|
1034 -2.9871562 -2.060616 -2.0581496
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89080204048797
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.962413962591011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11815181096249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44427507248187
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.05003204663449
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.36549614992404
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1034 -2.9871562 -2.060616 -2.0581496
|
|
1035 -2.9871562 -2.060616 -2.0246971
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.11815181096249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.44427507248187
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.89360781310894
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.970815511453479
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.94788476823666
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.961742587793201
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1035 -2.9871562 -2.060616 -2.0246971
|
|
1036 -2.9871562 -2.060616 -2.059647
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.89360781310894
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.970815511453479
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.64134974360247
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.972303231466143
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.73805127024432
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 1.00847537111077
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1036 -2.9871562 -2.060616 -2.059647
|
|
1037 -2.9871562 -2.060616 -2.0159369
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.64134974360247
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.972303231466143
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9899615760564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.5907792245762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 6.06147515733234
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.5139977371113
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1037 -2.9871562 -2.060616 -2.0159369
|
|
1038 -2.9871562 -2.060616 -1.9831519
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.9899615760564
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.5907792245762
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.463221640983487
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61717816943094
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.497564132610227
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.54773588532373
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1038 -2.9871562 -2.060616 -1.9831519
|
|
1039 -2.9871562 -2.060616 -2.0577781
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 42 x ${x0}
|
|
set atom 42 x 0.463221640983487
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 42 y ${y0}
|
|
set atom 42 y 4.61717816943094
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.40103450218107
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.00890159606933345
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1039 -2.9871562 -2.060616 -2.0577781
|
|
1040 -2.9871562 -2.060616 -2.0571266
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.59749107518617
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.74558139984804
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1040 -2.9871562 -2.060616 -2.0571266
|
|
1041 -2.9871562 -2.060616 -2.0275684
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.11236243842937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.24853718198832
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.13868210910656
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.32543376602229
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1041 -2.9871562 -2.060616 -2.0275684
|
|
1042 -2.9871562 -2.060616 -2.0346531
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.11236243842937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.24853718198832
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.64134974360247
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.972303231466143
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.64773430704851
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.951317544687121
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1042 -2.9871562 -2.060616 -2.0346531
|
|
1043 -2.9871562 -2.060616 -2.0600398
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.64134974360247
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.972303231466143
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.92934083898059
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.62002104059687
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.89192678887836
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.66022809282771
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1043 -2.9871562 -2.060616 -2.0600398
|
|
1044 -2.9871562 -2.060616 -2.0415873
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.92934083898059
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.62002104059687
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.69972850839224
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49726980463495
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.632409425178434
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.5492800547265
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1044 -2.9871562 -2.060616 -2.0415873
|
|
1045 -2.9871562 -2.060616 -2.058479
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.69972850839224
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.49726980463495
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.91249088882743
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.79413495036461
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1045 -2.9871562 -2.060616 -2.058479
|
|
1046 -2.9871562 -2.060616 -2.0462093
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.56881023803179
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.40570235576893
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1046 -2.9871562 -2.060616 -2.0462093
|
|
1047 -2.9871562 -2.060616 -2.034963
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.71175088165876
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.71374509279924
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.6211267638075
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.72023855393129
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1047 -2.9871562 -2.060616 -2.034963
|
|
1048 -2.9871562 -2.060616 -2.0344003
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.71175088165876
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.71374509279924
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.37491369961817
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.49044490185045
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.28340316533167
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.56771014061235
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1048 -2.9871562 -2.060616 -2.0344003
|
|
1049 -2.9871562 -2.060616 -1.9856256
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.37491369961817
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.49044490185045
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.4458763790043
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.00422748706406
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.35099447487909
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 1.92307773015564
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1049 -2.9871562 -2.060616 -1.9856256
|
|
1050 -2.9871562 -2.060616 -2.1066346
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.10663455577807
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 295
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.81250222880832
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.959874435174792
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.89968223531238
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.886041899431079
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1050 -2.9871562 -2.1066346 -2.1066346
|
|
1051 -2.9871562 -2.1066346 -2.1148382
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.11483818501849
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 296
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.31255937336999
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y -0.0687830567359888
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1051 -2.9871562 -2.1148382 -2.1148382
|
|
1052 -2.9871562 -2.1148382 -2.1028406
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x -0.0662989377975276
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.45963280525469
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1052 -2.9871562 -2.1148382 -2.1028406
|
|
1053 -2.9871562 -2.1148382 -2.0199061
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31064851680662
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.91864991567201
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.26392925182249
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.98057111880845
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1053 -2.9871562 -2.1148382 -2.0199061
|
|
1054 -2.9871562 -2.1148382 -2.072926
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31064851680662
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.91864991567201
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.07315314093276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61574550026819
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.1071884182994
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.55617969387933
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1054 -2.9871562 -2.1148382 -2.072926
|
|
1055 -2.9871562 -2.1148382 -2.0899574
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.07315314093276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.61574550026819
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.87741336464225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.4556893421792
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.82771694301902
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.49169163242807
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1055 -2.9871562 -2.1148382 -2.0899574
|
|
1056 -2.9871562 -2.1148382 -2.10587
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.87741336464225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.4556893421792
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18878640571939
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5354710811873
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.28666220346796
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.46728776638704
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1056 -2.9871562 -2.1148382 -2.10587
|
|
1057 -2.9871562 -2.1148382 -2.054627
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.18878640571939
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5354710811873
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.19276054540978
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.47491184797549
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1057 -2.9871562 -2.1148382 -2.054627
|
|
1058 -2.9871562 -2.1148382 -2.1110704
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.66067210634184
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.84075683328011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.67167732913923
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.85737189027169
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1058 -2.9871562 -2.1148382 -2.1110704
|
|
1059 -2.9871562 -2.1148382 -2.1173529
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.11735293311028
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 297
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.85786454001552
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82388043376306
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.93199559966213
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.77928504916528
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1059 -2.9871562 -2.1173529 -2.1173529
|
|
1060 -2.9871562 -2.1173529 -2.0911543
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.85786454001552
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.82388043376306
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07343188841992
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85961672446793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.04189253171139
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.91451200625962
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1060 -2.9871562 -2.1173529 -2.0911543
|
|
1061 -2.9871562 -2.1173529 -2.1037211
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0538676500320435
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.89676245830125
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 0.0669886708259583
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.86074338338441
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1061 -2.9871562 -2.1173529 -2.1037211
|
|
1062 -2.9871562 -2.1173529 -2.1180935
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.11809351969209
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 298
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.69972850839224
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49726980463495
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.713499279418851
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.50074466005792
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1062 -2.9871562 -2.1180935 -2.1180935
|
|
1063 -2.9871562 -2.1180935 -2.1136587
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.69972850839224
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.49726980463495
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.44781843502732
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.51419964974124
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1063 -2.9871562 -2.1180935 -2.1136587
|
|
1064 -2.9871562 -2.1180935 -2.1073313
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.2670327548048
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.68955758782724
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1064 -2.9871562 -2.1180935 -2.1073313
|
|
1065 -2.9871562 -2.1180935 -2.1085948
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11815181096249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44427507248187
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.20560403187924
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.52915455427432
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1065 -2.9871562 -2.1180935 -2.1085948
|
|
1066 -2.9871562 -2.1180935 -2.0675174
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.11815181096249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.44427507248187
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16308992821724
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.28462620891627
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.16770966965706
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.35893106378611
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1066 -2.9871562 -2.1180935 -2.0675174
|
|
1067 -2.9871562 -2.1180935 -2.1150662
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 98 x ${x0}
|
|
set atom 98 x 9.16308992821724
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 98 y ${y0}
|
|
set atom 98 y 8.28462620891627
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49823891638834
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73309955163132
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.48537821292002
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.77371596856247
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1067 -2.9871562 -2.1180935 -2.1150662
|
|
1068 -2.9871562 -2.1180935 -2.1070197
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.49823891638834
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.73309955163132
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.87741336464225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.4556893421792
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.94320748686134
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.42626939550867
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1068 -2.9871562 -2.1180935 -2.1070197
|
|
1069 -2.9871562 -2.1180935 -2.1056769
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.87741336464225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.4556893421792
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1610254410764
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.2609955064207
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1109179023763
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.1708987227827
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1069 -2.9871562 -2.1180935 -2.1056769
|
|
1070 -2.9871562 -2.1180935 -2.0527492
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1610254410764
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.2609955064207
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.42904138961697
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.82054955525529
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1070 -2.9871562 -2.1180935 -2.0527492
|
|
1071 -2.9871562 -2.1180935 -1.9156591
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.75404643018675
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.77387196177407
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1071 -2.9871562 -2.1180935 -1.9156591
|
|
1072 -2.9871562 -2.1180935 -2.0878248
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.35099447487909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92307773015564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.35121900557596
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 1.95760535380905
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1072 -2.9871562 -2.1180935 -2.0878248
|
|
1073 -2.9871562 -2.1180935 -2.1127167
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.35099447487909
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 1.92307773015564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6911063273601
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.45732250158982
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.5994230945758
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.45658954327302
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1073 -2.9871562 -2.1180935 -2.1127167
|
|
1074 -2.9871562 -2.1180935 -2.0802882
|
|
Loop time of 4.07696e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2452.8% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 10.6911063273601
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.45732250158982
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.10189970134594
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6733581578152
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.02237313388683
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.71707281226085
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1074 -2.9871562 -2.1180935 -2.0802882
|
|
1075 -2.9871562 -2.1180935 -2.1033257
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.10189970134594
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.6733581578152
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.07315314093276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61574550026819
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.17234739342376
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.66297647112772
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1075 -2.9871562 -2.1180935 -2.1033257
|
|
1076 -2.9871562 -2.1180935 -2.0786132
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.07315314093276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.61574550026819
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54351456640837
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68936000628603
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.61404219149229
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.61597636504305
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1076 -2.9871562 -2.1180935 -2.0786132
|
|
1077 -2.9871562 -2.1180935 -2.1039894
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54351456640837
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.68936000628603
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.43885856071379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.558475553443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.35921405950453
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.52873084490494
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1077 -2.9871562 -2.1180935 -2.1039894
|
|
1078 -2.9871562 -2.1180935 -2.1151737
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.43885856071379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.558475553443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.37437296628075
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y -0.0890555143356287
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1078 -2.9871562 -2.1180935 -2.1151737
|
|
1079 -2.9871562 -2.1180935 -2.1152033
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.25209930896322
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y -0.0460000395774746
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1079 -2.9871562 -2.1180935 -2.1152033
|
|
1080 -2.9871562 -2.1180935 -2.1109828
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.08207823673592
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.87026369950837
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1080 -2.9871562 -2.1180935 -2.1109828
|
|
1081 -2.9871562 -2.1180935 -2.1079835
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.51275517780553
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68194531960619
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.43112865526448
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.68723789019716
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1081 -2.9871562 -2.1180935 -2.1079835
|
|
1082 -2.9871562 -2.1180935 -2.0650556
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.51275517780553
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.68194531960619
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.53405225434725
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.59134830181794
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1082 -2.9871562 -2.1180935 -2.0650556
|
|
1083 -2.9871562 -2.1180935 -2.1014894
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.48253180264112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83061694285935
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.42826701878187
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.91359651467866
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1083 -2.9871562 -2.1180935 -2.1014894
|
|
1084 -2.9871562 -2.1180935 -2.0289456
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.48253180264112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.83061694285935
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.22453016439343
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.5425423058536
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1084 -2.9871562 -2.1180935 -2.0289456
|
|
1085 -2.9871562 -2.1180935 -1.9336294
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.17293971497565
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77695646258691
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.09958864171057
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.75573046180108
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1085 -2.9871562 -2.1180935 -1.9336294
|
|
1086 -2.9871562 -2.1180935 -2.1361124
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.13611243250496
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 299
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.56648336806719
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.3369070562389
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1086 -2.9871562 -2.1361124 -2.1361124
|
|
1087 -2.9871562 -2.1361124 -2.0594079
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.00726719538078
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00341384410857337
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.06985479036674
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y -0.076136350631722
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1087 -2.9871562 -2.1361124 -2.0594079
|
|
1088 -2.9871562 -2.1361124 -2.1242588
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.00726719538078
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 0.00341384410857337
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.34778394777985
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.51884498541552
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1088 -2.9871562 -2.1361124 -2.1242588
|
|
1089 -2.9871562 -2.1361124 -2.1352744
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.92934083898059
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.62002104059687
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.90265085656634
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.60202899710169
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1089 -2.9871562 -2.1361124 -2.1352744
|
|
1090 -2.9871562 -2.1361124 -2.1415283
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.14152825389278
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 300
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.57886640906115
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.77649509066506
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1090 -2.9871562 -2.1415283 -2.1415283
|
|
1091 -2.9871562 -2.1415283 -2.1123392
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.51275517780553
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68194531960619
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.54333351690541
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.62732655568255
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1091 -2.9871562 -2.1415283 -2.1123392
|
|
1092 -2.9871562 -2.1415283 -2.1333794
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.51275517780553
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.68194531960619
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.19075627962457
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.74138499064576
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1092 -2.9871562 -2.1415283 -2.1333794
|
|
1093 -2.9871562 -2.1415283 -2.1363004
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16654193121941
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.51635446087352
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.07348546702416
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.60193919674388
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1093 -2.9871562 -2.1415283 -2.1363004
|
|
1094 -2.9871562 -2.1415283 -2.0760729
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.16654193121941
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.51635446087352
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6009229858571
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.18416120517581
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.5012592871839
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.20085385549396
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1094 -2.9871562 -2.1415283 -2.0760729
|
|
1095 -2.9871562 -2.1415283 -2.1310712
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.6009229858571
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.18416120517581
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.43885856071379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.558475553443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.49586050907042
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.58052233402924
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1095 -2.9871562 -2.1415283 -2.1310712
|
|
1096 -2.9871562 -2.1415283 -2.1173465
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.43885856071379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.558475553443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6009229858571
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.18416120517581
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.6549111087972
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.08942075479358
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1096 -2.9871562 -2.1415283 -2.1173465
|
|
1097 -2.9871562 -2.1415283 -2.0830982
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.6009229858571
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.18416120517581
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0739950656890791
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.67012049718035
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 0.144437539577476
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.58735159201754
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1097 -2.9871562 -2.1415283 -2.0830982
|
|
1098 -2.9871562 -2.1415283 -2.0772211
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 0.0739950656890791
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.67012049718035
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11815181096249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44427507248187
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.15947900136166
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.43768918838763
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1098 -2.9871562 -2.1415283 -2.0772211
|
|
1099 -2.9871562 -2.1415283 -2.135229
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.11815181096249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.44427507248187
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.53213668901692
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.37864765253329
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1099 -2.9871562 -2.1415283 -2.135229
|
|
1100 -2.9871562 -2.1415283 -2.1225954
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.83310471732608
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3484317771345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.85007053573123
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.28624830164012
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1100 -2.9871562 -2.1415283 -2.1225954
|
|
1101 -2.9871562 -2.1415283 -2.1112938
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.83310471732608
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.3484317771345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.89968223531238
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.886041899431079
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.89517073590747
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.848996980893939
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1101 -2.9871562 -2.1415283 -2.1112938
|
|
1102 -2.9871562 -2.1415283 -2.1318928
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.89968223531238
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.886041899431079
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.51275517780553
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68194531960619
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.47090582687627
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.74330347342623
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1102 -2.9871562 -2.1415283 -2.1318928
|
|
1103 -2.9871562 -2.1415283 -2.1184746
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.51275517780553
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.68194531960619
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.64134974360247
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.972303231466143
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.5633272278287
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.874827190149157
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1103 -2.9871562 -2.1415283 -2.1184746
|
|
1104 -2.9871562 -2.1415283 -2.1286056
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.64134974360247
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.972303231466143
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69106418092681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920749815214004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.7385457416339
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.980258615720596
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1104 -2.9871562 -2.1415283 -2.1286056
|
|
1105 -2.9871562 -2.1415283 -2.1319467
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.4949854779112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0935324668884274
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.50610465286848
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.118172180652618
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1105 -2.9871562 -2.1415283 -2.1319467
|
|
1106 -2.9871562 -2.1415283 -2.1413445
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.4949854779112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0935324668884274
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.83310471732608
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3484317771345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.9232274051427
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.40573080696162
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1106 -2.9871562 -2.1415283 -2.1413445
|
|
1107 -2.9871562 -2.1415283 -2.1444334
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.14443340757643
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 301
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.81377544601393
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.62144785279199
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1107 -2.9871562 -2.1444334 -2.1444334
|
|
1108 -2.9871562 -2.1444334 -2.1107033
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0669886708259583
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86074338338441
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 0.161515748500824
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.93975150964326
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1108 -2.9871562 -2.1444334 -2.1107033
|
|
1109 -2.9871562 -2.1444334 -2.0447319
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 0.0669886708259583
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.86074338338441
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49823891638834
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73309955163132
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.58433413027842
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.72119978232514
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1109 -2.9871562 -2.1444334 -2.0447319
|
|
1110 -2.9871562 -2.1444334 -2.1030167
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.49823891638834
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.73309955163132
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.87741336464225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.4556893421792
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.85989640592872
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.43531500832071
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1110 -2.9871562 -2.1444334 -2.1030167
|
|
1111 -2.9871562 -2.1444334 -2.1430243
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.87741336464225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.4556893421792
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.587389387278
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.70525729601579
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1111 -2.9871562 -2.1444334 -2.1430243
|
|
1112 -2.9871562 -2.1444334 -2.136948
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.31488733370514
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0164698362350535
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.35531896431656
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y -0.0153877139091421
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1112 -2.9871562 -2.1444334 -2.136948
|
|
1113 -2.9871562 -2.1444334 -2.1281465
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.31488733370514
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.0164698362350535
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.43885856071379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.558475553443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.39688163200285
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.55267873947816
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1113 -2.9871562 -2.1444334 -2.1281465
|
|
1114 -2.9871562 -2.1444334 -2.1470643
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.14706431793954
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 302
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68808116793414
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45315314070217
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.72319588541766
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.35422031418316
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1114 -2.9871562 -2.1470643 -2.1470643
|
|
1115 -2.9871562 -2.1470643 -2.1205401
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68808116793414
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.45315314070217
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4157506708166
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.43439372316829
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.505614650633
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.51881291405193
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1115 -2.9871562 -2.1470643 -2.1205401
|
|
1116 -2.9871562 -2.1470643 -2.0704758
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4157506708166
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.43439372316829
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54407576480333
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.66106940074097
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.46830983319704
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.71250977082383
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1116 -2.9871562 -2.1470643 -2.0704758
|
|
1117 -2.9871562 -2.1470643 -2.1316474
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54407576480333
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.66106940074097
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.51275517780553
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68194531960619
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.56329734165441
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.72885418696535
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1117 -2.9871562 -2.1470643 -2.1316474
|
|
1118 -2.9871562 -2.1470643 -2.1492353
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.14923529552031
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 303
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55511315026705
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.1494782041344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.52910037198489
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.11551784980625
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1118 -2.9871562 -2.1492353 -2.1492353
|
|
1119 -2.9871562 -2.1492353 -2.1433838
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.55511315026705
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.1494782041344
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.09398345032379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52802731529703
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 7.03482454100296
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.62182900444498
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1119 -2.9871562 -2.1492353 -2.1433838
|
|
1120 -2.9871562 -2.1492353 -2.1470492
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 74 x ${x0}
|
|
set atom 74 x 7.09398345032379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 74 y ${y0}
|
|
set atom 74 y 6.52802731529703
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6009229858571
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.18416120517581
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.6111590226346
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.22944378364413
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1120 -2.9871562 -2.1492353 -2.1470492
|
|
1121 -2.9871562 -2.1492353 -2.1522176
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.15221758842999
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 304
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16308992821724
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.28462620891627
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.08304459769279
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.3205754152685
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1121 -2.9871562 -2.1522176 -2.1522176
|
|
1122 -2.9871562 -2.1522176 -2.1303556
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 98 x ${x0}
|
|
set atom 98 x 9.16308992821724
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 98 y ${y0}
|
|
set atom 98 y 8.28462620891627
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.94261277555763
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.85001909705498
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1122 -2.9871562 -2.1522176 -2.1303556
|
|
1123 -2.9871562 -2.1522176 -2.1368985
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.33299971897813
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.87642453095979
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.28497786600801
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.82430138967103
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1123 -2.9871562 -2.1522176 -2.1368985
|
|
1124 -2.9871562 -2.1522176 -2.1175093
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.33299971897813
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.87642453095979
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6111590226346
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.22944378364413
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.5702605326825
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.13415164459079
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1124 -2.9871562 -2.1522176 -2.1175093
|
|
1125 -2.9871562 -2.1522176 -2.1309765
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.6111590226346
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.22944378364413
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.496001632610225
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.70756001445154
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1125 -2.9871562 -2.1522176 -2.1309765
|
|
1126 -2.9871562 -2.1522176 -2.1248685
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55511315026705
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.1494782041344
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.5157556430382
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.18696020353168
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1126 -2.9871562 -2.1522176 -2.1248685
|
|
1127 -2.9871562 -2.1522176 -2.165775
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.16577499382645
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 305
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16654193121941
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.51635446087352
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.21994257885964
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.46503917709819
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1127 -2.9871562 -2.165775 -2.165775
|
|
1128 -2.9871562 -2.165775 -2.1153335
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.16654193121941
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.51635446087352
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.67167732913923
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85737189027169
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.68082190950346
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.79840850802758
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1128 -2.9871562 -2.165775 -2.1153335
|
|
1129 -2.9871562 -2.165775 -2.1515914
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.67167732913923
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85737189027169
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.47326849539052
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.43898451652789
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1129 -2.9871562 -2.165775 -2.1515914
|
|
1130 -2.9871562 -2.165775 -2.1646
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.15410325844937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75003771348131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.12513141949826
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.67246260209215
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1130 -2.9871562 -2.165775 -2.1646
|
|
1131 -2.9871562 -2.165775 -2.1594605
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.15410325844937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.75003771348131
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.87415899872123
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.89377870532372
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1131 -2.9871562 -2.165775 -2.1594605
|
|
1132 -2.9871562 -2.165775 -2.1590435
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.57091288963223
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.78090056939256
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1132 -2.9871562 -2.165775 -2.1590435
|
|
1133 -2.9871562 -2.165775 -2.0942328
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.22496320644723
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.76362574858796
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1133 -2.9871562 -2.165775 -2.0942328
|
|
1134 -2.9871562 -2.165775 -2.1610511
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.67673475622912
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.63834870213433
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1134 -2.9871562 -2.165775 -2.1610511
|
|
1135 -2.9871562 -2.165775 -2.1569299
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.08689599949867
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.81755102032586
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.14854123312981
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.91530180329247
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1135 -2.9871562 -2.165775 -2.1569299
|
|
1136 -2.9871562 -2.165775 -2.1391762
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.08689599949867
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.81755102032586
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.93586747366935
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.897689135778275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.87980985362083
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.854127057302323
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1136 -2.9871562 -2.165775 -2.1391762
|
|
1137 -2.9871562 -2.165775 -2.1557944
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.93586747366935
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.897689135778275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.42834627150613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.4691439980765
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.46373228549081
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.43826093619067
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1137 -2.9871562 -2.165775 -2.1557944
|
|
1138 -2.9871562 -2.165775 -2.1583566
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.42834627150613
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.4691439980765
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.570630665222075
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.909747691858138
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.599176140228178
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.960370536554183
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1138 -2.9871562 -2.165775 -2.1583566
|
|
1139 -2.9871562 -2.165775 -2.1615325
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.570630665222075
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.909747691858138
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19670169114628
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45894124832415
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.20964491128483
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.4096286090877
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1139 -2.9871562 -2.165775 -2.1615325
|
|
1140 -2.9871562 -2.165775 -2.1662079
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.16620786766263
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 306
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4157506708166
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.43439372316829
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.3476545099279
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.42597442404262
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1140 -2.9871562 -2.1662079 -2.1662079
|
|
1141 -2.9871562 -2.1662079 -2.1570415
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4157506708166
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.43439372316829
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.07315314093276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61574550026819
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.11453926840468
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.61826166266367
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1141 -2.9871562 -2.1662079 -2.1570415
|
|
1142 -2.9871562 -2.1662079 -2.1567147
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.07315314093276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.61574550026819
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19226642608205
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.99900682351654
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.28276985644857
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 2.09438709399765
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1142 -2.9871562 -2.1662079 -2.1567147
|
|
1143 -2.9871562 -2.1662079 -2.1205509
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.19226642608205
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.99900682351654
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.69766905506086
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.62787096852227
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1143 -2.9871562 -2.1662079 -2.1205509
|
|
1144 -2.9871562 -2.1662079 -2.161517
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.38857291776907
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y -0.0451780676841736
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1144 -2.9871562 -2.1662079 -2.161517
|
|
1145 -2.9871562 -2.1662079 -2.1172882
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.11236243842937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.24853718198832
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.04289104341365
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.17687092937525
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1145 -2.9871562 -2.1662079 -2.1172882
|
|
1146 -2.9871562 -2.1662079 -2.1097908
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.11236243842937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.24853718198832
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 0.105302798748035
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.30429138269686
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1146 -2.9871562 -2.1662079 -2.1097908
|
|
1147 -2.9871562 -2.1662079 -2.1561806
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.73339517314864
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.40177918590603
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.66408509214354
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.48223007835445
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1147 -2.9871562 -2.1662079 -2.1561806
|
|
1148 -2.9871562 -2.1662079 -2.1576966
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.73339517314864
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.40177918590603
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.39688163200285
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.55267873947816
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1148 -2.9871562 -2.1662079 -2.1576966
|
|
1149 -2.9871562 -2.1662079 -2.1665774
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.1665774210028
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 307
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.69972850839224
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49726980463495
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.654104717174436
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.49111358658304
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1149 -2.9871562 -2.1665774 -2.1665774
|
|
1150 -2.9871562 -2.1665774 -2.1703215
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.17032154223415
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 308
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9899615760564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.5907792245762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 6.00822756249897
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.53190805071756
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1150 -2.9871562 -2.1703215 -2.1703215
|
|
1151 -2.9871562 -2.1703215 -2.1347581
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.9899615760564
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.5907792245762
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.72356691518252
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.4188692244556
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1151 -2.9871562 -2.1703215 -2.1347581
|
|
1152 -2.9871562 -2.1703215 -2.1677689
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.08689599949867
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.81755102032586
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.00002467352897
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.7307886039631
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1152 -2.9871562 -2.1703215 -2.1677689
|
|
1153 -2.9871562 -2.1703215 -2.1138879
|
|
Loop time of 8.4877e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
1177.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.08689599949867
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.81755102032586
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.28626711129705
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y -0.0586591124534511
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1153 -2.9871562 -2.1703215 -2.1138879
|
|
1154 -2.9871562 -2.1703215 -2.1594252
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49823891638834
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73309955163132
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.47828716754038
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.67844161553513
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1154 -2.9871562 -2.1703215 -2.1594252
|
|
1155 -2.9871562 -2.1703215 -2.1534389
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.49823891638834
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.73309955163132
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.89968223531238
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.886041899431079
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.85675258595935
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.888840575921863
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1155 -2.9871562 -2.1703215 -2.1534389
|
|
1156 -2.9871562 -2.1703215 -2.1725121
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.17251207266726
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 309
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54407576480333
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.66106940074097
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.55007757106248
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.6280117825998
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1156 -2.9871562 -2.1725121 -2.1725121
|
|
1157 -2.9871562 -2.1725121 -2.1702938
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54407576480333
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.66106940074097
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.66311051726122
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.84872870417932
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.58530928969164
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.75449854108194
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1157 -2.9871562 -2.1725121 -2.1702938
|
|
1158 -2.9871562 -2.1725121 -2.1755075
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.17550751185153
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 310
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.17886902729378
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.76391618630952
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1158 -2.9871562 -2.1755075 -2.1755075
|
|
1159 -2.9871562 -2.1755075 -2.142306
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.44764589826193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32563534893091
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.545979900756742
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.34371250785883
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1159 -2.9871562 -2.1755075 -2.142306
|
|
1160 -2.9871562 -2.1755075 -2.1701465
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.44764589826193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.32563534893091
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.89360781310894
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.970815511453479
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1160 -2.9871562 -2.1755075 -2.1701465
|
|
1161 -2.9871562 -2.1755075 -2.1752032
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.17520320560261
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 311
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49823891638834
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73309955163132
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.58669563054163
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.75819195075165
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1161 -2.9871562 -2.1752032 -2.1752032
|
|
1162 -2.9871562 -2.1752032 -2.1606636
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.49823891638834
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.73309955163132
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77716802000341
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.29469001211223
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.85146122812566
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.31532715477046
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1162 -2.9871562 -2.1752032 -2.1606636
|
|
1163 -2.9871562 -2.1752032 -2.1822669
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.18226691609051
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 312
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.44194593269597
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.50417813387179
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1163 -2.9871562 -2.1822669 -2.1822669
|
|
1164 -2.9871562 -2.1822669 -2.175832
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89080204048797
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.962413962591011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.8989058760707
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.992066200483162
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1164 -2.9871562 -2.1822669 -2.175832
|
|
1165 -2.9871562 -2.1822669 -2.1772621
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89080204048797
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.962413962591011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.76206280509119
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61360334509775
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.8253456644166
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.53965295905039
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1165 -2.9871562 -2.1822669 -2.1772621
|
|
1166 -2.9871562 -2.1822669 -2.166644
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.76206280509119
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.61360334509775
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.654104717174436
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49111358658304
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.602324505248929
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.48414600626459
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1166 -2.9871562 -2.1822669 -2.166644
|
|
1167 -2.9871562 -2.1822669 -2.1624125
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.654104717174436
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.49111358658304
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1148146752378
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54698911065027
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.0763516906759
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.53816328400537
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1167 -2.9871562 -2.1822669 -2.1624125
|
|
1168 -2.9871562 -2.1822669 -2.1749248
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.1148146752378
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.54698911065027
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31064851680662
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.91864991567201
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.21164707342054
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.8427583255536
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1168 -2.9871562 -2.1822669 -2.1749248
|
|
1169 -2.9871562 -2.1822669 -2.0541052
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31064851680662
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.91864991567201
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1148146752378
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54698911065027
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.2142434600851
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.50316708439752
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1169 -2.9871562 -2.1822669 -2.0541052
|
|
1170 -2.9871562 -2.1822669 -2.1695054
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.1148146752378
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.54698911065027
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.00726719538078
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00341384410857337
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.07584694067344
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 0.00976005792616981
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1170 -2.9871562 -2.1822669 -2.1695054
|
|
1171 -2.9871562 -2.1822669 -2.190803
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.19080301621031
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 313
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.631556172767543
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.8337506887565
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1171 -2.9871562 -2.190803 -2.190803
|
|
1172 -2.9871562 -2.190803 -2.1696095
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11815181096249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44427507248187
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.20192232449704
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.46502292480731
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1172 -2.9871562 -2.190803 -2.1696095
|
|
1173 -2.9871562 -2.190803 -2.1623233
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.11815181096249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.44427507248187
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.31488733370514
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0164698362350535
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.34552183230133
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 0.112367868423469
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1173 -2.9871562 -2.190803 -2.1623233
|
|
1174 -2.9871562 -2.190803 -2.1740217
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.31488733370514
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.0164698362350535
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.36479252655717
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.37975311603808
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.38815976460191
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.34372957077288
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1174 -2.9871562 -2.190803 -2.1740217
|
|
1175 -2.9871562 -2.190803 -2.1691292
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.36479252655717
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.37975311603808
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.58530928969164
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75449854108194
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.56724593519945
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.68372769328455
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1175 -2.9871562 -2.190803 -2.1691292
|
|
1176 -2.9871562 -2.190803 -2.1641552
|
|
Loop time of 7.98702e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.58530928969164
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.75449854108194
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.81264709193698
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.86744134398797
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1176 -2.9871562 -2.190803 -2.1641552
|
|
1177 -2.9871562 -2.190803 -2.1181632
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.987933591205408
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5415678853293
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 0.912841990787317
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.49567404930788
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1177 -2.9871562 -2.190803 -2.1181632
|
|
1178 -2.9871562 -2.190803 -2.1626279
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 0.987933591205408
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.5415678853293
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.29979468662949
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68506254716051
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.3912913926384
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.66139539046419
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1178 -2.9871562 -2.190803 -2.1626279
|
|
1179 -2.9871562 -2.190803 -2.1739042
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.29979468662949
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.68506254716051
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.70009867151213
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.76263666504785
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1179 -2.9871562 -2.190803 -2.1739042
|
|
1180 -2.9871562 -2.190803 -2.1553483
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.58530928969164
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75449854108194
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.50656530737658
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.78213430615762
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1180 -2.9871562 -2.190803 -2.1553483
|
|
1181 -2.9871562 -2.190803 -2.1656613
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.58530928969164
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.75449854108194
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31064851680662
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.91864991567201
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.22675153413679
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.97428019425935
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1181 -2.9871562 -2.190803 -2.1656613
|
|
1182 -2.9871562 -2.190803 -2.1049158
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31064851680662
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.91864991567201
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0739950656890791
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.67012049718035
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 0.112804532051079
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.63683203024996
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1182 -2.9871562 -2.190803 -2.1049158
|
|
1183 -2.9871562 -2.190803 -2.175116
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 0.0739950656890791
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.67012049718035
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.08689599949867
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.81755102032586
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 8.99956400115043
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.91183400505944
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1183 -2.9871562 -2.190803 -2.175116
|
|
1184 -2.9871562 -2.190803 -2.0565012
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.08689599949867
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.81755102032586
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.44639998514425
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0933499455451965
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1184 -2.9871562 -2.190803 -2.0565012
|
|
1185 -2.9871562 -2.190803 -2.1816823
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.33299971897813
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.87642453095979
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.37364662964555
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.90598655126161
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1185 -2.9871562 -2.190803 -2.1816823
|
|
1186 -2.9871562 -2.190803 -2.1780907
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.33299971897813
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.87642453095979
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.37491369961817
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.49044490185045
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.45546932934839
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.46753717985414
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1186 -2.9871562 -2.190803 -2.1780907
|
|
1187 -2.9871562 -2.190803 -2.1984487
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.19844868169189
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 314
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.302839982893
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.902523060548633
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.3395722869892
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.949974997747272
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1187 -2.9871562 -2.1984487 -2.1984487
|
|
1188 -2.9871562 -2.1984487 -2.1865853
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.302839982893
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.902523060548633
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16654193121941
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.51635446087352
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.15111655909569
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.52915453449718
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1188 -2.9871562 -2.1984487 -2.1865853
|
|
1189 -2.9871562 -2.1984487 -2.2000649
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.20006491638399
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 315
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.24694568315411
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.53342558470034
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1189 -2.9871562 -2.2000649 -2.2000649
|
|
1190 -2.9871562 -2.2000649 -2.0642401
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.86377175688087
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.979123874414294
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.80188562511741
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.909176393258899
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1190 -2.9871562 -2.2000649 -2.0642401
|
|
1191 -2.9871562 -2.2000649 -2.2053168
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.20531678088674
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 316
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.48253180264112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83061694285935
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.4705833124983
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.90757302424973
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1191 -2.9871562 -2.2053168 -2.2053168
|
|
1192 -2.9871562 -2.2053168 -2.164935
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.48253180264112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.83061694285935
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.85675258595935
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.888840575921863
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.93171240050784
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.816528971898883
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1192 -2.9871562 -2.2053168 -2.164935
|
|
1193 -2.9871562 -2.2053168 -2.1536106
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.85675258595935
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.888840575921863
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.79539506910918
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.31491797294879
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1193 -2.9871562 -2.2053168 -2.1536106
|
|
1194 -2.9871562 -2.2053168 -2.2096759
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.20967590758971
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 317
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54351456640837
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68936000628603
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.45224042414305
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.76627267165316
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1194 -2.9871562 -2.2096759 -2.2096759
|
|
1195 -2.9871562 -2.2096759 -2.1614827
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54351456640837
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.68936000628603
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.31488733370514
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0164698362350535
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.35656082709045
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 0.10943429470063
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1195 -2.9871562 -2.2096759 -2.1614827
|
|
1196 -2.9871562 -2.2096759 -2.1445307
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.31488733370514
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.0164698362350535
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.71182399312144
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.11174833368096
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.7561781100381
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.17933736633095
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1196 -2.9871562 -2.2096759 -2.1445307
|
|
1197 -2.9871562 -2.2096759 -2.1477036
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.71182399312144
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.11174833368096
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.87741336464225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.4556893421792
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.86141483425437
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.52078018919458
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1197 -2.9871562 -2.2096759 -2.1477036
|
|
1198 -2.9871562 -2.2096759 -2.2010059
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.87741336464225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.4556893421792
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1148146752378
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54698911065027
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.0419092301389
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.59138042086527
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1198 -2.9871562 -2.2096759 -2.2010059
|
|
1199 -2.9871562 -2.2096759 -2.19612
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.1148146752378
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.54698911065027
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.73339517314864
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.40177918590603
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1199 -2.9871562 -2.2096759 -2.19612
|
|
1200 -2.9871562 -2.2096759 -2.2106296
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.21062956346136
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 318
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.83145104844999
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.60614227408334
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1200 -2.9871562 -2.2106296 -2.2106296
|
|
1201 -2.9871562 -2.2106296 -2.1555903
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80623258868343
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50073292986383
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.75035911122448
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.55652973190774
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1201 -2.9871562 -2.2106296 -2.1555903
|
|
1202 -2.9871562 -2.2106296 -2.190058
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.80623258868343
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.50073292986383
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90265085656634
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.60202899710169
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.96878697831622
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.53832680717936
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1202 -2.9871562 -2.2106296 -2.190058
|
|
1203 -2.9871562 -2.2106296 -2.221077
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.22107699955379
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 319
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80623258868343
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50073292986383
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.79372576991207
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.40643674866189
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1203 -2.9871562 -2.221077 -2.221077
|
|
1204 -2.9871562 -2.221077 -2.1824982
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.80623258868343
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.50073292986383
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.31808795690099
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.6091846699019
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.27674256324331
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.69314532225328
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1204 -2.9871562 -2.221077 -2.1824982
|
|
1205 -2.9871562 -2.221077 -2.1761736
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.31808795690099
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.6091846699019
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11815181096249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44427507248187
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.17432607730084
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.40014324512744
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1205 -2.9871562 -2.221077 -2.1761736
|
|
1206 -2.9871562 -2.221077 -2.2091438
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.11815181096249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.44427507248187
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.12744101880885
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56631985441675
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.09524523614741
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.66529742018213
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1206 -2.9871562 -2.221077 -2.2091438
|
|
1207 -2.9871562 -2.221077 -2.1813349
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.12744101880885
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.56631985441675
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.13920235077249
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.50778686132693
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1207 -2.9871562 -2.221077 -2.1813349
|
|
1208 -2.9871562 -2.221077 -2.208512
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.570630665222075
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.909747691858138
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.502702804008391
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.906130023706282
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1208 -2.9871562 -2.221077 -2.208512
|
|
1209 -2.9871562 -2.221077 -2.1984798
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.570630665222075
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.909747691858138
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.76206280509119
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61360334509775
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1209 -2.9871562 -2.221077 -2.1984798
|
|
1210 -2.9871562 -2.221077 -2.2283724
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.22837236137058
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 320
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.25474564472543
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.51284643736148
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1210 -2.9871562 -2.2283724 -2.2283724
|
|
1211 -2.9871562 -2.2283724 -2.1922098
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.302839982893
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.902523060548633
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.3461343888302
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.92704143117699
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1211 -2.9871562 -2.2283724 -2.1922098
|
|
1212 -2.9871562 -2.2283724 -2.213443
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.302839982893
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.902523060548633
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.25556523561039
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.67408250136507
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1212 -2.9871562 -2.2283724 -2.213443
|
|
1213 -2.9871562 -2.2283724 -2.2212972
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.93181231616832
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.882427306878894
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1213 -2.9871562 -2.2283724 -2.2212972
|
|
1214 -2.9871562 -2.2283724 -2.2222423
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.03611046670772
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.66520280810693
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 7.95175537465908
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.62004034491876
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1214 -2.9871562 -2.2283724 -2.2222423
|
|
1215 -2.9871562 -2.2283724 -2.1973477
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.03611046670772
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.66520280810693
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.65366426586886
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.31177349008617
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1215 -2.9871562 -2.2283724 -2.1973477
|
|
1216 -2.9871562 -2.2283724 -2.2154126
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.67167732913923
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85737189027169
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.75099048812818
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.79699876281121
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1216 -2.9871562 -2.2283724 -2.2154126
|
|
1217 -2.9871562 -2.2283724 -2.1817044
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.67167732913923
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85737189027169
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4157506708166
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.43439372316829
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.4257452134153
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.33482057587138
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1217 -2.9871562 -2.2283724 -2.1817044
|
|
1218 -2.9871562 -2.2283724 -2.159948
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4157506708166
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.43439372316829
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.34006394544508
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.55278112833696
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1218 -2.9871562 -2.2283724 -2.159948
|
|
1219 -2.9871562 -2.2283724 -2.2132233
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.51190109092961
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.64376431648928
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.54070384342442
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.62746680920321
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1219 -2.9871562 -2.2283724 -2.2132233
|
|
1220 -2.9871562 -2.2283724 -2.2324641
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.23246413475692
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 321
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.36479252655717
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.37975311603808
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.36001088698121
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.45248247709536
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1220 -2.9871562 -2.2324641 -2.2324641
|
|
1221 -2.9871562 -2.2324641 -2.2246301
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.36479252655717
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.37975311603808
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.71182399312144
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.11174833368096
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.65691963950282
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.01446969102654
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1221 -2.9871562 -2.2324641 -2.2246301
|
|
1222 -2.9871562 -2.2324641 -2.2358475
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2436.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.23584753929906
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 322
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.96819095888778
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85498608323434
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.94860477724716
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.90535217496255
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1222 -2.9871562 -2.2358475 -2.2358475
|
|
1223 -2.9871562 -2.2358475 -2.2100285
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.96819095888778
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.85498608323434
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.81420859614496
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.69690801257059
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1223 -2.9871562 -2.2358475 -2.2100285
|
|
1224 -2.9871562 -2.2358475 -2.2275377
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.87741336464225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.4556893421792
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.8661227667266
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.38212358490457
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1224 -2.9871562 -2.2358475 -2.2275377
|
|
1225 -2.9871562 -2.2358475 -2.2179744
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.87741336464225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.4556893421792
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11815181096249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44427507248187
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.03605349381619
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.40198042717242
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1225 -2.9871562 -2.2358475 -2.2179744
|
|
1226 -2.9871562 -2.2358475 -2.220358
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.11815181096249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.44427507248187
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.85146122812566
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31532715477046
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.81688043712911
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.38843538679179
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1226 -2.9871562 -2.2358475 -2.220358
|
|
1227 -2.9871562 -2.2358475 -2.2557561
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.25575614491694
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 323
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18878640571939
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5354710811873
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1227 -2.9871562 -2.2557561 -2.2557561
|
|
1228 -2.9871562 -2.2557561 -2.2559413
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.25594125683808
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 324
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.70415016293307
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.44770802177486
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1228 -2.9871562 -2.2559413 -2.2559413
|
|
1229 -2.9871562 -2.2559413 -2.2209577
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.22262982526685
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.47078178253436
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1229 -2.9871562 -2.2559413 -2.2209577
|
|
1230 -2.9871562 -2.2559413 -2.1343966
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.68844104885836
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.64276124590798
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1230 -2.9871562 -2.2559413 -2.1343966
|
|
1231 -2.9871562 -2.2559413 -2.2472425
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.33299971897813
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.87642453095979
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.28738315184327
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.92619390866823
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1231 -2.9871562 -2.2559413 -2.2472425
|
|
1232 -2.9871562 -2.2559413 -2.2581602
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.2581601871335
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 325
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.27958897987711
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.48568785135942
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1232 -2.9871562 -2.2581602 -2.2581602
|
|
1233 -2.9871562 -2.2581602 -2.2189432
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.87586530406467
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.79271024438241
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1233 -2.9871562 -2.2581602 -2.2189432
|
|
1234 -2.9871562 -2.2581602 -2.2567729
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.51134479203646
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.72523403113084
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1234 -2.9871562 -2.2581602 -2.2567729
|
|
1235 -2.9871562 -2.2581602 -2.2170226
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.31488733370514
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0164698362350535
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.22231224854202
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y -0.0545361280441213
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1235 -2.9871562 -2.2581602 -2.2170226
|
|
1236 -2.9871562 -2.2581602 -2.2602417
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.26024174237713
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 326
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.56475793281024
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.31500361290241
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1236 -2.9871562 -2.2602417 -2.2602417
|
|
1237 -2.9871562 -2.2602417 -2.1419089
|
|
Loop time of 4.22001e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2369.7% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.96819095888778
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85498608323434
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.99741536656066
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.91690255376199
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1237 -2.9871562 -2.2602417 -2.1419089
|
|
1238 -2.9871562 -2.2602417 -2.2357591
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.96819095888778
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.85498608323434
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.42834627150613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.4691439980765
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.41675959347802
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.38491784279543
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1238 -2.9871562 -2.2602417 -2.2357591
|
|
1239 -2.9871562 -2.2602417 -2.1916454
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.42834627150613
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.4691439980765
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9899615760564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.5907792245762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.97210016210071
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.56270364874765
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1239 -2.9871562 -2.2602417 -2.1916454
|
|
1240 -2.9871562 -2.2602417 -2.2481044
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.9899615760564
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.5907792245762
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.09398345032379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52802731529703
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 7.17512662687942
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.56038860813608
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1240 -2.9871562 -2.2602417 -2.2481044
|
|
1241 -2.9871562 -2.2602417 -2.2080927
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 74 x ${x0}
|
|
set atom 74 x 7.09398345032379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 74 y ${y0}
|
|
set atom 74 y 6.52802731529703
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.67167732913923
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85737189027169
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.73375411231947
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.86374088498452
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1241 -2.9871562 -2.2602417 -2.2080927
|
|
1242 -2.9871562 -2.2602417 -2.2510678
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.67167732913923
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85737189027169
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.85786454001552
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82388043376306
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1242 -2.9871562 -2.2602417 -2.2510678
|
|
1243 -2.9871562 -2.2602417 -2.2641393
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.26413933369353
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 327
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.18212960719624
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.76855502886903
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1243 -2.9871562 -2.2641393 -2.2641393
|
|
1244 -2.9871562 -2.2641393 -2.2516014
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.5284035909154
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.62692680710717
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1244 -2.9871562 -2.2641393 -2.2516014
|
|
1245 -2.9871562 -2.2641393 -2.2390223
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.86332031130134
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.87644312354424
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1245 -2.9871562 -2.2641393 -2.2390223
|
|
1246 -2.9871562 -2.2641393 -2.2627684
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.22231224854202
|
|
variable y0 equal ${yi}
|
|
variable y0 equal -0.0545361280441213
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.19449908812256
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y -0.136451959609978
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1246 -2.9871562 -2.2641393 -2.2627684
|
|
1247 -2.9871562 -2.2641393 -2.2220546
|
|
Loop time of 7.98702e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.22231224854202
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y -0.0545361280441213
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.48253180264112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83061694285935
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.45257457970258
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.92471433065003
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1247 -2.9871562 -2.2641393 -2.2220546
|
|
1248 -2.9871562 -2.2641393 -2.1917339
|
|
Loop time of 7.89165e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.48253180264112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.83061694285935
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.70410596330595
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.7235132967846
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1248 -2.9871562 -2.2641393 -2.1917339
|
|
1249 -2.9871562 -2.2641393 -2.2516295
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1610254410764
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.2609955064207
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1230198387166
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.20946265377101
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1249 -2.9871562 -2.2641393 -2.2516295
|
|
1250 -2.9871562 -2.2641393 -2.2195672
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1610254410764
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.2609955064207
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.84723316390506
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.7901114818702
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1250 -2.9871562 -2.2641393 -2.2195672
|
|
1251 -2.9871562 -2.2641393 -2.2499573
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.97344384788372
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.881362481820911
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1251 -2.9871562 -2.2641393 -2.2499573
|
|
1252 -2.9871562 -2.2641393 -2.2529527
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.56329734165441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.72885418696535
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.46856366235982
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.79739284081591
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1252 -2.9871562 -2.2641393 -2.2529527
|
|
1253 -2.9871562 -2.2641393 -2.2018749
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.56329734165441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.72885418696535
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.16117138623755
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 0.0532149553299046
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1253 -2.9871562 -2.2641393 -2.2018749
|
|
1254 -2.9871562 -2.2641393 -2.2607188
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.42834627150613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.4691439980765
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.42781027077752
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.37894008104998
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1254 -2.9871562 -2.2641393 -2.2607188
|
|
1255 -2.9871562 -2.2641393 -2.1949611
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.42834627150613
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.4691439980765
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71264111001922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37165092147884
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.79288068016006
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.41447931446132
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1255 -2.9871562 -2.2641393 -2.1949611
|
|
1256 -2.9871562 -2.2641393 -2.2486792
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.03611046670772
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.66520280810693
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.12319112418987
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.56672639819482
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1256 -2.9871562 -2.2641393 -2.2486792
|
|
1257 -2.9871562 -2.2641393 -2.0638579
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.03611046670772
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.66520280810693
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.30656300305444
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 0.0413601040840185
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1257 -2.9871562 -2.2641393 -2.0638579
|
|
1258 -2.9871562 -2.2641393 -2.2329803
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4157506708166
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.43439372316829
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.4462064150831
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.52069752947322
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1258 -2.9871562 -2.2641393 -2.2329803
|
|
1259 -2.9871562 -2.2641393 -2.2259028
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4157506708166
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.43439372316829
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.07315314093276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61574550026819
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.01434378901168
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.64195888394281
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1259 -2.9871562 -2.2641393 -2.2259028
|
|
1260 -2.9871562 -2.2641393 -2.2627331
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.07315314093276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.61574550026819
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.49514547467013
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.74509135836526
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1260 -2.9871562 -2.2641393 -2.2627331
|
|
1261 -2.9871562 -2.2641393 -2.2304731
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.24681302944528
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.64284211342531
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1261 -2.9871562 -2.2641393 -2.2304731
|
|
1262 -2.9871562 -2.2641393 -2.2499629
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.44702336310464
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 0.0539503574371374
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1262 -2.9871562 -2.2641393 -2.2499629
|
|
1263 -2.9871562 -2.2641393 -2.2564851
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.28738315184327
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92619390866823
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.26792713482591
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 2.01969408176012
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1263 -2.9871562 -2.2641393 -2.2564851
|
|
1264 -2.9871562 -2.2641393 -2.2371548
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.28738315184327
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.92619390866823
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16308992821724
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.28462620891627
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.24388344008476
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.37938709177073
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1264 -2.9871562 -2.2641393 -2.2371548
|
|
1265 -2.9871562 -2.2641393 -2.2342051
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 98 x ${x0}
|
|
set atom 98 x 9.16308992821724
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 98 y ${y0}
|
|
set atom 98 y 8.28462620891627
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4157506708166
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.43439372316829
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.4859660152456
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.38132144943706
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1265 -2.9871562 -2.2641393 -2.2342051
|
|
1266 -2.9871562 -2.2641393 -2.2041796
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4157506708166
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.43439372316829
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9899615760564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.5907792245762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 6.004888450694
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.58078075999185
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1266 -2.9871562 -2.2641393 -2.2041796
|
|
1267 -2.9871562 -2.2641393 -2.2604667
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.9899615760564
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.5907792245762
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.87421489356853
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.97682250331673
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1267 -2.9871562 -2.2641393 -2.2604667
|
|
1268 -2.9871562 -2.2641393 -2.2588769
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.44764589826193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32563534893091
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.353593810001279
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.35459135688837
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1268 -2.9871562 -2.2641393 -2.2588769
|
|
1269 -2.9871562 -2.2641393 -2.22389
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.44764589826193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.32563534893091
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.12744101880885
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56631985441675
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.12733483909465
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.48814352289667
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1269 -2.9871562 -2.2641393 -2.22389
|
|
1270 -2.9871562 -2.2641393 -2.2332934
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.12744101880885
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.56631985441675
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.67167732913923
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85737189027169
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.69710961778593
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.90977098914483
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1270 -2.9871562 -2.2641393 -2.2332934
|
|
1271 -2.9871562 -2.2641393 -2.2536615
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.67167732913923
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85737189027169
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.22231224854202
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.25151246297687
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.24272296507568
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 9.33166872966618
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1271 -2.9871562 -2.2641393 -2.2536615
|
|
1272 -2.9871562 -2.2641393 -2.2717369
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.27173693607433
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 328
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.463221640983487
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61717816943094
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.555552907386685
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.67760973328516
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1272 -2.9871562 -2.2717369 -2.2717369
|
|
1273 -2.9871562 -2.2717369 -2.2535963
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 42 x ${x0}
|
|
set atom 42 x 0.463221640983487
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 42 y ${y0}
|
|
set atom 42 y 4.61717816943094
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.65546179293273
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.35153057899738
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1273 -2.9871562 -2.2717369 -2.2535963
|
|
1274 -2.9871562 -2.2717369 -2.2611035
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.29113070725958
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 0.079921960830698
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1274 -2.9871562 -2.2717369 -2.2611035
|
|
1275 -2.9871562 -2.2717369 -2.239209
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.654104717174436
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49111358658304
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.668957848945524
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.54954484240045
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1275 -2.9871562 -2.2717369 -2.239209
|
|
1276 -2.9871562 -2.2717369 -2.2709818
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.654104717174436
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.49111358658304
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.58530928969164
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75449854108194
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.60449333071489
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.72373769255975
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1276 -2.9871562 -2.2717369 -2.2709818
|
|
1277 -2.9871562 -2.2717369 -2.2673763
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.58530928969164
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.75449854108194
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.09398345032379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52802731529703
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 7.16015227118179
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.57964161173334
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1277 -2.9871562 -2.2717369 -2.2673763
|
|
1278 -2.9871562 -2.2717369 -2.2223975
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 74 x ${x0}
|
|
set atom 74 x 7.09398345032379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 74 y ${y0}
|
|
set atom 74 y 6.52802731529703
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.81688043712911
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38843538679179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.84117488502797
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.43593072809275
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1278 -2.9871562 -2.2717369 -2.2223975
|
|
1279 -2.9871562 -2.2717369 -2.266731
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.81688043712911
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38843538679179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.89878665724878
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.71860878819391
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1279 -2.9871562 -2.2717369 -2.266731
|
|
1280 -2.9871562 -2.2717369 -2.2357622
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11815181096249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44427507248187
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.15799492915326
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.40699431028628
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1280 -2.9871562 -2.2717369 -2.2357622
|
|
1281 -2.9871562 -2.2717369 -2.2648321
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.11815181096249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.44427507248187
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.19356538692819
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.60187159722047
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1281 -2.9871562 -2.2717369 -2.2648321
|
|
1282 -2.9871562 -2.2717369 -2.2686995
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.28738315184327
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92619390866823
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.38456106264802
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.93375323197908
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1282 -2.9871562 -2.2717369 -2.2686995
|
|
1283 -2.9871562 -2.2717369 -2.2296709
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.28738315184327
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.92619390866823
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.96819095888778
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85498608323434
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1283 -2.9871562 -2.2717369 -2.2296709
|
|
1284 -2.9871562 -2.2717369 -2.2756356
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.27563563176765
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 329
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19226642608205
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.99900682351654
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.13038978337804
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 2.09338196895187
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1284 -2.9871562 -2.2756356 -2.2756356
|
|
1285 -2.9871562 -2.2756356 -2.1814199
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.19226642608205
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.99900682351654
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.03611046670772
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.66520280810693
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.11225927471019
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.65674114199975
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1285 -2.9871562 -2.2756356 -2.1814199
|
|
1286 -2.9871562 -2.2756356 -2.2440216
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.03611046670772
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.66520280810693
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.76299114743358
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.89569638940194
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1286 -2.9871562 -2.2756356 -2.2440216
|
|
1287 -2.9871562 -2.2756356 -2.2672045
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.98887722451679
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.78271263810494
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1287 -2.9871562 -2.2756356 -2.2672045
|
|
1288 -2.9871562 -2.2756356 -2.2573607
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.41357705671998
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.57711692993838
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1288 -2.9871562 -2.2756356 -2.2573607
|
|
1289 -2.9871562 -2.2756356 -2.2633047
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54407576480333
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.66106940074097
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.62332644620363
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.71625846190583
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1289 -2.9871562 -2.2756356 -2.2633047
|
|
1290 -2.9871562 -2.2756356 -2.2474629
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54407576480333
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.66106940074097
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6111590226346
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.22944378364413
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.6341897566968
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.13043157565921
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1290 -2.9871562 -2.2756356 -2.2474629
|
|
1291 -2.9871562 -2.2756356 -2.251131
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.6111590226346
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.22944378364413
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.31808795690099
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.6091846699019
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.34463325500051
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.68058136646944
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1291 -2.9871562 -2.2756356 -2.251131
|
|
1292 -2.9871562 -2.2756356 -2.237313
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.31808795690099
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.6091846699019
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0669886708259583
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86074338338441
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 0.0228117227554322
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.82412650964326
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1292 -2.9871562 -2.2756356 -2.237313
|
|
1293 -2.9871562 -2.2756356 -2.2822732
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.28227321485435
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 330
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.31808795690099
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.6091846699019
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.2683337902979
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.51339185183244
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1293 -2.9871562 -2.2822732 -2.2822732
|
|
1294 -2.9871562 -2.2822732 -2.2727613
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.31808795690099
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.6091846699019
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.55135737497579
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.42239182319903
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1294 -2.9871562 -2.2822732 -2.2727613
|
|
1295 -2.9871562 -2.2822732 -2.2793412
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.07584694067344
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00976005792616981
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.0109177056919
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 0.0753347158431925
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1295 -2.9871562 -2.2822732 -2.2793412
|
|
1296 -2.9871562 -2.2822732 -2.2641009
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.07584694067344
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 0.00976005792616981
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07343188841992
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85961672446793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.03936474641018
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.84491819522446
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1296 -2.9871562 -2.2822732 -2.2641009
|
|
1297 -2.9871562 -2.2822732 -2.279413
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 7.00102844515487
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.85936198207238
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1297 -2.9871562 -2.2822732 -2.279413
|
|
1298 -2.9871562 -2.2822732 -2.2780604
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.2554411295911
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.86663255664209
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1298 -2.9871562 -2.2822732 -2.2780604
|
|
1299 -2.9871562 -2.2822732 -2.261393
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1148146752378
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54698911065027
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.0769700292608
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.46781528347894
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1299 -2.9871562 -2.2822732 -2.261393
|
|
1300 -2.9871562 -2.2822732 -2.2513418
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.1148146752378
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.54698911065027
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.85657691915027
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.76269737454751
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1300 -2.9871562 -2.2822732 -2.2513418
|
|
1301 -2.9871562 -2.2822732 -2.2658279
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.87741336464225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.4556893421792
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.888635989421
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.38686565891733
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1301 -2.9871562 -2.2822732 -2.2658279
|
|
1302 -2.9871562 -2.2822732 -2.266989
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.87741336464225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.4556893421792
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.15410325844937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75003771348131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.15774170478039
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.6504227356447
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1302 -2.9871562 -2.2822732 -2.266989
|
|
1303 -2.9871562 -2.2822732 -2.274436
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.15410325844937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.75003771348131
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.463221640983487
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61717816943094
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.406589694419766
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.59818894022867
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1303 -2.9871562 -2.2822732 -2.274436
|
|
1304 -2.9871562 -2.2822732 -2.2672822
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 42 x ${x0}
|
|
set atom 42 x 0.463221640983487
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 42 y ${y0}
|
|
set atom 42 y 4.61717816943094
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.64134974360247
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.972303231466143
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.74028330921908
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.938222130048601
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1304 -2.9871562 -2.2822732 -2.2672822
|
|
1305 -2.9871562 -2.2822732 -2.2438255
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.64134974360247
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.972303231466143
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.15623999595205
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 0.0371743679046726
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1305 -2.9871562 -2.2822732 -2.2438255
|
|
1306 -2.9871562 -2.2822732 -2.2792508
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.58530928969164
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75449854108194
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.5379639852025
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.74500366422037
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1306 -2.9871562 -2.2822732 -2.2792508
|
|
1307 -2.9871562 -2.2822732 -2.2683027
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.58530928969164
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.75449854108194
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54351456640837
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68936000628603
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.59699419020292
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.76374191804064
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1307 -2.9871562 -2.2822732 -2.2683027
|
|
1308 -2.9871562 -2.2822732 -2.2643416
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54351456640837
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.68936000628603
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.78488953311874
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49416505829325
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.82492748697235
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.41313125626078
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1308 -2.9871562 -2.2822732 -2.2643416
|
|
1309 -2.9871562 -2.2822732 -2.2453757
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.78488953311874
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.49416505829325
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.65691963950282
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.01446969102654
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.72333437720424
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.06102300475869
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1309 -2.9871562 -2.2822732 -2.2453757
|
|
1310 -2.9871562 -2.2822732 -2.2942274
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.29422744234244
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 331
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.85675258595935
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.888840575921863
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.91721756417743
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.936519785631031
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1310 -2.9871562 -2.2942274 -2.2942274
|
|
1311 -2.9871562 -2.2942274 -2.2862647
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.85675258595935
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.888840575921863
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.13935003916131
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.69000889821183
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1311 -2.9871562 -2.2942274 -2.2862647
|
|
1312 -2.9871562 -2.2942274 -2.2796391
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.08689599949867
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.81755102032586
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.09878719765693
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.90624204033776
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1312 -2.9871562 -2.2942274 -2.2796391
|
|
1313 -2.9871562 -2.2942274 -2.2632256
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.08689599949867
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.81755102032586
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.67167732913923
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85737189027169
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.65343800981474
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.85940663787225
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1313 -2.9871562 -2.2942274 -2.2632256
|
|
1314 -2.9871562 -2.2942274 -2.2948613
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.29486133534463
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 332
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.14353287855493
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.64033788387971
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1314 -2.9871562 -2.2948613 -2.2948613
|
|
1315 -2.9871562 -2.2948613 -2.2635171
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4157506708166
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.43439372316829
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.4508614067098
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.47271387115947
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1315 -2.9871562 -2.2948613 -2.2635171
|
|
1316 -2.9871562 -2.2948613 -2.2756855
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4157506708166
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.43439372316829
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.15111655909569
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52915453449718
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.07085164505989
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.56651134029857
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1316 -2.9871562 -2.2948613 -2.2756855
|
|
1317 -2.9871562 -2.2948613 -2.2504798
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.15111655909569
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.52915453449718
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.515064092079067
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.72008755179742
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1317 -2.9871562 -2.2948613 -2.2504798
|
|
1318 -2.9871562 -2.2948613 -2.2918799
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.11236243842937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.24853718198832
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.06756101249553
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.34520264782008
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1318 -2.9871562 -2.2948613 -2.2918799
|
|
1319 -2.9871562 -2.2948613 -2.2928042
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.11236243842937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.24853718198832
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.03611046670772
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.66520280810693
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.07257722019054
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.58518868657449
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1319 -2.9871562 -2.2948613 -2.2928042
|
|
1320 -2.9871562 -2.2948613 -2.2035118
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.03611046670772
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.66520280810693
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.87336637297756
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.82785153361657
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1320 -2.9871562 -2.2948613 -2.2035118
|
|
1321 -2.9871562 -2.2948613 -2.2834654
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.2378794554731
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.68553432198861
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1321 -2.9871562 -2.2948613 -2.2834654
|
|
1322 -2.9871562 -2.2948613 -2.2854858
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.81688043712911
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38843538679179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.7778526389533
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.34849696077403
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1322 -2.9871562 -2.2948613 -2.2854858
|
|
1323 -2.9871562 -2.2948613 -2.2858028
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.81688043712911
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38843538679179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31064851680662
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.91864991567201
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.25820756355192
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.95044969699449
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1323 -2.9871562 -2.2948613 -2.2858028
|
|
1324 -2.9871562 -2.2948613 -2.2717061
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31064851680662
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.91864991567201
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19226642608205
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.99900682351654
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.14494195937673
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.98286965272491
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1324 -2.9871562 -2.2948613 -2.2717061
|
|
1325 -2.9871562 -2.2948613 -2.2848418
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.19226642608205
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.99900682351654
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.15410325844937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75003771348131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.1726589473074
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.80766061110628
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1325 -2.9871562 -2.2948613 -2.2848418
|
|
1326 -2.9871562 -2.2948613 -2.2760542
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.15410325844937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.75003771348131
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.926390245754054
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.23904097783893
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.984874358970454
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.19249844062656
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1326 -2.9871562 -2.2948613 -2.2760542
|
|
1327 -2.9871562 -2.2948613 -2.2953346
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.29533460197299
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 333
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01762646713897
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.4145590535551
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.0046394733493
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.32571720995006
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1327 -2.9871562 -2.2953346 -2.2953346
|
|
1328 -2.9871562 -2.2953346 -2.2870682
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 7.01762646713897
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.4145590535551
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.23040086666452
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.54572231714921
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1328 -2.9871562 -2.2953346 -2.2870682
|
|
1329 -2.9871562 -2.2953346 -2.2943054
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.13383789697991
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.55631255235934
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1329 -2.9871562 -2.2953346 -2.2943054
|
|
1330 -2.9871562 -2.2953346 -2.2580951
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.984874358970454
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.19249844062656
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.942472997505
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.20325301397174
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1330 -2.9871562 -2.2953346 -2.2580951
|
|
1331 -2.9871562 -2.2953346 -2.2935511
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 3 x ${x0}
|
|
set atom 3 x 0.984874358970454
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 3 y ${y0}
|
|
set atom 3 y 9.19249844062656
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.09398345032379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52802731529703
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 7.14869847574875
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.59937186972132
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1331 -2.9871562 -2.2953346 -2.2935511
|
|
1332 -2.9871562 -2.2953346 -2.2402457
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 74 x ${x0}
|
|
set atom 74 x 7.09398345032379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 74 y ${y0}
|
|
set atom 74 y 6.52802731529703
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.10189970134594
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6733581578152
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.18557254670956
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.6028702294247
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1332 -2.9871562 -2.2953346 -2.2402457
|
|
1333 -2.9871562 -2.2953346 -2.2548114
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.10189970134594
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.6733581578152
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.29481029589387
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.4334490293761
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1333 -2.9871562 -2.2953346 -2.2548114
|
|
1334 -2.9871562 -2.2953346 -2.2465423
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54407576480333
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.66106940074097
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.52757603087846
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.74092700047623
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1334 -2.9871562 -2.2953346 -2.2465423
|
|
1335 -2.9871562 -2.2953346 -2.2887248
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54407576480333
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.66106940074097
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68808116793414
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45315314070217
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.65888813614627
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.3720808459901
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1335 -2.9871562 -2.2953346 -2.2887248
|
|
1336 -2.9871562 -2.2953346 -2.2797678
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68808116793414
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.45315314070217
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.22260708252297
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.36962435570025
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1336 -2.9871562 -2.2953346 -2.2797678
|
|
1337 -2.9871562 -2.2953346 -2.2860316
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.862532317233
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.82836420508721
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1337 -2.9871562 -2.2953346 -2.2860316
|
|
1338 -2.9871562 -2.2953346 -2.2867068
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1148146752378
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54698911065027
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.1174637440702
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.61520494574472
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1338 -2.9871562 -2.2953346 -2.2867068
|
|
1339 -2.9871562 -2.2953346 -2.293689
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.1148146752378
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.54698911065027
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89080204048797
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.962413962591011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.86054152527496
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.928743715989906
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1339 -2.9871562 -2.2953346 -2.293689
|
|
1340 -2.9871562 -2.2953346 -2.292052
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89080204048797
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.962413962591011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.44861375490096
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.64803954308229
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1340 -2.9871562 -2.2953346 -2.292052
|
|
1341 -2.9871562 -2.2953346 -2.2752771
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.07584694067344
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00976005792616981
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.17122870127067
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y -0.0807844519615255
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1341 -2.9871562 -2.2953346 -2.2752771
|
|
1342 -2.9871562 -2.2953346 -2.2818217
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.07584694067344
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 0.00976005792616981
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.93586747366935
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.897689135778275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.92307041604072
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.861539550531235
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1342 -2.9871562 -2.2953346 -2.2818217
|
|
1343 -2.9871562 -2.2953346 -2.2855368
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.93586747366935
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.897689135778275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.96878697831622
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.53832680717936
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.98072066266528
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.56137829557887
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1343 -2.9871562 -2.2953346 -2.2855368
|
|
1344 -2.9871562 -2.2953346 -2.2920898
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.96878697831622
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.53832680717936
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.59160623708193
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.74971814100938
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1344 -2.9871562 -2.2953346 -2.2920898
|
|
1345 -2.9871562 -2.2953346 -2.2612975
|
|
Loop time of 3.79086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.302839982893
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.902523060548633
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.3444101814289
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.871539982068866
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1345 -2.9871562 -2.2953346 -2.2612975
|
|
1346 -2.9871562 -2.2953346 -2.2741451
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.302839982893
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.902523060548633
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.44764589826193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32563534893091
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.413469560542966
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.3198954454809
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1346 -2.9871562 -2.2953346 -2.2741451
|
|
1347 -2.9871562 -2.2953346 -2.2877734
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.44764589826193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.32563534893091
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.81688043712911
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38843538679179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.73077858328161
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.46238026536997
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1347 -2.9871562 -2.2953346 -2.2877734
|
|
1348 -2.9871562 -2.2953346 -2.2654391
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.81688043712911
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38843538679179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.81688043712911
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38843538679179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.81817211746511
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.35664775289592
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1348 -2.9871562 -2.2953346 -2.2654391
|
|
1349 -2.9871562 -2.2953346 -2.2916754
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.81688043712911
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38843538679179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49823891638834
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73309955163132
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.50589700459559
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.63503306670319
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1349 -2.9871562 -2.2953346 -2.2916754
|
|
1350 -2.9871562 -2.2953346 -2.2671004
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.49823891638834
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.73309955163132
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49823891638834
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73309955163132
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.57906069277842
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.82703535123001
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1350 -2.9871562 -2.2953346 -2.2671004
|
|
1351 -2.9871562 -2.2953346 -2.2468861
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.49823891638834
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.73309955163132
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.59844397146474
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.36201099481845
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1351 -2.9871562 -2.2953346 -2.2468861
|
|
1352 -2.9871562 -2.2953346 -2.2631901
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.15111655909569
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52915453449718
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.141684624739
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.59070108667842
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1352 -2.9871562 -2.2953346 -2.2631901
|
|
1353 -2.9871562 -2.2953346 -2.2754957
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.15111655909569
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.52915453449718
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.35099447487909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92307773015564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.26091949462015
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 1.92970127246445
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1353 -2.9871562 -2.2953346 -2.2754957
|
|
1354 -2.9871562 -2.2953346 -2.267102
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.35099447487909
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 1.92307773015564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.570630665222075
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.909747691858138
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.559640582004454
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.938582559335555
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1354 -2.9871562 -2.2953346 -2.267102
|
|
1355 -2.9871562 -2.2953346 -2.2895123
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.570630665222075
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.909747691858138
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.49751656452086
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.49171273653703
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1355 -2.9871562 -2.2953346 -2.2895123
|
|
1356 -2.9871562 -2.2953346 -2.25908
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49348578610842
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.80821938893861
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.50109368720477
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.85763355872697
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1356 -2.9871562 -2.2953346 -2.25908
|
|
1357 -2.9871562 -2.2953346 -2.2795324
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 37 x ${x0}
|
|
set atom 37 x 8.49348578610842
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 37 y ${y0}
|
|
set atom 37 y 1.80821938893861
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.29979468662949
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68506254716051
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.37311956961365
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.73546738190782
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1357 -2.9871562 -2.2953346 -2.2795324
|
|
1358 -2.9871562 -2.2953346 -2.3000699
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.3000699106129
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 334
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68808116793414
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45315314070217
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.67657356142779
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.46560488478176
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1358 -2.9871562 -2.3000699 -2.3000699
|
|
1359 -2.9871562 -2.3000699 -2.3000242
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.30002419961976
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 335
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09958864171057
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75573046180108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.10881058890372
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.66405101987222
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1359 -2.9871562 -2.3000242 -2.3000242
|
|
1360 -2.9871562 -2.3000242 -2.2536364
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.09958864171057
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.75573046180108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.81068161049969
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.80909815999368
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1360 -2.9871562 -2.3000242 -2.2536364
|
|
1361 -2.9871562 -2.3000242 -2.2946385
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.37088978130592
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86757599494523
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.28278066952003
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.96565907380647
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1361 -2.9871562 -2.3000242 -2.2946385
|
|
1362 -2.9871562 -2.3000242 -2.2077304
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 35 x ${x0}
|
|
set atom 35 x 7.37088978130592
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 35 y ${y0}
|
|
set atom 35 y 1.86757599494523
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.12744101880885
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56631985441675
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.1830037414918
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.54814759031763
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1362 -2.9871562 -2.3000242 -2.2077304
|
|
1363 -2.9871562 -2.3000242 -2.2690105
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.12744101880885
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.56631985441675
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01762646713897
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.4145590535551
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 6.99377454796478
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.33024649538097
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1363 -2.9871562 -2.3000242 -2.2690105
|
|
1364 -2.9871562 -2.3000242 -2.2927375
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 7.01762646713897
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.4145590535551
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.3997807749054
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.59105925505359
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1364 -2.9871562 -2.3000242 -2.2927375
|
|
1365 -2.9871562 -2.3000242 -2.287627
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.67657356142779
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46560488478176
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.73513083338519
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.53814416662685
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1365 -2.9871562 -2.3000242 -2.287627
|
|
1366 -2.9871562 -2.3000242 -2.2947541
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.67657356142779
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46560488478176
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9899615760564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.5907792245762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 6.04368883330814
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.6619808828251
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1366 -2.9871562 -2.3000242 -2.2947541
|
|
1367 -2.9871562 -2.3000242 -2.2486274
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.9899615760564
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.5907792245762
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20964491128483
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.4096286090877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.25867109059849
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.33470831241869
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1367 -2.9871562 -2.3000242 -2.2486274
|
|
1368 -2.9871562 -2.3000242 -2.2794964
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.20964491128483
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.4096286090877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.93554923176109
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.77407791587212
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1368 -2.9871562 -2.3000242 -2.2794964
|
|
1369 -2.9871562 -2.3000242 -2.2596362
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54407576480333
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.66106940074097
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.52560963788454
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.70876102013718
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1369 -2.9871562 -2.3000242 -2.2596362
|
|
1370 -2.9871562 -2.3000242 -2.295648
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54407576480333
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.66106940074097
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.43759010870229
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0258335590362549
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1370 -2.9871562 -2.3000242 -2.295648
|
|
1371 -2.9871562 -2.3000242 -2.2970438
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.81292923887205
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.73180116766854
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1371 -2.9871562 -2.3000242 -2.2970438
|
|
1372 -2.9871562 -2.3000242 -2.2838162
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.74989660302286
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.60778792256281
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1372 -2.9871562 -2.3000242 -2.2838162
|
|
1373 -2.9871562 -2.3000242 -2.2889697
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.76993929663784
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.88655667277673
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1373 -2.9871562 -2.3000242 -2.2889697
|
|
1374 -2.9871562 -2.3000242 -2.2961247
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.11236243842937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.24853718198832
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.0769247591386
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.24582147516306
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1374 -2.9871562 -2.3000242 -2.2961247
|
|
1375 -2.9871562 -2.3000242 -2.3014587
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.30145868769799
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 336
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.58530928969164
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75449854108194
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.51563278317232
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.76446560593942
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1375 -2.9871562 -2.3014587 -2.3014587
|
|
1376 -2.9871562 -2.3014587 -2.2809652
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.58530928969164
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.75449854108194
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71264111001922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37165092147884
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.73734647233917
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.41885987438259
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1376 -2.9871562 -2.3014587 -2.2809652
|
|
1377 -2.9871562 -2.3014587 -2.2989242
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0228117227554322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.82412650964326
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 0.00867300033569343
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.75659397027558
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1377 -2.9871562 -2.3014587 -2.2989242
|
|
1378 -2.9871562 -2.3014587 -2.2802437
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 0.0228117227554322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.82412650964326
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.71756481090014
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.38722594108845
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1378 -2.9871562 -2.3014587 -2.2802437
|
|
1379 -2.9871562 -2.3014587 -2.2822409
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.3001845931963
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.66794571442735
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1379 -2.9871562 -2.3014587 -2.2822409
|
|
1380 -2.9871562 -2.3014587 -2.281194
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.14967696110116
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.81221352381837
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1380 -2.9871562 -2.3014587 -2.281194
|
|
1381 -2.9871562 -2.3014587 -2.2964729
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.03611046670772
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.66520280810693
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 7.95910298227169
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.63818027945855
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1381 -2.9871562 -2.3014587 -2.2964729
|
|
1382 -2.9871562 -2.3014587 -2.2806686
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.03611046670772
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.66520280810693
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.302839982893
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.902523060548633
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.2292649034519
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.913150580633014
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1382 -2.9871562 -2.3014587 -2.2806686
|
|
1383 -2.9871562 -2.3014587 -2.3164982
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.31649817267791
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 337
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.26573571602212
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.77390906376969
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1383 -2.9871562 -2.3164982 -2.3164982
|
|
1384 -2.9871562 -2.3164982 -2.2957446
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.54676409799825
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0123356819152832
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1384 -2.9871562 -2.3164982 -2.2957446
|
|
1385 -2.9871562 -2.3164982 -2.3042891
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.96878697831622
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.53832680717936
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.91448788602343
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.57558637396327
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1385 -2.9871562 -2.3164982 -2.3042891
|
|
1386 -2.9871562 -2.3164982 -2.3112206
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.96878697831622
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.53832680717936
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.87741336464225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.4556893421792
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.80220596432029
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.44829917685022
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1386 -2.9871562 -2.3164982 -2.3112206
|
|
1387 -2.9871562 -2.3164982 -2.3011108
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.87741336464225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.4556893421792
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6111590226346
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.22944378364413
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.6703532059842
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.2144169758591
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1387 -2.9871562 -2.3164982 -2.3011108
|
|
1388 -2.9871562 -2.3164982 -2.3128349
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.6111590226346
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.22944378364413
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80623258868343
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50073292986383
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.76491075078136
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.496090705552
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1388 -2.9871562 -2.3164982 -2.3128349
|
|
1389 -2.9871562 -2.3164982 -2.3035526
|
|
Loop time of 4.19617e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2383.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.80623258868343
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.50073292986383
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.58530928969164
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75449854108194
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.63001570582171
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.83223057957987
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1389 -2.9871562 -2.3164982 -2.3035526
|
|
1390 -2.9871562 -2.3164982 -2.317513
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.31751303944805
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 338
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.93586747366935
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.897689135778275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.941789159365
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.938164039361802
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1390 -2.9871562 -2.317513 -2.317513
|
|
1391 -2.9871562 -2.317513 -2.3159548
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.93586747366935
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.897689135778275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.08614566961633
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.51490707721972
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1391 -2.9871562 -2.317513 -2.3159548
|
|
1392 -2.9871562 -2.317513 -2.2829082
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.78488953311874
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49416505829325
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.80120359857513
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.43112880722513
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1392 -2.9871562 -2.317513 -2.2829082
|
|
1393 -2.9871562 -2.317513 -2.3012626
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.78488953311874
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.49416505829325
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.570630665222075
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.909747691858138
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.491872127452757
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.889505692231978
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1393 -2.9871562 -2.317513 -2.3012626
|
|
1394 -2.9871562 -2.317513 -2.3110984
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.570630665222075
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.909747691858138
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11815181096249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44427507248187
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.12687894423657
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.52368215647006
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1394 -2.9871562 -2.317513 -2.3110984
|
|
1395 -2.9871562 -2.317513 -2.3045404
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.11815181096249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.44427507248187
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.19773116747247
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.7004801706804
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1395 -2.9871562 -2.317513 -2.3045404
|
|
1396 -2.9871562 -2.317513 -2.2959113
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.987933591205408
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5415678853293
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 1.04039912541561
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.56148483698564
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1396 -2.9871562 -2.317513 -2.2959113
|
|
1397 -2.9871562 -2.317513 -2.3215174
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.32151737970465
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 339
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09958864171057
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75573046180108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.08363334853201
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.82831166955331
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1397 -2.9871562 -2.3215174 -2.3215174
|
|
1398 -2.9871562 -2.3215174 -2.306214
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.09958864171057
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.75573046180108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.28738315184327
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92619390866823
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.31444346983643
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.98561314723558
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1398 -2.9871562 -2.3215174 -2.306214
|
|
1399 -2.9871562 -2.3215174 -2.3120159
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.28738315184327
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.92619390866823
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.46974054414998
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.54474844064975
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1399 -2.9871562 -2.3215174 -2.3120159
|
|
1400 -2.9871562 -2.3215174 -2.2787829
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78193971434718
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31736352361736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.80360286751872
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.26736197389659
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1400 -2.9871562 -2.3215174 -2.2787829
|
|
1401 -2.9871562 -2.3215174 -2.3147138
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78193971434718
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.31736352361736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01762646713897
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.4145590535551
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.04720294752761
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.49314690746364
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1401 -2.9871562 -2.3215174 -2.3147138
|
|
1402 -2.9871562 -2.3215174 -2.2904713
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 7.01762646713897
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.4145590535551
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.81688043712911
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38843538679179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.72588594793615
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.35614013589915
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1402 -2.9871562 -2.3215174 -2.2904713
|
|
1403 -2.9871562 -2.3215174 -2.2923922
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.81688043712911
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38843538679179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.66611899613021
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.43684519853855
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1403 -2.9871562 -2.3215174 -2.2923922
|
|
1404 -2.9871562 -2.3215174 -2.2975685
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.29039489984076
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y -0.0393152713775539
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1404 -2.9871562 -2.3215174 -2.2975685
|
|
1405 -2.9871562 -2.3215174 -2.300453
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0739950656890791
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.67012049718035
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 0.159561967849724
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.7207234577669
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1405 -2.9871562 -2.3215174 -2.300453
|
|
1406 -2.9871562 -2.3215174 -2.2842087
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 0.0739950656890791
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.67012049718035
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.35099447487909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92307773015564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.38545426844675
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 1.82912135503357
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1406 -2.9871562 -2.3215174 -2.2842087
|
|
1407 -2.9871562 -2.3215174 -2.3101598
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.35099447487909
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 1.92307773015564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.53864973623525
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.00289301872253419
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1407 -2.9871562 -2.3215174 -2.3101598
|
|
1408 -2.9871562 -2.3215174 -2.3121441
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.08689599949867
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.81755102032586
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.01123799998314
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.76901442164346
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1408 -2.9871562 -2.3215174 -2.3121441
|
|
1409 -2.9871562 -2.3215174 -2.2782364
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.08689599949867
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.81755102032586
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.15111655909569
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52915453449718
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.20614525992424
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.48910862938396
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1409 -2.9871562 -2.3215174 -2.2782364
|
|
1410 -2.9871562 -2.3215174 -2.3000176
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.15111655909569
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.52915453449718
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01762646713897
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.4145590535551
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.10383940020248
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.47872091449794
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1410 -2.9871562 -2.3215174 -2.3000176
|
|
1411 -2.9871562 -2.3215174 -2.2770492
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 7.01762646713897
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.4145590535551
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1148146752378
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54698911065027
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.1039869431516
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.48867152089044
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1411 -2.9871562 -2.3215174 -2.2770492
|
|
1412 -2.9871562 -2.3215174 -2.3086917
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.1148146752378
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.54698911065027
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80623258868343
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50073292986383
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.73662535468227
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.5160320951127
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1412 -2.9871562 -2.3215174 -2.3086917
|
|
1413 -2.9871562 -2.3215174 -2.2944351
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.80623258868343
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.50073292986383
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.463221640983487
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61717816943094
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.500509889522458
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.59161240214273
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1413 -2.9871562 -2.3215174 -2.2944351
|
|
1414 -2.9871562 -2.3215174 -2.3275619
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.32756190420613
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 340
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.570630665222075
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.909747691858138
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.633430464664366
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.811392517793502
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1414 -2.9871562 -2.3275619 -2.3275619
|
|
1415 -2.9871562 -2.3275619 -2.3129469
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.570630665222075
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.909747691858138
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71264111001922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37165092147884
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.78002122838928
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.43544684566555
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1415 -2.9871562 -2.3275619 -2.3129469
|
|
1416 -2.9871562 -2.3275619 -2.3132303
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16308992821724
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.28462620891627
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.14319008309395
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.37685922302302
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1416 -2.9871562 -2.3275619 -2.3132303
|
|
1417 -2.9871562 -2.3275619 -2.334119
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.33411903559274
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 341
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72333437720424
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.06102300475869
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.68942341128475
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.02944649051461
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1417 -2.9871562 -2.334119 -2.334119
|
|
1418 -2.9871562 -2.334119 -2.3327015
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72333437720424
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.06102300475869
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.654104717174436
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49111358658304
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.681616993347074
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.51842010752191
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1418 -2.9871562 -2.334119 -2.3327015
|
|
1419 -2.9871562 -2.334119 -2.3339006
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.654104717174436
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.49111358658304
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.80188562511741
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.909176393258899
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1419 -2.9871562 -2.334119 -2.3339006
|
|
1420 -2.9871562 -2.334119 -2.3369591
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.33695911426154
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 342
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01762646713897
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.4145590535551
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 6.9232407239978
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.47292033351955
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1420 -2.9871562 -2.3369591 -2.3369591
|
|
1421 -2.9871562 -2.3369591 -2.3138447
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 7.01762646713897
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.4145590535551
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20964491128483
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.4096286090877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.17499112844029
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.40797953930163
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1421 -2.9871562 -2.3369591 -2.3138447
|
|
1422 -2.9871562 -2.3369591 -2.3290892
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.20964491128483
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.4096286090877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.93586747366935
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.897689135778275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.9175483437255
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.922007139432755
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1422 -2.9871562 -2.3369591 -2.3290892
|
|
1423 -2.9871562 -2.3369591 -2.3297941
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.93586747366935
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.897689135778275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9899615760564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.5907792245762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.91528801877491
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.56174655312463
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1423 -2.9871562 -2.3369591 -2.3297941
|
|
1424 -2.9871562 -2.3369591 -2.3001875
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.9899615760564
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.5907792245762
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.14319008309395
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37685922302302
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.21071982104332
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.28916510261592
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1424 -2.9871562 -2.3369591 -2.3001875
|
|
1425 -2.9871562 -2.3369591 -2.3141418
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 98 x ${x0}
|
|
set atom 98 x 9.14319008309395
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 98 y ${y0}
|
|
set atom 98 y 8.37685922302302
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.93586747366935
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.897689135778275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.99518160540611
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.952992590177384
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1425 -2.9871562 -2.3369591 -2.3141418
|
|
1426 -2.9871562 -2.3369591 -2.3396307
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.3396307160614
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 343
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.96878697831622
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.53832680717936
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.89155312736026
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.59588965908518
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1426 -2.9871562 -2.3396307 -2.3396307
|
|
1427 -2.9871562 -2.3396307 -2.3288513
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.96878697831622
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.53832680717936
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07343188841992
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85961672446793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.09460839350873
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.78177765986985
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1427 -2.9871562 -2.3396307 -2.3288513
|
|
1428 -2.9871562 -2.3396307 -2.3213605
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09958864171057
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75573046180108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.11200407464056
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.84812313290933
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1428 -2.9871562 -2.3396307 -2.3213605
|
|
1429 -2.9871562 -2.3396307 -2.3089544
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.09958864171057
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.75573046180108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0228117227554322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.82412650964326
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x -0.0584160566329955
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.80623832128114
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1429 -2.9871562 -2.3396307 -2.3089544
|
|
1430 -2.9871562 -2.3396307 -2.3378182
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 0.0228117227554322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.82412650964326
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.21299447217847
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.38093111839556
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1430 -2.9871562 -2.3396307 -2.3378182
|
|
1431 -2.9871562 -2.3396307 -2.1697277
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.3393802380518
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.68666055960786
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1431 -2.9871562 -2.3396307 -2.1697277
|
|
1432 -2.9871562 -2.3396307 -2.3156496
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 7.04396488943741
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.88780105086663
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1432 -2.9871562 -2.3396307 -2.3156496
|
|
1433 -2.9871562 -2.3396307 -2.3216601
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x -0.0124798059463313
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.42678799953722
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1433 -2.9871562 -2.3396307 -2.3216601
|
|
1434 -2.9871562 -2.3396307 -2.3298181
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.4949854779112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0935324668884274
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.43223741530057
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.0405578255653378
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1434 -2.9871562 -2.3396307 -2.3298181
|
|
1435 -2.9871562 -2.3396307 -2.3019389
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.4949854779112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0935324668884274
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.6689266550519
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.41608450330791
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1435 -2.9871562 -2.3396307 -2.3019389
|
|
1436 -2.9871562 -2.3396307 -2.3282724
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07343188841992
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85961672446793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.17244046052151
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.7811094441182
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1436 -2.9871562 -2.3396307 -2.3282724
|
|
1437 -2.9871562 -2.3396307 -2.2949709
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.500509889522458
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.59161240214273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.413096089759732
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.51295533532068
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1437 -2.9871562 -2.3396307 -2.2949709
|
|
1438 -2.9871562 -2.3396307 -2.2788579
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 42 x ${x0}
|
|
set atom 42 x 0.500509889522458
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 42 y ${y0}
|
|
set atom 42 y 4.59161240214273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.2645297650358
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.78277354213098
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1438 -2.9871562 -2.3396307 -2.2788579
|
|
1439 -2.9871562 -2.3396307 -2.3306331
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.42834627150613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.4691439980765
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.44717097996789
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.51531081145007
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1439 -2.9871562 -2.3396307 -2.3306331
|
|
1440 -2.9871562 -2.3396307 -2.3550195
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.35501953854671
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 344
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.7967298471862
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.8725693819175
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1440 -2.9871562 -2.3550195 -2.3550195
|
|
1441 -2.9871562 -2.3550195 -2.3357328
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.81688043712911
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38843538679179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1441 -2.9871562 -2.3550195 -2.3357328
|
|
1442 -2.9871562 -2.3550195 -2.3549408
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.35494083974892
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 345
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.4949854779112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0935324668884274
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.58006417034742
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.167373013496399
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1442 -2.9871562 -2.3549408 -2.3549408
|
|
1443 -2.9871562 -2.3549408 -2.3447817
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.4949854779112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0935324668884274
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.570630665222075
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.909747691858138
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.506890590587523
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.879210634935225
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1443 -2.9871562 -2.3549408 -2.3447817
|
|
1444 -2.9871562 -2.3549408 -2.3525027
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.570630665222075
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.909747691858138
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11815181096249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44427507248187
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.16306649764233
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.49052549925113
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1444 -2.9871562 -2.3549408 -2.3525027
|
|
1445 -2.9871562 -2.3549408 -2.3407372
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.11815181096249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.44427507248187
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2292649034519
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.913150580633014
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.2494753364582
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.96120479892525
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1445 -2.9871562 -2.3549408 -2.3407372
|
|
1446 -2.9871562 -2.3549408 -2.349002
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.2292649034519
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.913150580633014
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.35099447487909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92307773015564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.32729694365579
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 1.98108926198547
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1446 -2.9871562 -2.3549408 -2.349002
|
|
1447 -2.9871562 -2.3549408 -2.338625
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.35099447487909
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 1.92307773015564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.60521225809832
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.29312797702846
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1447 -2.9871562 -2.3549408 -2.338625
|
|
1448 -2.9871562 -2.3549408 -2.3400205
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.42101664383184
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0289419174194336
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1448 -2.9871562 -2.3549408 -2.3400205
|
|
1449 -2.9871562 -2.3549408 -2.3489485
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20964491128483
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.4096286090877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.14979384898701
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.42056533422732
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1449 -2.9871562 -2.3549408 -2.3489485
|
|
1450 -2.9871562 -2.3549408 -2.3401347
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.20964491128483
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.4096286090877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.5157556430382
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.18696020353168
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.50623922505801
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.10736995447009
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1450 -2.9871562 -2.3549408 -2.3401347
|
|
1451 -2.9871562 -2.3549408 -2.3234786
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.5157556430382
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.18696020353168
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2292649034519
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.913150580633014
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.2046052936573
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.850503619420856
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1451 -2.9871562 -2.3549408 -2.3234786
|
|
1452 -2.9871562 -2.3549408 -2.3476548
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.2292649034519
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.913150580633014
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.24272296507568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.33166872966618
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.18006639559478
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 9.35423414218754
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1452 -2.9871562 -2.3549408 -2.3476548
|
|
1453 -2.9871562 -2.3549408 -2.3370754
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.24272296507568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 9.33166872966618
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72333437720424
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.06102300475869
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.81610471526271
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.03987873386178
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1453 -2.9871562 -2.3549408 -2.3370754
|
|
1454 -2.9871562 -2.3549408 -2.3346935
|
|
Loop time of 8.01086e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72333437720424
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.06102300475869
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.31808795690099
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.6091846699019
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.33757749557058
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.5376607293387
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1454 -2.9871562 -2.3549408 -2.3346935
|
|
1455 -2.9871562 -2.3549408 -2.3529558
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.31808795690099
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.6091846699019
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.10216642061578
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.4698854359653
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1455 -2.9871562 -2.3549408 -2.3529558
|
|
1456 -2.9871562 -2.3549408 -2.3411584
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.48253180264112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83061694285935
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.40627809046384
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.79728998324936
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1456 -2.9871562 -2.3549408 -2.3411584
|
|
1457 -2.9871562 -2.3549408 -2.2778194
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.48253180264112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.83061694285935
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.77143823106718
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.71798951977655
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1457 -2.9871562 -2.3549408 -2.2778194
|
|
1458 -2.9871562 -2.3549408 -2.3488871
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72333437720424
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.06102300475869
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.81491672316676
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.09172373603616
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1458 -2.9871562 -2.3549408 -2.3488871
|
|
1459 -2.9871562 -2.3549408 -2.3216644
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72333437720424
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.06102300475869
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.07584694067344
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00976005792616981
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.10211095253333
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y -0.0511623024940572
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1459 -2.9871562 -2.3549408 -2.3216644
|
|
1460 -2.9871562 -2.3549408 -2.3492762
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.07584694067344
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 0.00976005792616981
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49823891638834
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73309955163132
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.51557409285624
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.75448479218613
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1460 -2.9871562 -2.3549408 -2.3492762
|
|
1461 -2.9871562 -2.3549408 -2.3545015
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.35450153633404
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 346
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 7.04244712868377
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.89622831317284
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1461 -2.9871562 -2.3545015 -2.3545015
|
|
1462 -2.9871562 -2.3545015 -2.3342387
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 0.0856049180031011
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.28934710350298
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1462 -2.9871562 -2.3545015 -2.3342387
|
|
1463 -2.9871562 -2.3545015 -2.320176
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.28738315184327
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92619390866823
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1463 -2.9871562 -2.3545015 -2.320176
|
|
1464 -2.9871562 -2.3545015 -2.3542621
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.35426206390647
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 347
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9232274051427
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.40573080696162
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.88698596913806
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.45666179575022
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1464 -2.9871562 -2.3542621 -2.3542621
|
|
1465 -2.9871562 -2.3542621 -2.3444862
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.9232274051427
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.40573080696162
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.93120936989128
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.87007487984994
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1465 -2.9871562 -2.3542621 -2.3444862
|
|
1466 -2.9871562 -2.3542621 -2.3423625
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49348578610842
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.80821938893861
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.42770778098528
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.80480095527238
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1466 -2.9871562 -2.3542621 -2.3423625
|
|
1467 -2.9871562 -2.3542621 -2.3471716
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 37 x ${x0}
|
|
set atom 37 x 8.49348578610842
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 37 y ${y0}
|
|
set atom 37 y 1.80821938893861
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4157506708166
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.43439372316829
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.4859779361746
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.51246143118373
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1467 -2.9871562 -2.3542621 -2.3471716
|
|
1468 -2.9871562 -2.3542621 -2.2780837
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4157506708166
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.43439372316829
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.31808795690099
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.6091846699019
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.22048578023473
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.56982244198518
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1468 -2.9871562 -2.3542621 -2.2780837
|
|
1469 -2.9871562 -2.3542621 -2.3394138
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.31808795690099
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.6091846699019
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.57034656882067
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.74206749552651
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1469 -2.9871562 -2.3542621 -2.3394138
|
|
1470 -2.9871562 -2.3542621 -2.3429202
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.71282921910067
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.35723161615428
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1470 -2.9871562 -2.3542621 -2.3429202
|
|
1471 -2.9871562 -2.3542621 -2.3384664
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.75838735579131
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.39466700878406
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1471 -2.9871562 -2.3542621 -2.3384664
|
|
1472 -2.9871562 -2.3542621 -2.3415954
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.1170010391842
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.84430436275071
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1472 -2.9871562 -2.3542621 -2.3415954
|
|
1473 -2.9871562 -2.3542621 -2.3478311
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.03611046670772
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.66520280810693
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.01815503238536
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.72729808064798
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1473 -2.9871562 -2.3542621 -2.3478311
|
|
1474 -2.9871562 -2.3542621 -2.3694307
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.36943069019497
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 348
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.54070384342442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.62746680920321
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.61902609903584
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.61938893740374
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1474 -2.9871562 -2.3694307 -2.3694307
|
|
1475 -2.9871562 -2.3694307 -2.3424105
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.54070384342442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.62746680920321
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2292649034519
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.913150580633014
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.3007369045276
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.990353544462055
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1475 -2.9871562 -2.3694307 -2.3424105
|
|
1476 -2.9871562 -2.3694307 -2.338617
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.2292649034519
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.913150580633014
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.87741336464225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.4556893421792
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.92941437601386
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.50210498110285
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1476 -2.9871562 -2.3694307 -2.338617
|
|
1477 -2.9871562 -2.3694307 -2.3657876
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.87741336464225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.4556893421792
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.07315314093276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61574550026819
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.01011228838607
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.6700352584736
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1477 -2.9871562 -2.3694307 -2.3657876
|
|
1478 -2.9871562 -2.3694307 -2.3704325
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.37043247392204
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 349
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.97699214814998
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 1.0015752632502
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1478 -2.9871562 -2.3704325 -2.3704325
|
|
1479 -2.9871562 -2.3704325 -2.3514417
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89080204048797
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.962413962591011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.90751540938064
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.986440892923195
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1479 -2.9871562 -2.3704325 -2.3514417
|
|
1480 -2.9871562 -2.3704325 -2.3657376
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89080204048797
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.962413962591011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.44717097996789
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.51531081145007
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.48661776303369
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.46587549393374
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1480 -2.9871562 -2.3704325 -2.3657376
|
|
1481 -2.9871562 -2.3704325 -2.3460946
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.44717097996789
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.51531081145007
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.49140014488469
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.41911385383868
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1481 -2.9871562 -2.3704325 -2.3460946
|
|
1482 -2.9871562 -2.3704325 -2.3675316
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89080204048797
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.962413962591011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.83668004551574
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.92783373187812
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1482 -2.9871562 -2.3704325 -2.3675316
|
|
1483 -2.9871562 -2.3704325 -2.3601997
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89080204048797
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.962413962591011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.531227107444668
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.8529121873031
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1483 -2.9871562 -2.3704325 -2.3601997
|
|
1484 -2.9871562 -2.3704325 -2.3415874
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.31467411596986
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.91953432939119
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1484 -2.9871562 -2.3704325 -2.3415874
|
|
1485 -2.9871562 -2.3704325 -2.3675499
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.543227596679592
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.7043867466102
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1485 -2.9871562 -2.3704325 -2.3675499
|
|
1486 -2.9871562 -2.3704325 -2.3621885
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0228117227554322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.82412650964326
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x -0.00960502624511712
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.92084378383226
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1486 -2.9871562 -2.3704325 -2.3621885
|
|
1487 -2.9871562 -2.3704325 -2.3649158
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 0.0228117227554322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.82412650964326
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1610254410764
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.2609955064207
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1299862031003
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.32108940996227
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1487 -2.9871562 -2.3704325 -2.3649158
|
|
1488 -2.9871562 -2.3704325 -2.3726887
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.37268873021352
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 350
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.07584694067344
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00976005792616981
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.09751490990028
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y -0.0679888486862264
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1488 -2.9871562 -2.3726887 -2.3726887
|
|
1489 -2.9871562 -2.3726887 -2.3612272
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.07584694067344
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 0.00976005792616981
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78193971434718
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31736352361736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.7289076856721
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.40347735799846
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1489 -2.9871562 -2.3726887 -2.3612272
|
|
1490 -2.9871562 -2.3726887 -2.3663291
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78193971434718
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.31736352361736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.0769247591386
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.24582147516306
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.10414947866298
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.21895248807962
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1490 -2.9871562 -2.3726887 -2.3663291
|
|
1491 -2.9871562 -2.3726887 -2.3605677
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.0769247591386
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.24582147516306
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.73079706072148
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.29423174776134
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1491 -2.9871562 -2.3726887 -2.3605677
|
|
1492 -2.9871562 -2.3726887 -2.3271389
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54351456640837
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68936000628603
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.58711407660124
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.62950555844439
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1492 -2.9871562 -2.3726887 -2.3271389
|
|
1493 -2.9871562 -2.3726887 -2.3717984
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54351456640837
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.68936000628603
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.54070384342442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.62746680920321
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.50203043062458
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.62832393591601
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1493 -2.9871562 -2.3726887 -2.3717984
|
|
1494 -2.9871562 -2.3726887 -2.3710469
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.54070384342442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.62746680920321
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.04039912541561
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.56148483698564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 1.00235855897121
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.63126721327501
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1494 -2.9871562 -2.3726887 -2.3710469
|
|
1495 -2.9871562 -2.3726887 -2.3366292
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 1.04039912541561
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.56148483698564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.570630665222075
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.909747691858138
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.647087474265959
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.910117705571975
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1495 -2.9871562 -2.3726887 -2.3366292
|
|
1496 -2.9871562 -2.3726887 -2.3602876
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.570630665222075
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.909747691858138
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.5157556430382
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.18696020353168
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.44088740506594
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.25733234393924
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1496 -2.9871562 -2.3726887 -2.3602876
|
|
1497 -2.9871562 -2.3726887 -2.375232
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.37523195612152
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 351
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.2965234319296
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.50021761980319
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1497 -2.9871562 -2.375232 -2.375232
|
|
1498 -2.9871562 -2.375232 -2.3695333
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.36479252655717
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.37975311603808
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1498 -2.9871562 -2.375232 -2.3695333
|
|
1499 -2.9871562 -2.375232 -2.3947686
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.39476858179107
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 352
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.96878697831622
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.53832680717936
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.9446061368703
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.48542789951792
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1499 -2.9871562 -2.3947686 -2.3947686
|
|
1500 -2.9871562 -2.3947686 -2.3943736
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.96878697831622
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.53832680717936
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.96878697831622
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.53832680717936
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 6.0639265533208
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.469044120469
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1500 -2.9871562 -2.3947686 -2.3943736
|
|
1501 -2.9871562 -2.3947686 -2.3845998
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.96878697831622
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.53832680717936
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.43179693062078
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.46337099399829
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1501 -2.9871562 -2.3947686 -2.3845998
|
|
1502 -2.9871562 -2.3947686 -2.3813945
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.78488953311874
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49416505829325
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.78527783353759
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.5906715227746
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1502 -2.9871562 -2.3947686 -2.3813945
|
|
1503 -2.9871562 -2.3947686 -2.3569088
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.78488953311874
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.49416505829325
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.28582660038682
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.58978760187823
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1503 -2.9871562 -2.3947686 -2.3569088
|
|
1504 -2.9871562 -2.3947686 -2.3725089
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.45546932934839
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46753717985414
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.39690632342417
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.56180018511079
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1504 -2.9871562 -2.3947686 -2.3725089
|
|
1505 -2.9871562 -2.3947686 -2.3762551
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.45546932934839
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.46753717985414
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.83681716560661
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.978899713266223
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1505 -2.9871562 -2.3947686 -2.3762551
|
|
1506 -2.9871562 -2.3947686 -2.3926418
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.67657356142779
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46560488478176
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.64003955006381
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.50845887199871
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1506 -2.9871562 -2.3947686 -2.3926418
|
|
1507 -2.9871562 -2.3947686 -2.3868438
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.67657356142779
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46560488478176
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.09398345032379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52802731529703
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 7.01612979450867
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.42892779842844
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1507 -2.9871562 -2.3947686 -2.3868438
|
|
1508 -2.9871562 -2.3947686 -2.3888315
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 74 x ${x0}
|
|
set atom 74 x 7.09398345032379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 74 y ${y0}
|
|
set atom 74 y 6.52802731529703
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.34412993589308
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.60858879034715
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1508 -2.9871562 -2.3947686 -2.3888315
|
|
1509 -2.9871562 -2.3947686 -2.3651189
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.64134974360247
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.972303231466143
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.54811446547289
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 1.07000118087563
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1509 -2.9871562 -2.3947686 -2.3651189
|
|
1510 -2.9871562 -2.3947686 -2.3320875
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.64134974360247
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.972303231466143
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.35171856959077
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.87056308171815
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1510 -2.9871562 -2.3947686 -2.3320875
|
|
1511 -2.9871562 -2.3947686 -2.3740969
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.32212101617719
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y -0.0430850386619593
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1511 -2.9871562 -2.3947686 -2.3740969
|
|
1512 -2.9871562 -2.3947686 -2.391497
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.19859944660874
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.98951424739427
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1512 -2.9871562 -2.3947686 -2.391497
|
|
1513 -2.9871562 -2.3947686 -2.3656805
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2292649034519
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.913150580633014
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.2425577644367
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.970871837842792
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1513 -2.9871562 -2.3947686 -2.3656805
|
|
1514 -2.9871562 -2.3947686 -2.3885654
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.2292649034519
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.913150580633014
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.984874358970454
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.19249844062656
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 1.01880672295742
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.13399792421192
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1514 -2.9871562 -2.3947686 -2.3885654
|
|
1515 -2.9871562 -2.3947686 -2.3735659
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 3 x ${x0}
|
|
set atom 3 x 0.984874358970454
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 3 y ${y0}
|
|
set atom 3 y 9.19249844062656
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.26030419508325
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.80438035292756
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1515 -2.9871562 -2.3947686 -2.3735659
|
|
1516 -2.9871562 -2.3947686 -2.3784183
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.79340949892339
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.35282856144008
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1516 -2.9871562 -2.3947686 -2.3784183
|
|
1517 -2.9871562 -2.3947686 -2.3895593
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2496.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.78488953311874
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49416505829325
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.68760706384613
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.50340765253535
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1517 -2.9871562 -2.3947686 -2.3895593
|
|
1518 -2.9871562 -2.3947686 -2.3989298
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.3989297516472
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 353
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.51557409285624
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75448479218613
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.47277295111735
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.83231308026444
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1518 -2.9871562 -2.3989298 -2.3989298
|
|
1519 -2.9871562 -2.3989298 -2.322835
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.51557409285624
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.75448479218613
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.984874358970454
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.19249844062656
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.978389027911952
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.14079703796238
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1519 -2.9871562 -2.3989298 -2.322835
|
|
1520 -2.9871562 -2.3989298 -2.3810115
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 3 x ${x0}
|
|
set atom 3 x 0.984874358970454
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 3 y ${y0}
|
|
set atom 3 y 9.19249844062656
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.44088740506594
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.25733234393924
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.36980580249254
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.26625304925769
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1520 -2.9871562 -2.3989298 -2.3810115
|
|
1521 -2.9871562 -2.3989298 -2.3457274
|
|
Loop time of 7.98702e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.44088740506594
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.25733234393924
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.67657356142779
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46560488478176
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.59741409897586
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.52782576815121
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1521 -2.9871562 -2.3989298 -2.3457274
|
|
1522 -2.9871562 -2.3989298 -2.3756913
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.67657356142779
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46560488478176
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.12744101880885
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56631985441675
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.14046489595271
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.63681157366266
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1522 -2.9871562 -2.3989298 -2.3756913
|
|
1523 -2.9871562 -2.3989298 -2.3663314
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.12744101880885
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.56631985441675
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.61642004409259
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.32140074100757
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1523 -2.9871562 -2.3989298 -2.3663314
|
|
1524 -2.9871562 -2.3989298 -2.3237529
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.29730551321717
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.92375522039003
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1524 -2.9871562 -2.3989298 -2.3237529
|
|
1525 -2.9871562 -2.3989298 -2.3985482
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01815503238536
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.72729808064798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 7.98089035152293
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.77439453574518
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1525 -2.9871562 -2.3989298 -2.3985482
|
|
1526 -2.9871562 -2.3989298 -2.3921063
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.01815503238536
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.72729808064798
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0739950656890791
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.67012049718035
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 0.142978250980369
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.69816256327761
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1526 -2.9871562 -2.3989298 -2.3921063
|
|
1527 -2.9871562 -2.3989298 -2.3736839
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 0.0739950656890791
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.67012049718035
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.44764589826193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32563534893091
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.378554792800809
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.28918507017191
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1527 -2.9871562 -2.3989298 -2.3736839
|
|
1528 -2.9871562 -2.3989298 -2.3771126
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.44764589826193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.32563534893091
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.96878697831622
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.53832680717936
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.92538883645526
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.57909677759638
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1528 -2.9871562 -2.3989298 -2.3771126
|
|
1529 -2.9871562 -2.3989298 -2.3942368
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.96878697831622
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.53832680717936
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.43818752605687
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.49267847862506
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1529 -2.9871562 -2.3989298 -2.3942368
|
|
1530 -2.9871562 -2.3989298 -2.3839477
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.80756586114054
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.67291865700647
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1530 -2.9871562 -2.3989298 -2.3839477
|
|
1531 -2.9871562 -2.3989298 -2.3963064
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.10189970134594
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6733581578152
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.18322487472393
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.72661550396846
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1531 -2.9871562 -2.3989298 -2.3963064
|
|
1532 -2.9871562 -2.3989298 -2.3379857
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.10189970134594
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.6733581578152
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9899615760564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.5907792245762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.92891080338947
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.54894819611474
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1532 -2.9871562 -2.3989298 -2.3379857
|
|
1533 -2.9871562 -2.3989298 -2.3559536
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.9899615760564
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.5907792245762
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63001570582171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83223057957987
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.66828639387866
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.88654494258265
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1533 -2.9871562 -2.3989298 -2.3559536
|
|
1534 -2.9871562 -2.3989298 -2.3810364
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.63001570582171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.83223057957987
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9232274051427
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.40573080696162
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1534 -2.9871562 -2.3989298 -2.3810364
|
|
1535 -2.9871562 -2.3989298 -2.4000834
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.40008344278539
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 354
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6911063273601
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.45732250158982
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.7156234820537
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.41986849253373
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1535 -2.9871562 -2.4000834 -2.4000834
|
|
1536 -2.9871562 -2.4000834 -2.3980907
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 10.6911063273601
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.45732250158982
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.48253180264112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83061694285935
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.47581311939832
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.92239302775925
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1536 -2.9871562 -2.4000834 -2.3980907
|
|
1537 -2.9871562 -2.4000834 -2.3582416
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.48253180264112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.83061694285935
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.15410325844937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75003771348131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.08761530240231
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.78302318616045
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1537 -2.9871562 -2.4000834 -2.3582416
|
|
1538 -2.9871562 -2.4000834 -2.3929544
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.15410325844937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.75003771348131
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.67657356142779
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46560488478176
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.74849980950137
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.52998331324093
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1538 -2.9871562 -2.4000834 -2.3929544
|
|
1539 -2.9871562 -2.4000834 -2.3696392
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.67657356142779
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46560488478176
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.68760706384613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50340765253535
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.74727117021515
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.50648560062877
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1539 -2.9871562 -2.4000834 -2.3696392
|
|
1540 -2.9871562 -2.4000834 -2.4024073
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.40240727661624
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 355
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01011228838607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6700352584736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.01414261141463
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.70482259148523
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1540 -2.9871562 -2.4024073 -2.4024073
|
|
1541 -2.9871562 -2.4024073 -2.398619
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.01011228838607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.6700352584736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.51557409285624
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75448479218613
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.48506571768839
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.79474062485825
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1541 -2.9871562 -2.4024073 -2.398619
|
|
1542 -2.9871562 -2.4024073 -2.3734887
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.51557409285624
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.75448479218613
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.654104717174436
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49111358658304
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.623349864879514
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.45182680622568
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1542 -2.9871562 -2.4024073 -2.3734887
|
|
1543 -2.9871562 -2.4024073 -2.3889221
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.654104717174436
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.49111358658304
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9899615760564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.5907792245762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.98997799117557
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.51863608712121
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1543 -2.9871562 -2.4024073 -2.3889221
|
|
1544 -2.9871562 -2.4024073 -2.3393202
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.9899615760564
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.5907792245762
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.70897163351011
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.7654593741314
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1544 -2.9871562 -2.4024073 -2.3393202
|
|
1545 -2.9871562 -2.4024073 -2.3672502
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31064851680662
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.91864991567201
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.33098243871595
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.91473032615251
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1545 -2.9871562 -2.4024073 -2.3672502
|
|
1546 -2.9871562 -2.4024073 -2.4028897
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.402889690925
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 356
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.0769247591386
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.24582147516306
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1546 -2.9871562 -2.4028897 -2.4028897
|
|
1547 -2.9871562 -2.4028897 -2.4135028
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.41350275655875
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 357
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.99518160540611
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.952992590177384
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.93669414240867
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.956166060674515
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1547 -2.9871562 -2.4135028 -2.4135028
|
|
1548 -2.9871562 -2.4135028 -2.4011092
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.99518160540611
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.952992590177384
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80623258868343
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50073292986383
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.76841570654995
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.49030009047021
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1548 -2.9871562 -2.4135028 -2.4011092
|
|
1549 -2.9871562 -2.4135028 -2.406732
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.80623258868343
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.50073292986383
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4157506708166
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.43439372316829
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.4319753173849
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.37492761150829
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1549 -2.9871562 -2.4135028 -2.406732
|
|
1550 -2.9871562 -2.4135028 -2.3841926
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.4157506708166
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.43439372316829
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.35812983591767
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.60456684773166
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1550 -2.9871562 -2.4135028 -2.3841926
|
|
1551 -2.9871562 -2.4135028 -2.4029863
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.20183300415383
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.41552632179522
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1551 -2.9871562 -2.4135028 -2.4029863
|
|
1552 -2.9871562 -2.4135028 -2.4110719
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11815181096249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44427507248187
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.04148236830883
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.50534394111895
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1552 -2.9871562 -2.4135028 -2.4110719
|
|
1553 -2.9871562 -2.4135028 -2.4025804
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.11815181096249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.44427507248187
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20964491128483
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.4096286090877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.11934221744099
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.43679926719927
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1553 -2.9871562 -2.4135028 -2.4025804
|
|
1554 -2.9871562 -2.4135028 -2.3842954
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.20964491128483
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.4096286090877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72333437720424
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.06102300475869
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.73376749077922
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.11453597139153
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1554 -2.9871562 -2.4135028 -2.3842954
|
|
1555 -2.9871562 -2.4135028 -2.3989597
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72333437720424
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.06102300475869
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.4157506708166
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.43439372316829
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.359936702635
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.46727336184016
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1555 -2.9871562 -2.4135028 -2.3989597
|
|
1556 -2.9871562 -2.4135028 -2.4263412
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.42634115734079
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 358
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.03264479040004
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.33840985216196
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1556 -2.9871562 -2.4263412 -2.4263412
|
|
1557 -2.9871562 -2.4263412 -2.4231086
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.14319008309395
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37685922302302
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.12701122481377
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.33418250001963
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1557 -2.9871562 -2.4263412 -2.4231086
|
|
1558 -2.9871562 -2.4263412 -2.4276285
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.42762852693561
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 359
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.67657356142779
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46560488478176
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.68984863638659
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.46641751066677
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1558 -2.9871562 -2.4276285 -2.4276285
|
|
1559 -2.9871562 -2.4276285 -2.4281053
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.4281053079419
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 360
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.42159998256932
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.3825335654285
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1559 -2.9871562 -2.4281053 -2.4281053
|
|
1560 -2.9871562 -2.4281053 -2.366014
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.20944970925065
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.86484851024217
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1560 -2.9871562 -2.4281053 -2.366014
|
|
1561 -2.9871562 -2.4281053 -2.3953244
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.67651214480181
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.4309720984846
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1561 -2.9871562 -2.4281053 -2.3953244
|
|
1562 -2.9871562 -2.4281053 -2.4095055
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.190625069137
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.76847841305864
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1562 -2.9871562 -2.4281053 -2.4095055
|
|
1563 -2.9871562 -2.4281053 -2.4160381
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.71175088165876
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.71374509279924
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.66362923859236
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.65359488671022
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1563 -2.9871562 -2.4281053 -2.4160381
|
|
1564 -2.9871562 -2.4281053 -2.4433903
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.44339029158283
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 361
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 7.00084288397476
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.84184651347497
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1564 -2.9871562 -2.4433903 -2.4433903
|
|
1565 -2.9871562 -2.4433903 -2.4409578
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54351456640837
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68936000628603
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.5929076838362
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.72936759753359
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1565 -2.9871562 -2.4433903 -2.4409578
|
|
1566 -2.9871562 -2.4433903 -2.4411512
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54351456640837
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.68936000628603
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.65343800981474
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85940663787225
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.63744316299391
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.79807102652887
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1566 -2.9871562 -2.4433903 -2.4411512
|
|
1567 -2.9871562 -2.4433903 -2.432475
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.65343800981474
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85940663787225
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.83833728988162
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.78881570073464
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1567 -2.9871562 -2.4433903 -2.432475
|
|
1568 -2.9871562 -2.4433903 -2.4197482
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9899615760564
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.5907792245762
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.9666222687482
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.61283609026834
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1568 -2.9871562 -2.4433903 -2.4197482
|
|
1569 -2.9871562 -2.4433903 -2.450896
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.45089604834326
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 362
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.64134974360247
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.972303231466143
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.64789438128252
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.922867055642931
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1569 -2.9871562 -2.450896 -2.450896
|
|
1570 -2.9871562 -2.450896 -2.4501527
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.64134974360247
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.972303231466143
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.91190459687701
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.9168249961982
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1570 -2.9871562 -2.450896 -2.4501527
|
|
1571 -2.9871562 -2.450896 -2.414906
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.79425577123594
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.71696392649575
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1571 -2.9871562 -2.450896 -2.414906
|
|
1572 -2.9871562 -2.450896 -2.442271
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.35099447487909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92307773015564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.31307516812402
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 2.0131173529393
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1572 -2.9871562 -2.450896 -2.442271
|
|
1573 -2.9871562 -2.450896 -2.4094404
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.35099447487909
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 1.92307773015564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.12701122481377
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.33418250001963
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.10987235028298
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.24169441379603
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1573 -2.9871562 -2.450896 -2.4094404
|
|
1574 -2.9871562 -2.450896 -2.425377
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 98 x ${x0}
|
|
set atom 98 x 9.12701122481377
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 98 y ${y0}
|
|
set atom 98 y 8.33418250001963
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1148146752378
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54698911065027
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.1937845949194
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.50690371149942
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1574 -2.9871562 -2.450896 -2.425377
|
|
1575 -2.9871562 -2.450896 -2.4472713
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.1148146752378
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.54698911065027
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.46130012352677
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.61915866081912
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1575 -2.9871562 -2.450896 -2.4472713
|
|
1576 -2.9871562 -2.450896 -2.3933961
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.518098004260921
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.82347578975061
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1576 -2.9871562 -2.450896 -2.3933961
|
|
1577 -2.9871562 -2.450896 -2.4346731
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.570630665222075
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.909747691858138
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.551106055179503
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.916648920286025
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1577 -2.9871562 -2.450896 -2.4346731
|
|
1578 -2.9871562 -2.450896 -2.4499629
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.570630665222075
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.909747691858138
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.19677552620278
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.74732179207933
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1578 -2.9871562 -2.450896 -2.4499629
|
|
1579 -2.9871562 -2.450896 -2.4469368
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.359936702635
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46727336184016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.3705631975195
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.40602213875285
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1579 -2.9871562 -2.450896 -2.4469368
|
|
1580 -2.9871562 -2.450896 -2.4440866
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.359936702635
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.46727336184016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74727117021515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50648560062877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.7040228505893
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.44690098301402
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1580 -2.9871562 -2.450896 -2.4440866
|
|
1581 -2.9871562 -2.450896 -2.4407533
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.74727117021515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.50648560062877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.24272296507568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0256201386451842
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.1565468915245
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 0.0289194703102233
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1581 -2.9871562 -2.450896 -2.4407533
|
|
1582 -2.9871562 -2.450896 -2.4177739
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.24272296507568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.0256201386451842
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.22549367029878
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 2.01229957721299
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1582 -2.9871562 -2.450896 -2.4177739
|
|
1583 -2.9871562 -2.450896 -2.4198831
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01011228838607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6700352584736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.03265675583526
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.71612462157174
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1583 -2.9871562 -2.450896 -2.4198831
|
|
1584 -2.9871562 -2.450896 -2.4468019
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.01011228838607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.6700352584736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.32961675007554
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.36659027662539
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1584 -2.9871562 -2.450896 -2.4468019
|
|
1585 -2.9871562 -2.450896 -2.4463638
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.87724522311679
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.46197051919993
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1585 -2.9871562 -2.450896 -2.4463638
|
|
1586 -2.9871562 -2.450896 -2.4379866
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.33374774534913
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.43485917177462
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1586 -2.9871562 -2.450896 -2.4379866
|
|
1587 -2.9871562 -2.450896 -2.4464075
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69106418092681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920749815214004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.77234693963958
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.824113794076766
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1587 -2.9871562 -2.450896 -2.4464075
|
|
1588 -2.9871562 -2.450896 -2.3879891
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.72103913028669
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.65216712111398
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1588 -2.9871562 -2.450896 -2.3879891
|
|
1589 -2.9871562 -2.450896 -2.4497105
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01815503238536
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.72729808064798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 7.92817657588817
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.75761023732523
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1589 -2.9871562 -2.450896 -2.4497105
|
|
1590 -2.9871562 -2.450896 -2.4216358
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.01815503238536
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.72729808064798
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.4949854779112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0935324668884274
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.43935335157987
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.181804287433624
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1590 -2.9871562 -2.450896 -2.4216358
|
|
1591 -2.9871562 -2.450896 -2.3627865
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2436.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.4949854779112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0935324668884274
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19226642608205
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.99900682351654
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.24639992475072
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.99716008088654
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1591 -2.9871562 -2.450896 -2.3627865
|
|
1592 -2.9871562 -2.450896 -2.44952
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.19226642608205
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.99900682351654
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.20775610844002
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.88048305890626
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1592 -2.9871562 -2.450896 -2.44952
|
|
1593 -2.9871562 -2.450896 -2.445357
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.32220930575448
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y -0.00712080001830696
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1593 -2.9871562 -2.450896 -2.445357
|
|
1594 -2.9871562 -2.450896 -2.4380856
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19226642608205
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.99900682351654
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.13920174598256
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.95148386142319
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1594 -2.9871562 -2.450896 -2.4380856
|
|
1595 -2.9871562 -2.450896 -2.4418101
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.19226642608205
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.99900682351654
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.66362923859236
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.65359488671022
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.56943165539381
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.74421563093858
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1595 -2.9871562 -2.450896 -2.4418101
|
|
1596 -2.9871562 -2.450896 -2.3633962
|
|
Loop time of 3.98159e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2511.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.66362923859236
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.65359488671022
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.48253180264112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83061694285935
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.44950131653425
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.89429413459366
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1596 -2.9871562 -2.450896 -2.3633962
|
|
1597 -2.9871562 -2.450896 -2.4099102
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.48253180264112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.83061694285935
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.40152424652787
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.30963915910983
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1597 -2.9871562 -2.450896 -2.4099102
|
|
1598 -2.9871562 -2.450896 -2.3864102
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.66362923859236
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.65359488671022
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.6686991858351
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.60080496018129
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1598 -2.9871562 -2.450896 -2.3864102
|
|
1599 -2.9871562 -2.450896 -2.446004
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.66362923859236
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.65359488671022
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.27225010791684
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.49067966070437
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1599 -2.9871562 -2.450896 -2.446004
|
|
1600 -2.9871562 -2.450896 -2.4338001
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.34481133619214
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.55117000665927
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1600 -2.9871562 -2.450896 -2.4338001
|
|
1601 -2.9871562 -2.450896 -2.4348585
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.30100279251004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.47468527879977
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.19226642608205
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.99900682351654
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.18523547410527
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.96640520474976
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1601 -2.9871562 -2.450896 -2.4348585
|
|
1602 -2.9871562 -2.450896 -2.4532371
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.45323711314221
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 363
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.08689599949867
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.81755102032586
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.05197459179909
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.83638495558663
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1602 -2.9871562 -2.4532371 -2.4532371
|
|
1603 -2.9871562 -2.4532371 -2.4336762
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.08689599949867
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.81755102032586
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.15410325844937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75003771348131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.19775084574872
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.69769621653688
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1603 -2.9871562 -2.4532371 -2.4336762
|
|
1604 -2.9871562 -2.4532371 -2.4350276
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.15410325844937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.75003771348131
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.48253180264112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83061694285935
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.50094277142164
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.79520596644944
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1604 -2.9871562 -2.4532371 -2.4350276
|
|
1605 -2.9871562 -2.4532371 -2.4589266
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.45892664860956
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 364
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.21471879243412
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.81803830428255
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1605 -2.9871562 -2.4589266 -2.4589266
|
|
1606 -2.9871562 -2.4589266 -2.4408121
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9666222687482
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61283609026834
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.90822091062061
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.56071637028619
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1606 -2.9871562 -2.4589266 -2.4408121
|
|
1607 -2.9871562 -2.4589266 -2.4064133
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.9666222687482
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.61283609026834
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.82706710059634
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.37034611620006
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1607 -2.9871562 -2.4589266 -2.4064133
|
|
1608 -2.9871562 -2.4589266 -2.4504734
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.18803927341805
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.80503235242433
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1608 -2.9871562 -2.4589266 -2.4504734
|
|
1609 -2.9871562 -2.4589266 -2.4441883
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.04039912541561
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.56148483698564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 1.09504661877804
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.64389145319658
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1609 -2.9871562 -2.4589266 -2.4441883
|
|
1610 -2.9871562 -2.4589266 -2.4363972
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 1.04039912541561
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.56148483698564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.87741336464225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.4556893421792
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.92132080435096
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.46895430819025
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1610 -2.9871562 -2.4589266 -2.4363972
|
|
1611 -2.9871562 -2.4589266 -2.4578566
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.87741336464225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.4556893421792
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.15410325844937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75003771348131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.15496849139386
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.68203727765215
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1611 -2.9871562 -2.4589266 -2.4578566
|
|
1612 -2.9871562 -2.4589266 -2.4507873
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.15410325844937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.75003771348131
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.06400009988643
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.28575677789743
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1612 -2.9871562 -2.4589266 -2.4507873
|
|
1613 -2.9871562 -2.4589266 -2.4574311
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2292649034519
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.913150580633014
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.2236426238079
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.976471753824085
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1613 -2.9871562 -2.4589266 -2.4574311
|
|
1614 -2.9871562 -2.4589266 -2.4542614
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.2292649034519
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.913150580633014
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.82822895883855
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.37954178966578
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1614 -2.9871562 -2.4589266 -2.4542614
|
|
1615 -2.9871562 -2.4589266 -2.4578942
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.15111655909569
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52915453449718
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.09967429358513
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.50012155310146
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1615 -2.9871562 -2.4589266 -2.4578942
|
|
1616 -2.9871562 -2.4589266 -2.44151
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.15111655909569
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.52915453449718
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0228117227554322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.82412650964326
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x -0.0191932797431945
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.84549867293901
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1616 -2.9871562 -2.4589266 -2.44151
|
|
1617 -2.9871562 -2.4589266 -2.4626071
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.4626070936077
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 365
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.76422745464919
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.4483330043819
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1617 -2.9871562 -2.4626071 -2.4626071
|
|
1618 -2.9871562 -2.4626071 -2.4366013
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1299862031003
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32108940996227
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.131702781107
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.31063791431484
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1618 -2.9871562 -2.4626071 -2.4366013
|
|
1619 -2.9871562 -2.4626071 -2.462509
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.46250898762821
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 366
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.33098243871595
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.91473032615251
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.37719469467069
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.88595927140779
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1619 -2.9871562 -2.462509 -2.462509
|
|
1620 -2.9871562 -2.462509 -2.4552999
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.33098243871595
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.91473032615251
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69106418092681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920749815214004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.74029633005096
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.888885195958938
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1620 -2.9871562 -2.462509 -2.4552999
|
|
1621 -2.9871562 -2.462509 -2.4490736
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.90128215193092
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.91705642911294
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1621 -2.9871562 -2.462509 -2.4490736
|
|
1622 -2.9871562 -2.462509 -2.4470635
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.46853647072088
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y -0.0272998213768005
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1622 -2.9871562 -2.462509 -2.4470635
|
|
1623 -2.9871562 -2.462509 -2.4522103
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07343188841992
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85961672446793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.10123204310589
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.81472272059983
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1623 -2.9871562 -2.462509 -2.4522103
|
|
1624 -2.9871562 -2.462509 -2.4543591
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.30053722937318
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.83869626901216
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1624 -2.9871562 -2.462509 -2.4543591
|
|
1625 -2.9871562 -2.462509 -2.4438595
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71264111001922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37165092147884
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.76135702331497
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.38866988338527
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1625 -2.9871562 -2.462509 -2.4438595
|
|
1626 -2.9871562 -2.462509 -2.4576791
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.64134974360247
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.972303231466143
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.60214187979479
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.896476121652453
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1626 -2.9871562 -2.462509 -2.4576791
|
|
1627 -2.9871562 -2.462509 -2.4621171
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.64134974360247
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.972303231466143
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.96364414651385
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.37514538682994
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1627 -2.9871562 -2.462509 -2.4621171
|
|
1628 -2.9871562 -2.462509 -2.4576648
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.27833752393284
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.71727128787172
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1628 -2.9871562 -2.462509 -2.4576648
|
|
1629 -2.9871562 -2.462509 -2.4607841
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.12701122481377
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.33418250001963
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.09545654971154
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.37382508434351
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1629 -2.9871562 -2.462509 -2.4607841
|
|
1630 -2.9871562 -2.462509 -2.4666251
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.46662511657156
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 367
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.66362923859236
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.65359488671022
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.66060930966017
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.5690174454947
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1630 -2.9871562 -2.4666251 -2.4666251
|
|
1631 -2.9871562 -2.4666251 -2.4482748
|
|
Loop time of 7.98702e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.66362923859236
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.65359488671022
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.17450014113943
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 0.112668931484232
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1631 -2.9871562 -2.4666251 -2.4482748
|
|
1632 -2.9871562 -2.4666251 -2.4383935
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20964491128483
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.4096286090877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.19481903075733
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.44160034981036
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1632 -2.9871562 -2.4666251 -2.4383935
|
|
1633 -2.9871562 -2.4666251 -2.465622
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.20964491128483
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.4096286090877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.76677564898617
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.77941135140756
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1633 -2.9871562 -2.4666251 -2.465622
|
|
1634 -2.9871562 -2.4666251 -2.453689
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.96878697831622
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.53832680717936
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 6.06502076346866
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.48564515844813
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1634 -2.9871562 -2.4666251 -2.453689
|
|
1635 -2.9871562 -2.4666251 -2.4572285
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.96878697831622
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.53832680717936
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.50137958366643
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.52677786674762
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1635 -2.9871562 -2.4666251 -2.4572285
|
|
1636 -2.9871562 -2.4666251 -2.450463
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.39596144993078
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0906584620475769
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1636 -2.9871562 -2.4666251 -2.450463
|
|
1637 -2.9871562 -2.4666251 -2.4633049
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89080204048797
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.962413962591011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.86287730017349
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.951794262636024
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1637 -2.9871562 -2.4666251 -2.4633049
|
|
1638 -2.9871562 -2.4666251 -2.4648901
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89080204048797
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.962413962591011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1148146752378
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54698911065027
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.07712940016
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.48238494748041
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1638 -2.9871562 -2.4666251 -2.4648901
|
|
1639 -2.9871562 -2.4666251 -2.4426076
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.1148146752378
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.54698911065027
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54351456640837
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68936000628603
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.54554458140013
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.70140816731585
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1639 -2.9871562 -2.4666251 -2.4426076
|
|
1640 -2.9871562 -2.4666251 -2.4671617
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.46716169941917
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 368
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71264111001922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37165092147884
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.6167845745845
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.35465121187267
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1640 -2.9871562 -2.4671617 -2.4671617
|
|
1641 -2.9871562 -2.4671617 -2.4464315
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.50094277142164
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.79520596644944
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.55225925921079
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.71296000859803
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1641 -2.9871562 -2.4671617 -2.4464315
|
|
1642 -2.9871562 -2.4671617 -2.4553738
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.50094277142164
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.79520596644944
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.88636125603363
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.82424732419351
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1642 -2.9871562 -2.4671617 -2.4553738
|
|
1643 -2.9871562 -2.4671617 -2.4529937
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.47806070008699
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.58760313933091
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1643 -2.9871562 -2.4671617 -2.4529937
|
|
1644 -2.9871562 -2.4671617 -2.428178
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89080204048797
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.962413962591011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.9791251329486
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.934152837503273
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1644 -2.9871562 -2.4671617 -2.428178
|
|
1645 -2.9871562 -2.4671617 -2.4467893
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89080204048797
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.962413962591011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.23416667381193
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y -0.0174432516098047
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1645 -2.9871562 -2.4671617 -2.4467893
|
|
1646 -2.9871562 -2.4671617 -2.4496528
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.07584694067344
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00976005792616981
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.17492892185554
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y -0.0125086307525716
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1646 -2.9871562 -2.4671617 -2.4496528
|
|
1647 -2.9871562 -2.4671617 -2.4657715
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.07584694067344
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 0.00976005792616981
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.85675258595935
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.888840575921863
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.84254707057468
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.912364717233509
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1647 -2.9871562 -2.4671617 -2.4657715
|
|
1648 -2.9871562 -2.4671617 -2.4714197
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.47141970084112
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 369
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78193971434718
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31736352361736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.82089993277675
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.31658048547802
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1648 -2.9871562 -2.4714197 -2.4714197
|
|
1649 -2.9871562 -2.4714197 -2.4654959
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78193971434718
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.31736352361736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71264111001922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37165092147884
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.66236852605773
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.37839212335643
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1649 -2.9871562 -2.4714197 -2.4654959
|
|
1650 -2.9871562 -2.4714197 -2.4676988
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.08689599949867
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.81755102032586
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 8.99947237689049
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.91237208002969
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1650 -2.9871562 -2.4714197 -2.4676988
|
|
1651 -2.9871562 -2.4714197 -2.3324352
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.08689599949867
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.81755102032586
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.4949854779112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0935324668884274
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.46372898100492
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.174446022510528
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1651 -2.9871562 -2.4714197 -2.3324352
|
|
1652 -2.9871562 -2.4714197 -2.4131231
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.4949854779112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0935324668884274
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.33098243871595
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.91473032615251
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.27070095935728
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.96737765452928
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1652 -2.9871562 -2.4714197 -2.4131231
|
|
1653 -2.9871562 -2.4714197 -2.4500803
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.33098243871595
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.91473032615251
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.241893279936
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.78334926339486
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1653 -2.9871562 -2.4714197 -2.4500803
|
|
1654 -2.9871562 -2.4714197 -2.4655428
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.41077113548186
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.58289376442628
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1654 -2.9871562 -2.4714197 -2.4655428
|
|
1655 -2.9871562 -2.4714197 -2.4683223
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.64134974360247
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.972303231466143
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1655 -2.9871562 -2.4714197 -2.4683223
|
|
1656 -2.9871562 -2.4714197 -2.4739629
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.47396293244314
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 370
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01762646713897
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.4145590535551
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1656 -2.9871562 -2.4739629 -2.4739629
|
|
1657 -2.9871562 -2.4739629 -2.47647
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.47647000740908
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 371
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80623258868343
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50073292986383
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.80638530770427
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.41947159306039
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1657 -2.9871562 -2.47647 -2.47647
|
|
1658 -2.9871562 -2.47647 -2.4541469
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.80623258868343
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.50073292986383
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72333437720424
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.06102300475869
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.7615873269189
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.14926235269341
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1658 -2.9871562 -2.47647 -2.4541469
|
|
1659 -2.9871562 -2.47647 -2.4318808
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72333437720424
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.06102300475869
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.548666758933925
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.70049442025522
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1659 -2.9871562 -2.47647 -2.4318808
|
|
1660 -2.9871562 -2.47647 -2.467211
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2436.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.24272296507568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0256201386451842
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.27172728855819
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 0.0813508152961852
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1660 -2.9871562 -2.47647 -2.467211
|
|
1661 -2.9871562 -2.47647 -2.4667626
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.24272296507568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.0256201386451842
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.11692139505245
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.31449487127359
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1661 -2.9871562 -2.47647 -2.4667626
|
|
1662 -2.9871562 -2.47647 -2.4616534
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 0.109834313392658
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.30399232235216
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1662 -2.9871562 -2.47647 -2.4616534
|
|
1663 -2.9871562 -2.47647 -2.4471618
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09958864171057
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75573046180108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.00038189608603
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.77142339917519
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1663 -2.9871562 -2.47647 -2.4471618
|
|
1664 -2.9871562 -2.47647 -2.4588344
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.09958864171057
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.75573046180108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.44088740506594
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.25733234393924
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.37250555911486
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.34413278806537
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1664 -2.9871562 -2.47647 -2.4588344
|
|
1665 -2.9871562 -2.47647 -2.421037
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.44088740506594
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.25733234393924
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.55320945858736
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.29087889112529
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1665 -2.9871562 -2.47647 -2.421037
|
|
1666 -2.9871562 -2.47647 -2.4528968
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68984863638659
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46641751066677
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.63580374598284
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.44763776794903
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1666 -2.9871562 -2.47647 -2.4528968
|
|
1667 -2.9871562 -2.47647 -2.4670904
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68984863638659
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46641751066677
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20964491128483
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.4096286090877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.14378951549092
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.47022236910128
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1667 -2.9871562 -2.47647 -2.4670904
|
|
1668 -2.9871562 -2.47647 -2.4577131
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.20964491128483
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.4096286090877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.5014714018387
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.59029105847078
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1668 -2.9871562 -2.47647 -2.4577131
|
|
1669 -2.9871562 -2.47647 -2.4509308
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54554458140013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.70140816731585
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.44731051205275
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.607225735618
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1669 -2.9871562 -2.47647 -2.4509308
|
|
1670 -2.9871562 -2.47647 -2.368799
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54554458140013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.70140816731585
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.48661756673281
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.73395479862886
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1670 -2.9871562 -2.47647 -2.368799
|
|
1671 -2.9871562 -2.47647 -2.4071873
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49348578610842
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.80821938893861
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.45325187602465
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.81180926940507
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1671 -2.9871562 -2.47647 -2.4071873
|
|
1672 -2.9871562 -2.47647 -2.4801572
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.48015720214087
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 372
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.4949854779112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0935324668884274
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.40067303656217
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.147239625453949
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1672 -2.9871562 -2.4801572 -2.4801572
|
|
1673 -2.9871562 -2.4801572 -2.4008324
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.4949854779112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0935324668884274
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01815503238536
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.72729808064798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.03411150573588
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.82439221116403
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1673 -2.9871562 -2.4801572 -2.4008324
|
|
1674 -2.9871562 -2.4801572 -2.4671513
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.01815503238536
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.72729808064798
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.131702781107
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31063791431484
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1418738488217
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.22159374870357
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1674 -2.9871562 -2.4801572 -2.4671513
|
|
1675 -2.9871562 -2.4801572 -2.45394
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.131702781107
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.31063791431484
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63001570582171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83223057957987
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.55264944910784
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.74963378878931
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1675 -2.9871562 -2.4801572 -2.45394
|
|
1676 -2.9871562 -2.4801572 -2.471715
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.63001570582171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.83223057957987
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.18523547410527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.96640520474976
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.18107619046727
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 2.05504829070633
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1676 -2.9871562 -2.4801572 -2.471715
|
|
1677 -2.9871562 -2.4801572 -2.4578969
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.18523547410527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.96640520474976
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 6.96789559403106
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.43197524465618
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1677 -2.9871562 -2.4801572 -2.4578969
|
|
1678 -2.9871562 -2.4801572 -2.47917
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.30100279251004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.47468527879977
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.35422850051785
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.41203050937915
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1678 -2.9871562 -2.4801572 -2.47917
|
|
1679 -2.9871562 -2.4801572 -2.4944438
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.49444375028856
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 373
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.09398345032379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52802731529703
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 7.04742242375061
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.46128811375131
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1679 -2.9871562 -2.4944438 -2.4944438
|
|
1680 -2.9871562 -2.4944438 -2.4951883
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.49518834111784
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 374
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54554458140013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.70140816731585
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.58570396183607
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.74172507090701
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1680 -2.9871562 -2.4951883 -2.4951883
|
|
1681 -2.9871562 -2.4951883 -2.4893537
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54554458140013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.70140816731585
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.2237404827139
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.87990647527078
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1681 -2.9871562 -2.4951883 -2.4893537
|
|
1682 -2.9871562 -2.4951883 -2.479309
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.570630665222075
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.909747691858138
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.650206466117766
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.871615107763137
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1682 -2.9871562 -2.4951883 -2.479309
|
|
1683 -2.9871562 -2.4951883 -2.4679691
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.570630665222075
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.909747691858138
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.88550445357448
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.86145157786706
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1683 -2.9871562 -2.4951883 -2.4679691
|
|
1684 -2.9871562 -2.4951883 -2.4783619
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80623258868343
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50073292986383
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.79833728591091
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.45531866089334
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1684 -2.9871562 -2.4951883 -2.4783619
|
|
1685 -2.9871562 -2.4951883 -2.4870612
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.80623258868343
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.50073292986383
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6111590226346
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.22944378364413
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.6229970176869
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.18818654525607
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1685 -2.9871562 -2.4951883 -2.4870612
|
|
1686 -2.9871562 -2.4951883 -2.4878366
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.6111590226346
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.22944378364413
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11815181096249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44427507248187
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.15688115676098
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.3488747271564
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1686 -2.9871562 -2.4951883 -2.4878366
|
|
1687 -2.9871562 -2.4951883 -2.4767074
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.11815181096249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.44427507248187
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.71939723133384
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.890196736562579
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1687 -2.9871562 -2.4951883 -2.4767074
|
|
1688 -2.9871562 -2.4951883 -2.4786
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.24272296507568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0256201386451842
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.29355685789795
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 0.0588366866111876
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1688 -2.9871562 -2.4951883 -2.4786
|
|
1689 -2.9871562 -2.4951883 -2.4863956
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.24272296507568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.0256201386451842
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.39495646158125
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0706821441650366
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1689 -2.9871562 -2.4951883 -2.4863956
|
|
1690 -2.9871562 -2.4951883 -2.4654216
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.55128679433291
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.43494105663563
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1690 -2.9871562 -2.4951883 -2.4654216
|
|
1691 -2.9871562 -2.4951883 -2.4864511
|
|
Loop time of 3.57628e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11815181096249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44427507248187
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.16958295424633
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.50933714237475
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1691 -2.9871562 -2.4951883 -2.4864511
|
|
1692 -2.9871562 -2.4951883 -2.4732912
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.11815181096249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.44427507248187
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.48119956412737
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.65949252789216
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1692 -2.9871562 -2.4951883 -2.4732912
|
|
1693 -2.9871562 -2.4951883 -2.4663966
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.55546174207155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67337435429292
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 7.02145066538498
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.81503593894341
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1693 -2.9871562 -2.4951883 -2.4663966
|
|
1694 -2.9871562 -2.4951883 -2.487476
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.73327985008192
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.59383653754159
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1694 -2.9871562 -2.4951883 -2.487476
|
|
1695 -2.9871562 -2.4951883 -2.4784214
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.131702781107
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31063791431484
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.0656125787755
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.24207219995556
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1695 -2.9871562 -2.4951883 -2.4784214
|
|
1696 -2.9871562 -2.4951883 -2.4504695
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.131702781107
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.31063791431484
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.66362923859236
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.65359488671022
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.59307392119047
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.58392617647844
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1696 -2.9871562 -2.4951883 -2.4504695
|
|
1697 -2.9871562 -2.4951883 -2.4522836
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.66362923859236
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.65359488671022
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.2245931927334
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.61430882160859
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1697 -2.9871562 -2.4951883 -2.4522836
|
|
1698 -2.9871562 -2.4951883 -2.491508
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68984863638659
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46641751066677
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.7109760272481
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.49060356155865
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1698 -2.9871562 -2.4951883 -2.491508
|
|
1699 -2.9871562 -2.4951883 -2.4946728
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68984863638659
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46641751066677
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.51557409285624
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75448479218613
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.54187380789835
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.69490446610581
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1699 -2.9871562 -2.4951883 -2.4946728
|
|
1700 -2.9871562 -2.4951883 -2.4883114
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.51557409285624
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.75448479218613
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7265060384922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.84549867293901
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.738069279974
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.92660813710756
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1700 -2.9871562 -2.4951883 -2.4883114
|
|
1701 -2.9871562 -2.4951883 -2.4841252
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7265060384922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.84549867293901
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1148146752378
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.54698911065027
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.146871400263
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.57325408810541
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1701 -2.9871562 -2.4951883 -2.4841252
|
|
1702 -2.9871562 -2.4951883 -2.4978344
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.49783441463249
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 375
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.28501934766331
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.68072371049059
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1702 -2.9871562 -2.4978344 -2.4978344
|
|
1703 -2.9871562 -2.4978344 -2.4860441
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.04039912541561
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.56148483698564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 1.1005728276556
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.64032372181611
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1703 -2.9871562 -2.4978344 -2.4860441
|
|
1704 -2.9871562 -2.4978344 -2.4779233
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 1.04039912541561
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.56148483698564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.44717097996789
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.51531081145007
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.43005772351342
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.48158835118014
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1704 -2.9871562 -2.4978344 -2.4779233
|
|
1705 -2.9871562 -2.4978344 -2.4828354
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.44717097996789
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.51531081145007
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.131702781107
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31063791431484
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.0923128608723
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.23189141668377
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1705 -2.9871562 -2.4978344 -2.4828354
|
|
1706 -2.9871562 -2.4978344 -2.4607988
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.131702781107
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.31063791431484
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01011228838607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6700352584736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.09560692587539
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.68280859345361
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1706 -2.9871562 -2.4978344 -2.4607988
|
|
1707 -2.9871562 -2.4978344 -2.4964112
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.01011228838607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.6700352584736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.66362923859236
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.65359488671022
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.73428105591414
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.70619242136674
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1707 -2.9871562 -2.4978344 -2.4964112
|
|
1708 -2.9871562 -2.4978344 -2.4791472
|
|
Loop time of 7.89165e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.66362923859236
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.65359488671022
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07343188841992
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85961672446793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.15914738495999
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.81917400739258
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1708 -2.9871562 -2.4978344 -2.4791472
|
|
1709 -2.9871562 -2.4978344 -2.4802019
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.84254707057468
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.912364717233509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.87132241685382
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.825371380555958
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1709 -2.9871562 -2.4978344 -2.4802019
|
|
1710 -2.9871562 -2.4978344 -2.4697481
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.84254707057468
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.912364717233509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63001570582171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83223057957987
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.63323100685854
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.85240044566492
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1710 -2.9871562 -2.4978344 -2.4697481
|
|
1711 -2.9871562 -2.4978344 -2.4944899
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.63001570582171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.83223057957987
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.0241800693576
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.39118226684627
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1711 -2.9871562 -2.4978344 -2.4944899
|
|
1712 -2.9871562 -2.4978344 -2.4952603
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x -0.0669728040695003
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.44679752912783
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1712 -2.9871562 -2.4978344 -2.4952603
|
|
1713 -2.9871562 -2.4978344 -2.4749258
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.44088740506594
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.25733234393924
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.37793935695116
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.30804768312305
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1713 -2.9871562 -2.4978344 -2.4749258
|
|
1714 -2.9871562 -2.4978344 -2.4536803
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.44088740506594
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.25733234393924
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.08689599949867
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.81755102032586
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.15777814108879
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.88041102045937
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1714 -2.9871562 -2.4978344 -2.4536803
|
|
1715 -2.9871562 -2.4978344 -2.4575964
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.08689599949867
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.81755102032586
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0739950656890791
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.67012049718035
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 0.0431623816490095
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.68648581071032
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1715 -2.9871562 -2.4978344 -2.4575964
|
|
1716 -2.9871562 -2.4978344 -2.5025606
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.50256055701607
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 376
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69106418092681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920749815214004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.72476402719451
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.906897528875198
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1716 -2.9871562 -2.5025606 -2.5025606
|
|
1717 -2.9871562 -2.5025606 -2.4953997
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.96878697831622
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.53832680717936
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.98550258834353
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.47227353588572
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1717 -2.9871562 -2.5025606 -2.4953997
|
|
1718 -2.9871562 -2.5025606 -2.5033651
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.50336514283327
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 377
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.01956139205791
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.33509240068491
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1718 -2.9871562 -2.5033651 -2.5033651
|
|
1719 -2.9871562 -2.5033651 -2.5022008
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.984874358970454
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.19249844062656
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.965262642700007
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.22464752900928
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1719 -2.9871562 -2.5033651 -2.5022008
|
|
1720 -2.9871562 -2.5033651 -2.5069915
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.50699147459164
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 378
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.44717097996789
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.51531081145007
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.39928246258813
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.60194510166842
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1720 -2.9871562 -2.5069915 -2.5069915
|
|
1721 -2.9871562 -2.5069915 -2.4868277
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.44717097996789
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.51531081145007
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.89668607353508
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.86551007005074
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1721 -2.9871562 -2.5069915 -2.4868277
|
|
1722 -2.9871562 -2.5069915 -2.5060709
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.17336812098237
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.9709445872075
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1722 -2.9871562 -2.5069915 -2.5060709
|
|
1723 -2.9871562 -2.5069915 -2.4713897
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.56329734165441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.72885418696535
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.49549213487875
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.75434667630327
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1723 -2.9871562 -2.5069915 -2.4713897
|
|
1724 -2.9871562 -2.5069915 -2.5024893
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.56329734165441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.72885418696535
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2292649034519
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.913150580633014
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.20556546488
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.955296619642108
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1724 -2.9871562 -2.5069915 -2.5024893
|
|
1725 -2.9871562 -2.5069915 -2.5070767
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.50707673760221
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 379
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.18523547410527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.96640520474976
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.21123574733296
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 2.02760801694458
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1725 -2.9871562 -2.5070767 -2.5070767
|
|
1726 -2.9871562 -2.5070767 -2.4999908
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.18523547410527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.96640520474976
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89080204048797
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.962413962591011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.94979257860824
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.918976565111
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1726 -2.9871562 -2.5070767 -2.4999908
|
|
1727 -2.9871562 -2.5070767 -2.4975829
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89080204048797
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.962413962591011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72333437720424
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.06102300475869
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.6418524078477
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.14254684041772
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1727 -2.9871562 -2.5070767 -2.4975829
|
|
1728 -2.9871562 -2.5070767 -2.4560799
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72333437720424
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.06102300475869
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.31808795690099
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.6091846699019
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.22073697804967
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.624910497119
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1728 -2.9871562 -2.5070767 -2.4560799
|
|
1729 -2.9871562 -2.5070767 -2.4900357
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.31808795690099
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.6091846699019
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.586355228820705
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.76345570060113
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1729 -2.9871562 -2.5070767 -2.4900357
|
|
1730 -2.9871562 -2.5070767 -2.504178
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.25063434282647
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.79518518827027
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1730 -2.9871562 -2.5070767 -2.504178
|
|
1731 -2.9871562 -2.5070767 -2.4664951
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95269535421668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50253551358148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.87296666740714
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.47512785548135
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1731 -2.9871562 -2.5070767 -2.4664951
|
|
1732 -2.9871562 -2.5070767 -2.4621364
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.95269535421668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.50253551358148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.20556546488
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.955296619642108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.2914436940212
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.94780113290581
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1732 -2.9871562 -2.5070767 -2.4621364
|
|
1733 -2.9871562 -2.5070767 -2.4925868
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.20556546488
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.955296619642108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.29556680996629
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.61288714354236
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1733 -2.9871562 -2.5070767 -2.4925868
|
|
1734 -2.9871562 -2.5070767 -2.4840706
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.59896482069265
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.40544650879169
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1734 -2.9871562 -2.5070767 -2.4840706
|
|
1735 -2.9871562 -2.5070767 -2.4956993
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01815503238536
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.72729808064798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.11439363359309
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.76781226369241
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1735 -2.9871562 -2.5070767 -2.4956993
|
|
1736 -2.9871562 -2.5070767 -2.4867735
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.01815503238536
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.72729808064798
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.65343800981474
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85940663787225
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.7366381545825
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.9062090751777
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1736 -2.9871562 -2.5070767 -2.4867735
|
|
1737 -2.9871562 -2.5070767 -2.4949589
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.65343800981474
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85940663787225
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95269535421668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50253551358148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.86517718672095
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.4484424387829
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1737 -2.9871562 -2.5070767 -2.4949589
|
|
1738 -2.9871562 -2.5070767 -2.4022901
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.95269535421668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.50253551358148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.11262856165276
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.76798061511583
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1738 -2.9871562 -2.5070767 -2.4022901
|
|
1739 -2.9871562 -2.5070767 -2.4868289
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.4949854779112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0935324668884274
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.43579446552869
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.0599062919616696
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1739 -2.9871562 -2.5070767 -2.4868289
|
|
1740 -2.9871562 -2.5070767 -2.495524
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.4949854779112
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0935324668884274
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.45325187602465
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.81180926940507
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.38434524693911
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.87584792754716
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1740 -2.9871562 -2.5070767 -2.495524
|
|
1741 -2.9871562 -2.5070767 -2.4758131
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 37 x ${x0}
|
|
set atom 37 x 8.45325187602465
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 37 y ${y0}
|
|
set atom 37 y 1.81180926940507
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.44717097996789
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.51531081145007
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.49922751902657
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.52039463465411
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1741 -2.9871562 -2.5070767 -2.4758131
|
|
1742 -2.9871562 -2.5070767 -2.50704
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.50703999488522
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 380
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.21577291567536
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.88364169976777
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1742 -2.9871562 -2.50704 -2.50704
|
|
1743 -2.9871562 -2.50704 -2.4864035
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.146871400263
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.57325408810541
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.179004168894
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.54793795699045
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1743 -2.9871562 -2.50704 -2.4864035
|
|
1744 -2.9871562 -2.50704 -2.5043968
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.146871400263
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.57325408810541
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.55546174207155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67337435429292
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.58555344500963
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.67622888033586
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1744 -2.9871562 -2.50704 -2.5043968
|
|
1745 -2.9871562 -2.50704 -2.5077444
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.50774435236207
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 381
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.46272479374619
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.52176010554034
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1745 -2.9871562 -2.5077444 -2.5077444
|
|
1746 -2.9871562 -2.5077444 -2.4842149
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.18523547410527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.96640520474976
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.13245429753819
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.95444226644104
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1746 -2.9871562 -2.5077444 -2.4842149
|
|
1747 -2.9871562 -2.5077444 -2.4931409
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.18523547410527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.96640520474976
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.359936702635
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46727336184016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.29028950968
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.46599212423793
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1747 -2.9871562 -2.5077444 -2.4931409
|
|
1748 -2.9871562 -2.5077444 -2.5131324
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.51313236168515
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 382
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9666222687482
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61283609026834
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.95934512574664
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.55919981354639
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1748 -2.9871562 -2.5131324 -2.5131324
|
|
1749 -2.9871562 -2.5131324 -2.4823152
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.9666222687482
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.61283609026834
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.07584694067344
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00976005792616981
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 1.9799972716938
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 0.0391841888427653
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1749 -2.9871562 -2.5131324 -2.4823152
|
|
1750 -2.9871562 -2.5131324 -2.4891337
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.07584694067344
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 0.00976005792616981
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.87741336464225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.4556893421792
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.89040735601722
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.45623155371179
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1750 -2.9871562 -2.5131324 -2.4891337
|
|
1751 -2.9871562 -2.5131324 -2.5131777
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.51317767501475
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 383
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.07584694067344
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00976005792616981
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.01925012508735
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y -0.0608327627182089
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1751 -2.9871562 -2.5131777 -2.5131777
|
|
1752 -2.9871562 -2.5131777 -2.4877403
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.07584694067344
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 0.00976005792616981
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95269535421668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50253551358148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 5.03468200802146
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.49622348898813
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1752 -2.9871562 -2.5131777 -2.4877403
|
|
1753 -2.9871562 -2.5131777 -2.4439886
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.95269535421668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.50253551358148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.12744101880885
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56631985441675
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.16058630346156
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.6310257031106
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1753 -2.9871562 -2.5131777 -2.4439886
|
|
1754 -2.9871562 -2.5131777 -2.4672605
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.12744101880885
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.56631985441675
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.84470409114352
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.3224795452505
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1754 -2.9871562 -2.5131777 -2.4672605
|
|
1755 -2.9871562 -2.5131777 -2.5059608
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.48630534807111
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.6640052752031
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1755 -2.9871562 -2.5131777 -2.5059608
|
|
1756 -2.9871562 -2.5131777 -2.4966953
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.31808795690099
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.6091846699019
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.29518801927129
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.52495191042619
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1756 -2.9871562 -2.5131777 -2.4966953
|
|
1757 -2.9871562 -2.5131777 -2.5082252
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.31808795690099
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.6091846699019
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.24185213247205
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0017435908317541
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1757 -2.9871562 -2.5131777 -2.5082252
|
|
1758 -2.9871562 -2.5131777 -2.4994849
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6111590226346
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.22944378364413
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.6423678119832
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.1521979640755
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1758 -2.9871562 -2.5131777 -2.4994849
|
|
1759 -2.9871562 -2.5131777 -2.4885771
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.6111590226346
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.22944378364413
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.10620518366204
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.92054145715303
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1759 -2.9871562 -2.5131777 -2.4885771
|
|
1760 -2.9871562 -2.5131777 -2.51041
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.56329734165441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.72885418696535
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.57615352709066
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.69412200017107
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1760 -2.9871562 -2.5131777 -2.51041
|
|
1761 -2.9871562 -2.5131777 -2.5067127
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.56329734165441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.72885418696535
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.04039912541561
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.56148483698564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 0.953809681731986
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.54686884825426
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1761 -2.9871562 -2.5131777 -2.5067127
|
|
1762 -2.9871562 -2.5131777 -2.5005611
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 1.04039912541561
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.56148483698564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.31485514084207
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.48211188261705
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1762 -2.9871562 -2.5131777 -2.5005611
|
|
1763 -2.9871562 -2.5131777 -2.4480728
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.00634393094875
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.340197693482
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1763 -2.9871562 -2.5131777 -2.4480728
|
|
1764 -2.9871562 -2.5131777 -2.5101476
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.37088978130592
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86757599494523
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.45367610294594
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.92353616139955
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1764 -2.9871562 -2.5131777 -2.5101476
|
|
1765 -2.9871562 -2.5131777 -2.4996012
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 35 x ${x0}
|
|
set atom 35 x 7.37088978130592
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 35 y ${y0}
|
|
set atom 35 y 1.86757599494523
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.07584694067344
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00976005792616981
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.02568246761665
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y -0.0245615839958273
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1765 -2.9871562 -2.5131777 -2.4996012
|
|
1766 -2.9871562 -2.5131777 -2.5020362
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.07584694067344
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 0.00976005792616981
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.44088740506594
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.25733234393924
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.49737423816149
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.2278668593201
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1766 -2.9871562 -2.5131777 -2.5020362
|
|
1767 -2.9871562 -2.5131777 -2.5163058
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.51630583929691
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 384
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.12267636696206
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.52439054575229
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1767 -2.9871562 -2.5163058 -2.5163058
|
|
1768 -2.9871562 -2.5163058 -2.4943738
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.32352469681817
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 0.060698032379154
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1768 -2.9871562 -2.5163058 -2.4943738
|
|
1769 -2.9871562 -2.5163058 -2.4944021
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.94485397298328
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.37426927007731
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1769 -2.9871562 -2.5163058 -2.4944021
|
|
1770 -2.9871562 -2.5163058 -2.5119426
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80623258868343
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50073292986383
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.76017001191265
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.43133811489572
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1770 -2.9871562 -2.5163058 -2.5119426
|
|
1771 -2.9871562 -2.5163058 -2.4825077
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.80623258868343
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.50073292986383
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.25757455269204
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.80100779099595
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1771 -2.9871562 -2.5163058 -2.4825077
|
|
1772 -2.9871562 -2.5163058 -2.5014542
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63001570582171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83223057957987
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.64265966295977
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.75750827761988
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1772 -2.9871562 -2.5163058 -2.5014542
|
|
1773 -2.9871562 -2.5163058 -2.5144034
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.63001570582171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.83223057957987
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.08689599949867
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.81755102032586
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.16288858372719
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.74496568793221
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1773 -2.9871562 -2.5163058 -2.5144034
|
|
1774 -2.9871562 -2.5163058 -2.5320121
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.53201208215228
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 385
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69106418092681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920749815214004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.67234798868133
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.861188097703781
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1774 -2.9871562 -2.5320121 -2.5320121
|
|
1775 -2.9871562 -2.5320121 -2.5237006
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.131702781107
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31063791431484
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1819606308003
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.34119096912441
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1775 -2.9871562 -2.5320121 -2.5237006
|
|
1776 -2.9871562 -2.5320121 -2.5240688
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.131702781107
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.31063791431484
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.19809427340241
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.85901639840669
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1776 -2.9871562 -2.5320121 -2.5240688
|
|
1777 -2.9871562 -2.5320121 -2.4892408
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71264111001922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37165092147884
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.75564029415084
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.43244019664821
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1777 -2.9871562 -2.5320121 -2.4892408
|
|
1778 -2.9871562 -2.5320121 -2.524711
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.89040735601722
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45623155371179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.87680812715827
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.54021814600458
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1778 -2.9871562 -2.5320121 -2.524711
|
|
1779 -2.9871562 -2.5320121 -2.5187854
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.89040735601722
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.45623155371179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54554458140013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.70140816731585
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.53200154780028
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.64820042414797
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1779 -2.9871562 -2.5320121 -2.5187854
|
|
1780 -2.9871562 -2.5320121 -2.5194447
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54554458140013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.70140816731585
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.6195641326773
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.41088972416187
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1780 -2.9871562 -2.5320121 -2.5194447
|
|
1781 -2.9871562 -2.5320121 -2.5154263
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.90123786567985
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.84607984992364
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1781 -2.9871562 -2.5320121 -2.5154263
|
|
1782 -2.9871562 -2.5320121 -2.5313315
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78193971434718
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31736352361736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.83009337702876
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.31730835355816
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1782 -2.9871562 -2.5320121 -2.5313315
|
|
1783 -2.9871562 -2.5320121 -2.5235009
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78193971434718
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.31736352361736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09545654971154
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37382508434351
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.04626440722497
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.31296929039057
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1783 -2.9871562 -2.5320121 -2.5235009
|
|
1784 -2.9871562 -2.5320121 -2.5169016
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 98 x ${x0}
|
|
set atom 98 x 9.09545654971154
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 98 y ${y0}
|
|
set atom 98 y 8.37382508434351
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9666222687482
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61283609026834
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.96121762950412
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.71035056466028
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1784 -2.9871562 -2.5320121 -2.5169016
|
|
1785 -2.9871562 -2.5320121 -2.5247046
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.9666222687482
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.61283609026834
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63001570582171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83223057957987
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.58208489298602
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.82815018864969
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1785 -2.9871562 -2.5320121 -2.5247046
|
|
1786 -2.9871562 -2.5320121 -2.5307212
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.63001570582171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.83223057957987
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63001570582171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.83223057957987
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.59829139590045
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.77385951253275
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1786 -2.9871562 -2.5320121 -2.5307212
|
|
1787 -2.9871562 -2.5320121 -2.5340111
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.53401108393171
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 386
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.65343800981474
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85940663787225
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.61068279941511
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.94007375213006
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1787 -2.9871562 -2.5340111 -2.5340111
|
|
1788 -2.9871562 -2.5340111 -2.4914221
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.65343800981474
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85940663787225
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.24992654084723
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 0.103712129592905
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1788 -2.9871562 -2.5340111 -2.4914221
|
|
1789 -2.9871562 -2.5340111 -2.5171975
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78193971434718
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31736352361736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.85504639664775
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.33264021791515
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1789 -2.9871562 -2.5340111 -2.5171975
|
|
1790 -2.9871562 -2.5340111 -2.5161286
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78193971434718
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.31736352361736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6911063273601
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.45732250158982
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.6063891251735
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.43152117674546
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1790 -2.9871562 -2.5340111 -2.5161286
|
|
1791 -2.9871562 -2.5340111 -2.5028867
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 10.6911063273601
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.45732250158982
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95269535421668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50253551358148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.85977686285316
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.4265338456051
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1791 -2.9871562 -2.5340111 -2.5028867
|
|
1792 -2.9871562 -2.5340111 -2.3593919
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.95269535421668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.50253551358148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.15111655909569
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52915453449718
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.11199482399971
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.51146558062068
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1792 -2.9871562 -2.5340111 -2.3593919
|
|
1793 -2.9871562 -2.5340111 -2.5214786
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2436.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.15111655909569
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.52915453449718
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.146871400263
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.57325408810541
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.1301814798376
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.49219125861093
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1793 -2.9871562 -2.5340111 -2.5214786
|
|
1794 -2.9871562 -2.5340111 -2.5207245
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.146871400263
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.57325408810541
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.42002700646134
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.50465547983844
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1794 -2.9871562 -2.5340111 -2.5207245
|
|
1795 -2.9871562 -2.5340111 -2.5289775
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.4949854779112
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0935324668884274
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.49153032778379
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.0782125592231747
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1795 -2.9871562 -2.5340111 -2.5289775
|
|
1796 -2.9871562 -2.5340111 -2.5354724
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.53547244005368
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 387
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.6009168970563
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.937610264528124
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.53957323908587
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 1.03376293967995
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1796 -2.9871562 -2.5354724 -2.5354724
|
|
1797 -2.9871562 -2.5354724 -2.4931108
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.31808795690099
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.6091846699019
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.32838350295583
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.60614974444109
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1797 -2.9871562 -2.5354724 -2.4931108
|
|
1798 -2.9871562 -2.5354724 -2.5346971
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.31808795690099
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.6091846699019
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.5212953909136
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0502413988113403
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1798 -2.9871562 -2.5354724 -2.5346971
|
|
1799 -2.9871562 -2.5354724 -2.5206127
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6111590226346
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.22944378364413
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.5878455599004
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.28117802846759
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1799 -2.9871562 -2.5354724 -2.5206127
|
|
1800 -2.9871562 -2.5354724 -2.5375404
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.5375403551196
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 388
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.33098243871595
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.91473032615251
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.31596373716261
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.83819601914949
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1800 -2.9871562 -2.5375404 -2.5375404
|
|
1801 -2.9871562 -2.5375404 -2.5390685
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.53906853725655
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 389
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.70629324554741
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.897528763521045
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1801 -2.9871562 -2.5390685 -2.5390685
|
|
1802 -2.9871562 -2.5390685 -2.5227815
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.146871400263
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.57325408810541
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.1318718437216
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.48601099604532
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1802 -2.9871562 -2.5390685 -2.5227815
|
|
1803 -2.9871562 -2.5390685 -2.5244269
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.146871400263
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.57325408810541
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.31808795690099
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.6091846699019
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.36902109145681
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.5719395155211
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1803 -2.9871562 -2.5390685 -2.5244269
|
|
1804 -2.9871562 -2.5390685 -2.5306213
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.31808795690099
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.6091846699019
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54407576480333
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.66106940074097
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.59269353309099
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.58151417536866
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1804 -2.9871562 -2.5390685 -2.5306213
|
|
1805 -2.9871562 -2.5390685 -2.5119458
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54407576480333
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.66106940074097
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.65343800981474
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85940663787225
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.64682299097014
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.94914935799936
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1805 -2.9871562 -2.5390685 -2.5119458
|
|
1806 -2.9871562 -2.5390685 -2.500222
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.65343800981474
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85940663787225
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 7.9730439126382
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.29894748844202
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1806 -2.9871562 -2.5390685 -2.500222
|
|
1807 -2.9871562 -2.5390685 -2.5216719
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.9666222687482
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.61283609026834
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.94641846377841
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.67712874764368
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1807 -2.9871562 -2.5390685 -2.5216719
|
|
1808 -2.9871562 -2.5390685 -2.541029
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.5410289675105
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 390
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.94641846377841
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67712874764368
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.87159434516421
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.60688097828791
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1808 -2.9871562 -2.541029 -2.541029
|
|
1809 -2.9871562 -2.541029 -2.4854308
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.94641846377841
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.67712874764368
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.04039912541561
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.56148483698564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 1.10637924988918
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.49794350807863
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1809 -2.9871562 -2.541029 -2.4854308
|
|
1810 -2.9871562 -2.541029 -2.5234507
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 1.04039912541561
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.56148483698564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.98288409669391
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.79886004897454
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1810 -2.9871562 -2.541029 -2.5234507
|
|
1811 -2.9871562 -2.541029 -2.5340777
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.90086858232013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.85332814427712
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.82827498872272
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.46438046611842
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1811 -2.9871562 -2.541029 -2.5340777
|
|
1812 -2.9871562 -2.541029 -2.5188594
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.523390586772823
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.86584377261499
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1812 -2.9871562 -2.541029 -2.5188594
|
|
1813 -2.9871562 -2.541029 -2.5182184
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.04039912541561
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.56148483698564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 1.12589649279766
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.54788522665697
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1813 -2.9871562 -2.541029 -2.5182184
|
|
1814 -2.9871562 -2.541029 -2.5360361
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 1.04039912541561
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.56148483698564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.44764589826193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32563534893091
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.536132176319028
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.38413363613184
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1814 -2.9871562 -2.541029 -2.5360361
|
|
1815 -2.9871562 -2.541029 -2.5182613
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.44764589826193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.32563534893091
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.75146712898552
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.881888659704059
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1815 -2.9871562 -2.541029 -2.5182613
|
|
1816 -2.9871562 -2.541029 -2.5317059
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.07584694067344
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00976005792616981
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 1.98588935772285
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y -0.0010746359825216
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1816 -2.9871562 -2.541029 -2.5317059
|
|
1817 -2.9871562 -2.541029 -2.5218384
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.07584694067344
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 0.00976005792616981
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.23539362032624
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.45632248249316
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1817 -2.9871562 -2.541029 -2.5218384
|
|
1818 -2.9871562 -2.541029 -2.5244965
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.08199476042
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.82129533263543
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1818 -2.9871562 -2.541029 -2.5244965
|
|
1819 -2.9871562 -2.541029 -2.5226732
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49922751902657
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52039463465411
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.4633318614872
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.51845455115039
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1819 -2.9871562 -2.541029 -2.5226732
|
|
1820 -2.9871562 -2.541029 -2.5395864
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.49922751902657
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.52039463465411
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.77720305243616
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.73006766194269
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1820 -2.9871562 -2.541029 -2.5395864
|
|
1821 -2.9871562 -2.541029 -2.5193222
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.05071701088592
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.41448885120449
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1821 -2.9871562 -2.541029 -2.5193222
|
|
1822 -2.9871562 -2.541029 -2.5309825
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.32339063961717
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.84028247973985
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1822 -2.9871562 -2.541029 -2.5309825
|
|
1823 -2.9871562 -2.541029 -2.5197912
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.98550258834353
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47227353588572
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.99108362157336
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.47729490534296
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1823 -2.9871562 -2.541029 -2.5197912
|
|
1824 -2.9871562 -2.541029 -2.5409025
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.98550258834353
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.47227353588572
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.24272296507568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0256201386451842
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.14610737641067
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 0.0944638848304869
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1824 -2.9871562 -2.541029 -2.5409025
|
|
1825 -2.9871562 -2.541029 -2.4957967
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.24272296507568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.0256201386451842
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.54929796853925
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.83281788392198
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1825 -2.9871562 -2.541029 -2.4957967
|
|
1826 -2.9871562 -2.541029 -2.4605601
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.99518160540611
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.952992590177384
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.98599239308387
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.925951715219346
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1826 -2.9871562 -2.541029 -2.4605601
|
|
1827 -2.9871562 -2.541029 -2.5451196
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.54511963377463
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 391
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09545654971154
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37382508434351
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.04594708401711
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.40107831872995
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1827 -2.9871562 -2.5451196 -2.5451196
|
|
1828 -2.9871562 -2.5451196 -2.5303693
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 98 x ${x0}
|
|
set atom 98 x 9.09545654971154
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 98 y ${y0}
|
|
set atom 98 y 8.37382508434351
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 7.0770720032756
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.75781829329827
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1828 -2.9871562 -2.5451196 -2.5303693
|
|
1829 -2.9871562 -2.5451196 -2.4839984
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.45588709512617
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.57183984463411
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1829 -2.9871562 -2.5451196 -2.4839984
|
|
1830 -2.9871562 -2.5451196 -2.5421241
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.22927008628407
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.77664699120653
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1830 -2.9871562 -2.5451196 -2.5421241
|
|
1831 -2.9871562 -2.5451196 -2.5412552
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6911063273601
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.45732250158982
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.6718435128383
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.40470645373063
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1831 -2.9871562 -2.5451196 -2.5412552
|
|
1832 -2.9871562 -2.5451196 -2.52658
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 10.6911063273601
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.45732250158982
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.20143455902444
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.90381513021058
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1832 -2.9871562 -2.5451196 -2.52658
|
|
1833 -2.9871562 -2.5451196 -2.535609
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95269535421668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50253551358148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.96236024736701
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.44546908492013
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1833 -2.9871562 -2.5451196 -2.535609
|
|
1834 -2.9871562 -2.5451196 -2.4635655
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.95269535421668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.50253551358148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7265060384922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.84549867293901
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.6857234438114
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.75850278518266
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1834 -2.9871562 -2.5451196 -2.4635655
|
|
1835 -2.9871562 -2.5451196 -2.5099441
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7265060384922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.84549867293901
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.35778102079298
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.53211250250536
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1835 -2.9871562 -2.5451196 -2.5099441
|
|
1836 -2.9871562 -2.5451196 -2.5369734
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.31794871170731
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.59519058411319
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1836 -2.9871562 -2.5451196 -2.5369734
|
|
1837 -2.9871562 -2.5451196 -2.5336355
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.29028950968
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46599212423793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.209429288294
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.4327117516183
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1837 -2.9871562 -2.5451196 -2.5336355
|
|
1838 -2.9871562 -2.5451196 -2.5218619
|
|
Loop time of 7.98702e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.29028950968
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.46599212423793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.5878455599004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28117802846759
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.5382596333677
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.3042393158707
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1838 -2.9871562 -2.5451196 -2.5218619
|
|
1839 -2.9871562 -2.5451196 -2.5366804
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.5878455599004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.28117802846759
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74727117021515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50648560062877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.81043250759079
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.55555092827312
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1839 -2.9871562 -2.5451196 -2.5366804
|
|
1840 -2.9871562 -2.5451196 -2.5128816
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.74727117021515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.50648560062877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.94978266039535
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.78001506301263
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1840 -2.9871562 -2.5451196 -2.5128816
|
|
1841 -2.9871562 -2.5451196 -2.5414457
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.2219241146108
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.69119696589807
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1841 -2.9871562 -2.5451196 -2.5414457
|
|
1842 -2.9871562 -2.5451196 -2.5309078
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.29028950968
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46599212423793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.3734088186285
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.49223192469112
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1842 -2.9871562 -2.5451196 -2.5309078
|
|
1843 -2.9871562 -2.5451196 -2.5321419
|
|
Loop time of 7.89165e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.29028950968
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.46599212423793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.93561546444236
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.93322390290597
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1843 -2.9871562 -2.5451196 -2.5321419
|
|
1844 -2.9871562 -2.5451196 -2.509483
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.8951647126609
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.85868977280953
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.35422850051785
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41203050937915
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.43774528900052
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.39252740469241
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1844 -2.9871562 -2.5451196 -2.509483
|
|
1845 -2.9871562 -2.5451196 -2.5423623
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.35422850051785
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.41203050937915
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.54070384342442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.62746680920321
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.54245040256749
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.69577145521838
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1845 -2.9871562 -2.5451196 -2.5423623
|
|
1846 -2.9871562 -2.5451196 -2.5015613
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.54070384342442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.62746680920321
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.65179794033003
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.75131498927041
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1846 -2.9871562 -2.5451196 -2.5015613
|
|
1847 -2.9871562 -2.5451196 -2.4968246
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.16723856369363
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.46657561388278
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1847 -2.9871562 -2.5451196 -2.4968246
|
|
1848 -2.9871562 -2.5451196 -2.5443099
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.22711526790963
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.72155836386811
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1848 -2.9871562 -2.5451196 -2.5443099
|
|
1849 -2.9871562 -2.5451196 -2.5275731
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54407576480333
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.66106940074097
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.62414890685503
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.5805293159021
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1849 -2.9871562 -2.5451196 -2.5275731
|
|
1850 -2.9871562 -2.5451196 -2.4935326
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54407576480333
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.66106940074097
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7265060384922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.84549867293901
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.7464429696255
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.8231418528325
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1850 -2.9871562 -2.5451196 -2.4935326
|
|
1851 -2.9871562 -2.5451196 -2.5427637
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7265060384922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.84549867293901
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.74327242890482
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.64463998431131
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1851 -2.9871562 -2.5451196 -2.5427637
|
|
1852 -2.9871562 -2.5451196 -2.5351621
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.36129931608106
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0695984482765173
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1852 -2.9871562 -2.5451196 -2.5351621
|
|
1853 -2.9871562 -2.5451196 -2.5272068
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.20556546488
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.955296619642108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.1259036664028
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 1.01249249767098
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1853 -2.9871562 -2.5451196 -2.5272068
|
|
1854 -2.9871562 -2.5451196 -2.5379012
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.20556546488
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.955296619642108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01815503238536
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.72729808064798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.11479864715434
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.78606547089914
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1854 -2.9871562 -2.5451196 -2.5379012
|
|
1855 -2.9871562 -2.5451196 -2.5214245
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.01815503238536
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.72729808064798
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.98599239308387
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.925951715219346
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.99733357150108
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.847655673730699
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1855 -2.9871562 -2.5451196 -2.5214245
|
|
1856 -2.9871562 -2.5451196 -2.5105113
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.98599239308387
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.925951715219346
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.98599239308387
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.925951715219346
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.96855984646827
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.840420003640977
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1856 -2.9871562 -2.5451196 -2.5105113
|
|
1857 -2.9871562 -2.5451196 -2.5152494
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.98599239308387
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.925951715219346
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.44376786787283
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0436333179473877
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1857 -2.9871562 -2.5451196 -2.5152494
|
|
1858 -2.9871562 -2.5451196 -2.5446465
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.570630665222075
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.909747691858138
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1858 -2.9871562 -2.5451196 -2.5446465
|
|
1859 -2.9871562 -2.5451196 -2.54894
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.54894002023
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 392
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20964491128483
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.4096286090877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.12443485021153
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.3756039294269
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1859 -2.9871562 -2.54894 -2.54894
|
|
1860 -2.9871562 -2.54894 -2.5076652
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.20964491128483
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.4096286090877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.45546932934839
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46753717985414
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.38405916213114
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.46646676388048
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1860 -2.9871562 -2.54894 -2.5076652
|
|
1861 -2.9871562 -2.54894 -2.5448421
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.45546932934839
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.46753717985414
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71264111001922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37165092147884
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.72805533607437
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.34013342775402
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1861 -2.9871562 -2.54894 -2.5448421
|
|
1862 -2.9871562 -2.54894 -2.5451728
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7265060384922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.84549867293901
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.7174429615192
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.7909929790265
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1862 -2.9871562 -2.54894 -2.5451728
|
|
1863 -2.9871562 -2.54894 -2.5369124
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7265060384922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.84549867293901
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31596373716261
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83819601914949
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.24277633825209
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.91336518905229
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1863 -2.9871562 -2.54894 -2.5369124
|
|
1864 -2.9871562 -2.54894 -2.5312005
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31596373716261
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.83819601914949
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.40551712353002
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.42230179634357
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1864 -2.9871562 -2.54894 -2.5312005
|
|
1865 -2.9871562 -2.54894 -2.5192547
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.35099447487909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92307773015564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.30348613976556
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 1.88143332383698
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1865 -2.9871562 -2.54894 -2.5192547
|
|
1866 -2.9871562 -2.54894 -2.5443607
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.35099447487909
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 1.92307773015564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.28340689579354
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.80234350724351
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1866 -2.9871562 -2.54894 -2.5443607
|
|
1867 -2.9871562 -2.54894 -2.5181743
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.131702781107
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31063791431484
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.0944396618863
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.39338899768886
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1867 -2.9871562 -2.54894 -2.5181743
|
|
1868 -2.9871562 -2.54894 -2.5439368
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.131702781107
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.31063791431484
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.35422850051785
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41203050937915
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.42542308965588
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.36853936043048
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1868 -2.9871562 -2.54894 -2.5439368
|
|
1869 -2.9871562 -2.54894 -2.5465813
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.35422850051785
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.41203050937915
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 7.98981396554805
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.31956210054453
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1869 -2.9871562 -2.54894 -2.5465813
|
|
1870 -2.9871562 -2.54894 -2.5420951
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.35422850051785
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41203050937915
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.33617816368008
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.34661232557559
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1870 -2.9871562 -2.54894 -2.5420951
|
|
1871 -2.9871562 -2.54894 -2.536532
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.35422850051785
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.41203050937915
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.27425597349512
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.61283602659898
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1871 -2.9871562 -2.54894 -2.536532
|
|
1872 -2.9871562 -2.54894 -2.5405839
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.37088978130592
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86757599494523
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.33302517969383
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.81912293813294
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1872 -2.9871562 -2.54894 -2.5405839
|
|
1873 -2.9871562 -2.54894 -2.527857
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 35 x ${x0}
|
|
set atom 35 x 7.37088978130592
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 35 y ${y0}
|
|
set atom 35 y 1.86757599494523
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1894146088621
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.87145475121835
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1873 -2.9871562 -2.54894 -2.527857
|
|
1874 -2.9871562 -2.54894 -2.5384058
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.44764589826193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32563534893091
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.350734897056486
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.37039880670602
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1874 -2.9871562 -2.54894 -2.5384058
|
|
1875 -2.9871562 -2.54894 -2.5256326
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.44764589826193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.32563534893091
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x -0.0167962193488887
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.37720476713442
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1875 -2.9871562 -2.54894 -2.5256326
|
|
1876 -2.9871562 -2.54894 -2.5431866
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.49153032778379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0782125592231747
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.57771970509168
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.0528771042823788
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1876 -2.9871562 -2.54894 -2.5431866
|
|
1877 -2.9871562 -2.54894 -2.5627757
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.56277566066053
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 393
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.07584694067344
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00976005792616981
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.06598569790229
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 0.0122786641120829
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1877 -2.9871562 -2.5627757 -2.5627757
|
|
1878 -2.9871562 -2.5627757 -2.5616455
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.07584694067344
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 0.00976005792616981
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.74632789372085
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.33005817261005
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1878 -2.9871562 -2.5627757 -2.5616455
|
|
1879 -2.9871562 -2.5627757 -2.5539806
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.6009168970563
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.937610264528124
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.50452022433062
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.88129573653969
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1879 -2.9871562 -2.5627757 -2.5539806
|
|
1880 -2.9871562 -2.5627757 -2.5482748
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.35422850051785
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41203050937915
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.35271943012143
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.31432999696994
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1880 -2.9871562 -2.5627757 -2.5482748
|
|
1881 -2.9871562 -2.5627757 -2.5436951
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.35422850051785
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.41203050937915
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.6009168970563
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.937610264528124
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.6707647073247
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.917089756238787
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1881 -2.9871562 -2.5627757 -2.5436951
|
|
1882 -2.9871562 -2.5627757 -2.5497963
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89080204048797
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.962413962591011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.99027600565597
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.916376157510597
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1882 -2.9871562 -2.5627757 -2.5497963
|
|
1883 -2.9871562 -2.5627757 -2.5337047
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89080204048797
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.962413962591011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72333437720424
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.06102300475869
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.72890197554714
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.0604893166903
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1883 -2.9871562 -2.5627757 -2.5337047
|
|
1884 -2.9871562 -2.5627757 -2.5628604
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.56286039010838
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 394
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.98550258834353
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47227353588572
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.93130503852358
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.44556225077143
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1884 -2.9871562 -2.5628604 -2.5628604
|
|
1885 -2.9871562 -2.5628604 -2.5579394
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.98550258834353
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.47227353588572
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 6.95489427128479
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.36493048585949
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1885 -2.9871562 -2.5628604 -2.5579394
|
|
1886 -2.9871562 -2.5628604 -2.5621739
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6911063273601
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.45732250158982
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.6663047512226
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.49085344021516
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1886 -2.9871562 -2.5628604 -2.5621739
|
|
1887 -2.9871562 -2.5628604 -2.5621693
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 10.6911063273601
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.45732250158982
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54554458140013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.70140816731585
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.51365242479918
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.70964928431643
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1887 -2.9871562 -2.5628604 -2.5621693
|
|
1888 -2.9871562 -2.5628604 -2.552194
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54554458140013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.70140816731585
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.29705986181165
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y -0.030494892597201
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1888 -2.9871562 -2.5628604 -2.552194
|
|
1889 -2.9871562 -2.5628604 -2.559113
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.541543729701903
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.891679414022292
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1889 -2.9871562 -2.5628604 -2.559113
|
|
1890 -2.9871562 -2.5628604 -2.5622539
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.46816363731291
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.53954304402071
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1890 -2.9871562 -2.5628604 -2.5622539
|
|
1891 -2.9871562 -2.5628604 -2.5547772
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2436.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.37088978130592
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86757599494523
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.41105691034568
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.86285059831208
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1891 -2.9871562 -2.5628604 -2.5547772
|
|
1892 -2.9871562 -2.5628604 -2.5661791
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.5661790973644
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 395
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.46438482204343
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.66382379098069
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1892 -2.9871562 -2.5661791 -2.5661791
|
|
1893 -2.9871562 -2.5661791 -2.5481911
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0431623816490095
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68648581071032
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x -0.0216213703155596
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.61173309846056
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1893 -2.9871562 -2.5661791 -2.5481911
|
|
1894 -2.9871562 -2.5661791 -2.5580894
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 0.0431623816490095
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.68648581071032
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57771970509168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0528771042823788
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.64354751585599
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.0546420574188229
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1894 -2.9871562 -2.5661791 -2.5580894
|
|
1895 -2.9871562 -2.5661791 -2.5435745
|
|
Loop time of 7.89165e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.57771970509168
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0528771042823788
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.54070384342442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.62746680920321
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.62768572408925
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.53074058239657
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1895 -2.9871562 -2.5661791 -2.5435745
|
|
1896 -2.9871562 -2.5661791 -2.5541642
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.54070384342442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.62746680920321
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.18215294519769
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.84221334023606
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1896 -2.9871562 -2.5661791 -2.5541642
|
|
1897 -2.9871562 -2.5661791 -2.5591238
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.20556546488
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.955296619642108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.288342559721
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.918077226388782
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1897 -2.9871562 -2.5661791 -2.5591238
|
|
1898 -2.9871562 -2.5661791 -2.5393188
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.20556546488
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.955296619642108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.74824603437718
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.31298493064937
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1898 -2.9871562 -2.5661791 -2.5393188
|
|
1899 -2.9871562 -2.5661791 -2.5460848
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.98599239308387
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.925951715219346
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 9.00971822459251
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.846294828164903
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1899 -2.9871562 -2.5661791 -2.5460848
|
|
1900 -2.9871562 -2.5661791 -2.5625852
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.98599239308387
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.925951715219346
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.71289751687472
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.44543252315784
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1900 -2.9871562 -2.5661791 -2.5625852
|
|
1901 -2.9871562 -2.5661791 -2.560836
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.49289957124959
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.4591614874866
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1901 -2.9871562 -2.5661791 -2.560836
|
|
1902 -2.9871562 -2.5661791 -2.5633034
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0431623816490095
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68648581071032
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x -0.0418251872062761
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.65389419360293
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1902 -2.9871562 -2.5661791 -2.5633034
|
|
1903 -2.9871562 -2.5661791 -2.5679192
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.56791916261878
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 396
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89080204048797
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.962413962591011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.81864675560638
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.874931784379799
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1903 -2.9871562 -2.5679192 -2.5679192
|
|
1904 -2.9871562 -2.5679192 -2.5368125
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.89080204048797
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.962413962591011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.59361919561291
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.66725219054353
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1904 -2.9871562 -2.5679192 -2.5368125
|
|
1905 -2.9871562 -2.5679192 -2.4502153
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01815503238536
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.72729808064798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.08840156196452
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.63483247729639
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1905 -2.9871562 -2.5679192 -2.4502153
|
|
1906 -2.9871562 -2.5679192 -2.4943969
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.01815503238536
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.72729808064798
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.24405559936868
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.4660461696651
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1906 -2.9871562 -2.5679192 -2.4943969
|
|
1907 -2.9871562 -2.5679192 -2.5492677
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.15771750847207
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.45649659958148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 7.97367545961238
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.40798517383631
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1907 -2.9871562 -2.5679192 -2.5492677
|
|
1908 -2.9871562 -2.5679192 -2.5468876
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.12744101880885
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56631985441675
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.10878357290126
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.51199351088037
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1908 -2.9871562 -2.5679192 -2.5468876
|
|
1909 -2.9871562 -2.5679192 -2.5647445
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.12744101880885
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.56631985441675
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.47891548712026
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.047444748878479
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1909 -2.9871562 -2.5679192 -2.5647445
|
|
1910 -2.9871562 -2.5679192 -2.5650166
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.97175607084133
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.935547157037586
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1910 -2.9871562 -2.5679192 -2.5650166
|
|
1911 -2.9871562 -2.5679192 -2.5672993
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.8951647126609
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85868977280953
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.84459139942466
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.8530292389045
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1911 -2.9871562 -2.5679192 -2.5672993
|
|
1912 -2.9871562 -2.5679192 -2.5673062
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.56730622725458
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 397
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.654104717174436
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49111358658304
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.669518621364499
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.40323361889353
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1912 -2.9871562 -2.5673062 -2.5673062
|
|
1913 -2.9871562 -2.5673062 -2.5240055
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.654104717174436
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.49111358658304
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11815181096249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44427507248187
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.08228204568081
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.54054940071368
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1913 -2.9871562 -2.5673062 -2.5240055
|
|
1914 -2.9871562 -2.5673062 -2.5524218
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.11815181096249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.44427507248187
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.88165532866604
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.87440716000894
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1914 -2.9871562 -2.5673062 -2.5524218
|
|
1915 -2.9871562 -2.5673062 -2.5395487
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.31277988353635
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y -0.0868708610534693
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1915 -2.9871562 -2.5673062 -2.5395487
|
|
1916 -2.9871562 -2.5673062 -2.5469212
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31596373716261
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83819601914949
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.32781621614363
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.81532698056764
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1916 -2.9871562 -2.5673062 -2.5469212
|
|
1917 -2.9871562 -2.5673062 -2.5635756
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31596373716261
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.83819601914949
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.41105691034568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86285059831208
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.3547941549517
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.95512600324219
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1917 -2.9871562 -2.5673062 -2.5635756
|
|
1918 -2.9871562 -2.5673062 -2.5337048
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 35 x ${x0}
|
|
set atom 35 x 7.41105691034568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 35 y ${y0}
|
|
set atom 35 y 1.86285059831208
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.89040735601722
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45623155371179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.92328787683784
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.45926671759118
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1918 -2.9871562 -2.5673062 -2.5337048
|
|
1919 -2.9871562 -2.5673062 -2.5649755
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.89040735601722
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.45623155371179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.6009168970563
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.937610264528124
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.63385331511279
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.891156693208544
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1919 -2.9871562 -2.5673062 -2.5649755
|
|
1920 -2.9871562 -2.5673062 -2.5583131
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.10189970134594
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6733581578152
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.10495061277249
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.66507560366557
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1920 -2.9871562 -2.5673062 -2.5583131
|
|
1921 -2.9871562 -2.5673062 -2.5669957
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.56699571724476
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 398
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.6513254062218
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.36486255255008
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1921 -2.9871562 -2.5669957 -2.5669957
|
|
1922 -2.9871562 -2.5669957 -2.5440096
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.50094277142164
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.79520596644944
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.40473785875913
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.75710432908601
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1922 -2.9871562 -2.5669957 -2.5440096
|
|
1923 -2.9871562 -2.5669957 -2.503277
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.50094277142164
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.79520596644944
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.965262642700007
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.22464752900928
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 1.02897904236965
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.27259716499179
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1923 -2.9871562 -2.5669957 -2.503277
|
|
1924 -2.9871562 -2.5669957 -2.5673255
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.5673255102621
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 399
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.36591658988859
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.00406470298766841
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1924 -2.9871562 -2.5673255 -2.5673255
|
|
1925 -2.9871562 -2.5673255 -2.5640578
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.44764589826193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32563534893091
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.480583484569456
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.38369611419733
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1925 -2.9871562 -2.5673255 -2.5640578
|
|
1926 -2.9871562 -2.5673255 -2.5709919
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.57099190645372
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 400
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.22575576940881
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.6768225745691
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1926 -2.9871562 -2.5709919 -2.5709919
|
|
1927 -2.9871562 -2.5709919 -2.5266986
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.2810930617592
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 2.03351244113511
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1927 -2.9871562 -2.5709919 -2.5266986
|
|
1928 -2.9871562 -2.5709919 -2.5380963
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.15771750847207
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.45649659958148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.18122052589761
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.43532284822726
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1928 -2.9871562 -2.5709919 -2.5380963
|
|
1929 -2.9871562 -2.5709919 -2.5716825
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.57168246219507
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 401
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.39524874766083
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.49865702336032
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1929 -2.9871562 -2.5716825 -2.5716825
|
|
1930 -2.9871562 -2.5716825 -2.5702136
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.01978997587062
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.26049752153452
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1930 -2.9871562 -2.5716825 -2.5702136
|
|
1931 -2.9871562 -2.5716825 -2.5587111
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18122052589761
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43532284822726
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.23200811783181
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.44246533241534
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1931 -2.9871562 -2.5716825 -2.5587111
|
|
1932 -2.9871562 -2.5716825 -2.5596842
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.18122052589761
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.43532284822726
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.55640276510488
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.00205355882644655
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1932 -2.9871562 -2.5716825 -2.5596842
|
|
1933 -2.9871562 -2.5716825 -2.5433573
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.506680949130919
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.970807071435774
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1933 -2.9871562 -2.5716825 -2.5433573
|
|
1934 -2.9871562 -2.5716825 -2.564062
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.90202143469497
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.90669712993005
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1934 -2.9871562 -2.5716825 -2.564062
|
|
1935 -2.9871562 -2.5716825 -2.5287617
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.480583484569456
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38369611419733
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.503885825076963
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.43314369834955
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1935 -2.9871562 -2.5716825 -2.5287617
|
|
1936 -2.9871562 -2.5716825 -2.5616535
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.480583484569456
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.38369611419733
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x -0.0274049878120234
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.29749118414187
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1936 -2.9871562 -2.5716825 -2.5616535
|
|
1937 -2.9871562 -2.5716825 -2.5264429
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.10495061277249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66507560366557
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.14209563135006
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.70012417191432
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1937 -2.9871562 -2.5716825 -2.5264429
|
|
1938 -2.9871562 -2.5716825 -2.5676018
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.10495061277249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.66507560366557
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 0.128120005130787
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.43212372389101
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1938 -2.9871562 -2.5716825 -2.5676018
|
|
1939 -2.9871562 -2.5716825 -2.5564958
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.76203931211769
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.970833106744617
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1939 -2.9871562 -2.5716825 -2.5564958
|
|
1940 -2.9871562 -2.5716825 -2.5703087
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.571522839465999
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.83693855973581
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1940 -2.9871562 -2.5716825 -2.5703087
|
|
1941 -2.9871562 -2.5716825 -2.5669153
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.3952472933075
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.53230874483783
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1941 -2.9871562 -2.5716825 -2.5669153
|
|
1942 -2.9871562 -2.5716825 -2.5702776
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.20556546488
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.955296619642108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.2646945599575
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.905390079725116
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1942 -2.9871562 -2.5716825 -2.5702776
|
|
1943 -2.9871562 -2.5716825 -2.5524716
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.20556546488
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.955296619642108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.07140466569759
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.23510284341867
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1943 -2.9871562 -2.5716825 -2.5524716
|
|
1944 -2.9871562 -2.5716825 -2.5548806
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.90086858232013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85332814427712
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.88503422696582
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.77079973193505
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1944 -2.9871562 -2.5716825 -2.5548806
|
|
1945 -2.9871562 -2.5716825 -2.5717758
|
|
Loop time of 3.98159e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2511.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.57177582849283
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 402
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.84254707057468
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.912364717233509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.75934883315555
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.881608935106129
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1945 -2.9871562 -2.5717758 -2.5717758
|
|
1946 -2.9871562 -2.5717758 -2.5476389
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.84254707057468
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.912364717233509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69106418092681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920749815214004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.78762643535567
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 1.01181275438103
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1946 -2.9871562 -2.5717758 -2.5476389
|
|
1947 -2.9871562 -2.5717758 -2.5354008
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7265060384922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.84549867293901
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.7089661558323
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.93912223956651
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1947 -2.9871562 -2.5717758 -2.5354008
|
|
1948 -2.9871562 -2.5717758 -2.5599544
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7265060384922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.84549867293901
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95269535421668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50253551358148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.92473058342277
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.49656813496515
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1948 -2.9871562 -2.5717758 -2.5599544
|
|
1949 -2.9871562 -2.5717758 -2.5705608
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.95269535421668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.50253551358148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72890197554714
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0604893166903
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.8005339316476
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.05922982286248
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1949 -2.9871562 -2.5717758 -2.5705608
|
|
1950 -2.9871562 -2.5717758 -2.5570702
|
|
Loop time of 3.98159e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2511.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72890197554714
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.0604893166903
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.37690175850602
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.31168086853289
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1950 -2.9871562 -2.5717758 -2.5570702
|
|
1951 -2.9871562 -2.5717758 -2.5433949
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.69653651594897
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.37436768926677
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1951 -2.9871562 -2.5717758 -2.5433949
|
|
1952 -2.9871562 -2.5717758 -2.5617275
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.98550258834353
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47227353588572
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.8856642122983
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.54508443609705
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1952 -2.9871562 -2.5717758 -2.5617275
|
|
1953 -2.9871562 -2.5717758 -2.5560863
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.98550258834353
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.47227353588572
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.6911063273601
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.45732250158982
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.7543597300701
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.47490171139435
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1953 -2.9871562 -2.5717758 -2.5560863
|
|
1954 -2.9871562 -2.5717758 -2.5722286
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.57222858969772
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 403
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.04742242375061
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46128811375131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 7.07531779089615
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.45825262800683
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1954 -2.9871562 -2.5722286 -2.5722286
|
|
1955 -2.9871562 -2.5722286 -2.5636125
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2494.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 74 x ${x0}
|
|
set atom 74 x 7.04742242375061
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 74 y ${y0}
|
|
set atom 74 y 6.46128811375131
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.33372660318719
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.4993976349135
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1955 -2.9871562 -2.5722286 -2.5636125
|
|
1956 -2.9871562 -2.5722286 -2.5097372
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.36328680594178
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.33191160288119
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1956 -2.9871562 -2.5722286 -2.5097372
|
|
1957 -2.9871562 -2.5722286 -2.5552272
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1364771608373
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.68542534085611
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1957 -2.9871562 -2.5722286 -2.5552272
|
|
1958 -2.9871562 -2.5722286 -2.5714792
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74727117021515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50648560062877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.702415599422
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.48205155865184
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1958 -2.9871562 -2.5722286 -2.5714792
|
|
1959 -2.9871562 -2.5722286 -2.5693085
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.74727117021515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.50648560062877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.56329734165441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.72885418696535
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.52396155435811
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.76348131461275
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1959 -2.9871562 -2.5722286 -2.5693085
|
|
1960 -2.9871562 -2.5722286 -2.5734614
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.57346135097827
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 404
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.64263702788775
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.3287924083736
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1960 -2.9871562 -2.5734614 -2.5734614
|
|
1961 -2.9871562 -2.5734614 -2.5123408
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16288858372719
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.74496568793221
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.17456935364754
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.78264694565697
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1961 -2.9871562 -2.5734614 -2.5123408
|
|
1962 -2.9871562 -2.5734614 -2.5648797
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.16288858372719
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.74496568793221
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.91414935866043
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.81629132005074
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1962 -2.9871562 -2.5734614 -2.5648797
|
|
1963 -2.9871562 -2.5734614 -2.5699886
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49922751902657
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52039463465411
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.41148005246239
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.50233039801318
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1963 -2.9871562 -2.5734614 -2.5699886
|
|
1964 -2.9871562 -2.5734614 -2.5484956
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.49922751902657
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.52039463465411
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57771970509168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0528771042823788
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.48698404310819
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.150077152252197
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1964 -2.9871562 -2.5734614 -2.5484956
|
|
1965 -2.9871562 -2.5734614 -2.5242166
|
|
Loop time of 7.98702e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.57771970509168
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0528771042823788
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.30576154946844
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 0.00298287868500711
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1965 -2.9871562 -2.5734614 -2.5242166
|
|
1966 -2.9871562 -2.5734614 -2.5439223
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54407576480333
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.66106940074097
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.54984512486879
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.69442252679001
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1966 -2.9871562 -2.5734614 -2.5439223
|
|
1967 -2.9871562 -2.5734614 -2.5740126
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.57401256121829
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 405
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.00128597298309
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.32857953228054
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1967 -2.9871562 -2.5740126 -2.5740126
|
|
1968 -2.9871562 -2.5740126 -2.5654678
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.8860306107932
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.40910637296733
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1968 -2.9871562 -2.5740126 -2.5654678
|
|
1969 -2.9871562 -2.5740126 -2.5580096
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.45314650932217
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.76734987063538
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1969 -2.9871562 -2.5740126 -2.5580096
|
|
1970 -2.9871562 -2.5740126 -2.5214694
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.91901684402324
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.981152673471301
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1970 -2.9871562 -2.5740126 -2.5214694
|
|
1971 -2.9871562 -2.5740126 -2.5665001
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49737423816149
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2278668593201
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.58549976506655
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.26701759803623
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1971 -2.9871562 -2.5740126 -2.5665001
|
|
1972 -2.9871562 -2.5740126 -2.5692639
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.49737423816149
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.2278668593201
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.98599239308387
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.925951715219346
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 9.06144708115608
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.840570982206193
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1972 -2.9871562 -2.5740126 -2.5692639
|
|
1973 -2.9871562 -2.5740126 -2.5551058
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.98599239308387
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.925951715219346
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.98550258834353
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47227353588572
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.89399642903796
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.47747914329997
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1973 -2.9871562 -2.5740126 -2.5551058
|
|
1974 -2.9871562 -2.5740126 -2.5639724
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.98550258834353
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.47227353588572
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.32854479947951
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.62407112066942
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1974 -2.9871562 -2.5740126 -2.5639724
|
|
1975 -2.9871562 -2.5740126 -2.5265061
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72890197554714
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0604893166903
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.65925550976879
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.0311502416018
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1975 -2.9871562 -2.5740126 -2.5265061
|
|
1976 -2.9871562 -2.5740126 -2.5644108
|
|
Loop time of 3.71933e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72890197554714
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.0604893166903
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57771970509168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0528771042823788
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.48586290358182
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.0104185700416561
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1976 -2.9871562 -2.5740126 -2.5644108
|
|
1977 -2.9871562 -2.5740126 -2.562142
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.57771970509168
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0528771042823788
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.98599239308387
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.925951715219346
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.97836360652
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.831859238851396
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1977 -2.9871562 -2.5740126 -2.562142
|
|
1978 -2.9871562 -2.5740126 -2.5679116
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.98599239308387
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.925951715219346
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.89080204048797
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.962413962591011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.88060106316253
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.960105260122139
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1978 -2.9871562 -2.5740126 -2.5679116
|
|
1979 -2.9871562 -2.5740126 -2.5740354
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.57403537505697
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 406
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.15111655909569
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52915453449718
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.09492871481926
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.61493354574672
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1979 -2.9871562 -2.5740354 -2.5740354
|
|
1980 -2.9871562 -2.5740354 -2.5067112
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.15111655909569
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.52915453449718
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.72896017352228
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.62374215477869
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1980 -2.9871562 -2.5740354 -2.5067112
|
|
1981 -2.9871562 -2.5740354 -2.5579831
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.93462324737407
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 1.00154295753273
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1981 -2.9871562 -2.5740354 -2.5579831
|
|
1982 -2.9871562 -2.5740354 -2.5575038
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.07584694067344
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00976005792616981
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.13902074734077
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y -0.0116058111190878
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1982 -2.9871562 -2.5740354 -2.5575038
|
|
1983 -2.9871562 -2.5740354 -2.5790971
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.5790970789814
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 407
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.05228224077865
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.28211905874309
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1983 -2.9871562 -2.5790971 -2.5790971
|
|
1984 -2.9871562 -2.5790971 -2.5374293
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.7241444194251
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.29084740795192
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1984 -2.9871562 -2.5790971 -2.5374293
|
|
1985 -2.9871562 -2.5790971 -2.5380909
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.84254707057468
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.912364717233509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.91439069468967
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.869653828847736
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1985 -2.9871562 -2.5790971 -2.5380909
|
|
1986 -2.9871562 -2.5790971 -2.5558051
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.84254707057468
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.912364717233509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.30236203192788
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y -0.0227411985397303
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1986 -2.9871562 -2.5790971 -2.5558051
|
|
1987 -2.9871562 -2.5790971 -2.5601014
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49922751902657
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52039463465411
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.59019989489632
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.50582431500155
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1987 -2.9871562 -2.5790971 -2.5601014
|
|
1988 -2.9871562 -2.5790971 -2.5344695
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.49922751902657
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.52039463465411
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.19798654078999
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.73931271596086
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1988 -2.9871562 -2.5790971 -2.5344695
|
|
1989 -2.9871562 -2.5790971 -2.5708696
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.35125572760316
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.88125099322862
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1989 -2.9871562 -2.5790971 -2.5708696
|
|
1990 -2.9871562 -2.5790971 -2.5622573
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.04039912541561
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.56148483698564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 1.09178573210888
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.57776011173921
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1990 -2.9871562 -2.5790971 -2.5622573
|
|
1991 -2.9871562 -2.5790971 -2.5819629
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.58196286473747
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 408
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49737423816149
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2278668593201
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.45989461102907
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.16611603010028
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1991 -2.9871562 -2.5819629 -2.5819629
|
|
1992 -2.9871562 -2.5819629 -2.5452409
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.49737423816149
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.2278668593201
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1358978871366
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.84498817893365
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1992 -2.9871562 -2.5819629 -2.5452409
|
|
1993 -2.9871562 -2.5819629 -2.568753
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7265060384922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.84549867293901
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.7038982113056
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.89456078193254
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1993 -2.9871562 -2.5819629 -2.568753
|
|
1994 -2.9871562 -2.5819629 -2.5805362
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7265060384922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.84549867293901
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09958864171057
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75573046180108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.01154702622443
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.77833372327187
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1994 -2.9871562 -2.5819629 -2.5805362
|
|
1995 -2.9871562 -2.5819629 -2.5715742
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.09958864171057
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.75573046180108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.15111655909569
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52915453449718
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.17207472044976
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.59541620747081
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1995 -2.9871562 -2.5819629 -2.5715742
|
|
1996 -2.9871562 -2.5819629 -2.5603425
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.15111655909569
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.52915453449718
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.10495061277249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66507560366557
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.03687114118435
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.75526603812144
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1996 -2.9871562 -2.5819629 -2.5603425
|
|
1997 -2.9871562 -2.5819629 -2.5708525
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.10495061277249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.66507560366557
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.84459139942466
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.8530292389045
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.87783981203376
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.82051414224007
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1997 -2.9871562 -2.5819629 -2.5708525
|
|
1998 -2.9871562 -2.5819629 -2.5859686
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.58596862967669
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 409
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57771970509168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0528771042823788
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.66661699293729
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.0606420755386349
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1998 -2.9871562 -2.5859686 -2.5859686
|
|
1999 -2.9871562 -2.5859686 -2.5449026
|
|
Loop time of 7.9155e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.57771970509168
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0528771042823788
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.98599239308387
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.925951715219346
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.96866728980094
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.953124268758622
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
1999 -2.9871562 -2.5859686 -2.5449026
|
|
2000 -2.9871562 -2.5859686 -2.5759732
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.98599239308387
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.925951715219346
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.41769959766637
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y -0.00113596916198729
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2000 -2.9871562 -2.5859686 -2.5759732
|
|
2001 -2.9871562 -2.5859686 -2.5828968
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59829139590045
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77385951253275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.68121445059558
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.71971592875818
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2001 -2.9871562 -2.5859686 -2.5828968
|
|
2002 -2.9871562 -2.5859686 -2.5629621
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.59829139590045
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.77385951253275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37311956961365
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73546738190782
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.28048653681488
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.69583767218721
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2002 -2.9871562 -2.5859686 -2.5629621
|
|
2003 -2.9871562 -2.5859686 -2.5798144
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.37311956961365
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.73546738190782
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.58555344500963
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67622888033586
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.56329378047411
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.72029722874361
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2003 -2.9871562 -2.5859686 -2.5798144
|
|
2004 -2.9871562 -2.5859686 -2.5611561
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2496.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.58555344500963
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67622888033586
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.85207965015706
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.33472195781764
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2004 -2.9871562 -2.5859686 -2.5611561
|
|
2005 -2.9871562 -2.5859686 -2.5832376
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31596373716261
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83819601914949
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.33333326974775
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.89668469808168
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2005 -2.9871562 -2.5859686 -2.5832376
|
|
2006 -2.9871562 -2.5859686 -2.5796914
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31596373716261
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.83819601914949
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.15410325844937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75003771348131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.11356125195676
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.71681254668367
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2006 -2.9871562 -2.5859686 -2.5796914
|
|
2007 -2.9871562 -2.5859686 -2.5929069
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.59290685414525
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 410
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01815503238536
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.72729808064798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 7.95727713703014
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.7323107120643
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2007 -2.9871562 -2.5929069 -2.5929069
|
|
2008 -2.9871562 -2.5929069 -2.5814741
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.01815503238536
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.72729808064798
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.2670067469206
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0298995852470373
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2008 -2.9871562 -2.5929069 -2.5814741
|
|
2009 -2.9871562 -2.5929069 -2.5853411
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.20556546488
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.955296619642108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.3055400494595
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.921045525777667
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2009 -2.9871562 -2.5929069 -2.5853411
|
|
2010 -2.9871562 -2.5929069 -2.5566463
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.20556546488
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.955296619642108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.88832958021805
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.75932477685311
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2010 -2.9871562 -2.5929069 -2.5566463
|
|
2011 -2.9871562 -2.5929069 -2.5763617
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.22980598607923
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0642213702201818
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2011 -2.9871562 -2.5929069 -2.5763617
|
|
2012 -2.9871562 -2.5929069 -2.5646869
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.23719702163602
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0140643119811987
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2012 -2.9871562 -2.5929069 -2.5646869
|
|
2013 -2.9871562 -2.5929069 -2.5774313
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.48090319473516
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y -0.0559932589530945
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2013 -2.9871562 -2.5929069 -2.5774313
|
|
2014 -2.9871562 -2.5929069 -2.5862543
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.17772015968667
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.85502150437898
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2014 -2.9871562 -2.5929069 -2.5862543
|
|
2015 -2.9871562 -2.5929069 -2.5915987
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20964491128483
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.4096286090877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.19551454543629
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.48392205562853
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2015 -2.9871562 -2.5929069 -2.5915987
|
|
2016 -2.9871562 -2.5929069 -2.5847651
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.20964491128483
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.4096286090877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.50094277142164
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.79520596644944
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.59002644299146
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.88995120904511
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2016 -2.9871562 -2.5929069 -2.5847651
|
|
2017 -2.9871562 -2.5929069 -2.5966258
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.59662578777986
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 411
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.52396155435811
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.76348131461275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.49972879726659
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.72246214909685
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2017 -2.9871562 -2.5966258 -2.5966258
|
|
2018 -2.9871562 -2.5966258 -2.5923702
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.52396155435811
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.76348131461275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.16994367599049
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.81792937083376
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2018 -2.9871562 -2.5966258 -2.5923702
|
|
2019 -2.9871562 -2.5966258 -2.5612915
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68984863638659
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46641751066677
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.65781292795916
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.5345910145425
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2019 -2.9871562 -2.5966258 -2.5612915
|
|
2020 -2.9871562 -2.5966258 -2.5917647
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68984863638659
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46641751066677
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07343188841992
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85961672446793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.14681148846799
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.93567071340149
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2020 -2.9871562 -2.5966258 -2.5917647
|
|
2021 -2.9871562 -2.5966258 -2.5629957
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.24272296507568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0256201386451842
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.30640978892059
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 0.081650197505963
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2021 -2.9871562 -2.5966258 -2.5629957
|
|
2022 -2.9871562 -2.5966258 -2.5771068
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.24272296507568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.0256201386451842
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.88060106316253
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.960105260122139
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.78152232447311
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 1.04020741771491
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2022 -2.9871562 -2.5966258 -2.5771068
|
|
2023 -2.9871562 -2.5966258 -2.5538386
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.88060106316253
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.960105260122139
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.20556546488
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.955296619642108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.1995826128979
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.864627094972461
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2023 -2.9871562 -2.5966258 -2.5538386
|
|
2024 -2.9871562 -2.5966258 -2.5778077
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.20556546488
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.955296619642108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.24272296507568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0256201386451842
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.15353182633133
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 0.0912428975105406
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2024 -2.9871562 -2.5966258 -2.5778077
|
|
2025 -2.9871562 -2.5966258 -2.5579148
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.24272296507568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.0256201386451842
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.26144794861185
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.6698718542357
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2025 -2.9871562 -2.5966258 -2.5579148
|
|
2026 -2.9871562 -2.5966258 -2.5673717
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.58555344500963
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67622888033586
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.56743538537447
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.72120881025987
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2026 -2.9871562 -2.5966258 -2.5673717
|
|
2027 -2.9871562 -2.5966258 -2.5721286
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.58555344500963
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.67622888033586
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.473578496375942
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.72084513875345
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2027 -2.9871562 -2.5966258 -2.5721286
|
|
2028 -2.9871562 -2.5966258 -2.5866938
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7265060384922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.84549867293901
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.7856441338711
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.79936591765947
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2028 -2.9871562 -2.5966258 -2.5866938
|
|
2029 -2.9871562 -2.5966258 -2.5868526
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7265060384922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.84549867293901
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71264111001922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37165092147884
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.66961978872253
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.44000028289852
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2029 -2.9871562 -2.5966258 -2.5868526
|
|
2030 -2.9871562 -2.5966258 -2.5853489
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.76033777196836
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.77299931401178
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2030 -2.9871562 -2.5966258 -2.5853489
|
|
2031 -2.9871562 -2.5966258 -2.5674374
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.49992160001662
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.47192105000215
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2031 -2.9871562 -2.5966258 -2.5674374
|
|
2032 -2.9871562 -2.5966258 -2.5373526
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.70515512108584
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.29120017208156
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2032 -2.9871562 -2.5966258 -2.5373526
|
|
2033 -2.9871562 -2.5966258 -2.5718895
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.88912189522867
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.63716442936823
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2033 -2.9871562 -2.5966258 -2.5718895
|
|
2034 -2.9871562 -2.5966258 -2.5893858
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.2513618771206
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.79912212653291
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2034 -2.9871562 -2.5966258 -2.5893858
|
|
2035 -2.9871562 -2.5966258 -2.5807711
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68984863638659
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46641751066677
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.6807752120473
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.46438195244305
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2035 -2.9871562 -2.5966258 -2.5807711
|
|
2036 -2.9871562 -2.5966258 -2.5960703
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68984863638659
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46641751066677
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.45546932934839
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46753717985414
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.38152149437982
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.50004391994737
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2036 -2.9871562 -2.5966258 -2.5960703
|
|
2037 -2.9871562 -2.5966258 -2.5870384
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.45546932934839
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.46753717985414
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16288858372719
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.74496568793221
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.20867232996971
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.65355754250451
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2037 -2.9871562 -2.5966258 -2.5870384
|
|
2038 -2.9871562 -2.5966258 -2.5693931
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.16288858372719
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.74496568793221
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54554458140013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.70140816731585
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.46615565298674
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.72983705563677
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2038 -2.9871562 -2.5966258 -2.5693931
|
|
2039 -2.9871562 -2.5966258 -2.5488085
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54554458140013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.70140816731585
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.131702781107
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31063791431484
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.2123769644757
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.36594400323925
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2039 -2.9871562 -2.5966258 -2.5488085
|
|
2040 -2.9871562 -2.5966258 -2.5874357
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.131702781107
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.31063791431484
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.15111655909569
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52915453449718
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.23970435578377
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.47020015255443
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2040 -2.9871562 -2.5966258 -2.5874357
|
|
2041 -2.9871562 -2.5966258 -2.5626655
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.15111655909569
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.52915453449718
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54554458140013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.70140816731585
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.46269917963621
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.79119102521075
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2041 -2.9871562 -2.5966258 -2.5626655
|
|
2042 -2.9871562 -2.5966258 -2.5404003
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54554458140013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.70140816731585
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.59002644299146
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.88995120904511
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.66306260107633
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.91874177835053
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2042 -2.9871562 -2.5966258 -2.5404003
|
|
2043 -2.9871562 -2.5966258 -2.5886537
|
|
Loop time of 7.89165e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.59002644299146
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.88995120904511
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.00866041183467914
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.47490171139435
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 0.0419932842254262
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.37745596115784
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2043 -2.9871562 -2.5966258 -2.5886537
|
|
2044 -2.9871562 -2.5966258 -2.5332648
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 0.00866041183467914
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.47490171139435
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07343188841992
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85961672446793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.13276222069913
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.89744723222321
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2044 -2.9871562 -2.5966258 -2.5332648
|
|
2045 -2.9871562 -2.5966258 -2.5832797
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74727117021515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50648560062877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.81185597379639
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.57987828985683
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2045 -2.9871562 -2.5966258 -2.5832797
|
|
2046 -2.9871562 -2.5966258 -2.5453422
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.74727117021515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.50648560062877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.09393166898586
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.31682675994928
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2046 -2.9871562 -2.5966258 -2.5453422
|
|
2047 -2.9871562 -2.5966258 -2.5891096
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.59002644299146
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.88995120904511
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.52363400934812
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.98875689885682
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2047 -2.9871562 -2.5966258 -2.5891096
|
|
2048 -2.9871562 -2.5966258 -2.483854
|
|
Loop time of 8.4877e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
1178.2% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.59002644299146
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.88995120904511
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16288858372719
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.74496568793221
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.08311106879265
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.71763598078652
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2048 -2.9871562 -2.5966258 -2.483854
|
|
2049 -2.9871562 -2.5966258 -2.5958427
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.16288858372719
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.74496568793221
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.88503422696582
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77079973193505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.92159051854602
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.79073218079903
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2049 -2.9871562 -2.5966258 -2.5958427
|
|
2050 -2.9871562 -2.5966258 -2.6010748
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.60107481551554
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 412
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16288858372719
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.74496568793221
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.24232537467033
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.80962332838936
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2050 -2.9871562 -2.6010748 -2.6010748
|
|
2051 -2.9871562 -2.6010748 -2.5408557
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.16288858372719
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.74496568793221
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.6725699889638
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.75511048191949
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2051 -2.9871562 -2.6010748 -2.5408557
|
|
2052 -2.9871562 -2.6010748 -2.5857309
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7038741310291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65389419360293
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.6068031986408
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.56834047598971
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2052 -2.9871562 -2.6010748 -2.5857309
|
|
2053 -2.9871562 -2.6010748 -2.5200465
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 10.7038741310291
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.65389419360293
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54554458140013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.70140816731585
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.4586048173773
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.62496209902895
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2053 -2.9871562 -2.6010748 -2.5200465
|
|
2054 -2.9871562 -2.6010748 -2.5168975
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54554458140013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.70140816731585
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 0.107205700874347
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.33556828823351
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2054 -2.9871562 -2.6010748 -2.5168975
|
|
2055 -2.9871562 -2.6010748 -2.5862253
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.33820057629662
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 0.0819049954414404
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2055 -2.9871562 -2.6010748 -2.5862253
|
|
2056 -2.9871562 -2.6010748 -2.5749069
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.00866041183467914
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.47490171139435
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 0.0324913382529836
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.50569564049439
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2056 -2.9871562 -2.6010748 -2.5749069
|
|
2057 -2.9871562 -2.6010748 -2.6032979
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.6032979386677
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 413
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54554458140013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.70140816731585
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.45436392305968
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.67944634719027
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2057 -2.9871562 -2.6032979 -2.6032979
|
|
2058 -2.9871562 -2.6032979 -2.5342494
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.54554458140013
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.70140816731585
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.35422850051785
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41203050937915
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.45397657552624
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.38276151743198
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2058 -2.9871562 -2.6032979 -2.5342494
|
|
2059 -2.9871562 -2.6032979 -2.5964426
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.35422850051785
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.41203050937915
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.17291624307194
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.72036177678239
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2059 -2.9871562 -2.6032979 -2.5964426
|
|
2060 -2.9871562 -2.6032979 -2.5839948
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.35422850051785
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41203050937915
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.26873528161908
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.44753073778415
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2060 -2.9871562 -2.6032979 -2.5839948
|
|
2061 -2.9871562 -2.6032979 -2.5719577
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.35422850051785
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.41203050937915
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7265060384922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.84549867293901
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.7703439076595
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.77396916530199
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2061 -2.9871562 -2.6032979 -2.5719577
|
|
2062 -2.9871562 -2.6032979 -2.5869885
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7265060384922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.84549867293901
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.54554458140013
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.70140816731585
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.57288145302412
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.68945432467593
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2062 -2.9871562 -2.6032979 -2.5869885
|
|
2063 -2.9871562 -2.6032979 -2.6084408
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.60844078200088
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 414
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69106418092681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920749815214004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.72328875263167
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.979590900647964
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2063 -2.9871562 -2.6084408 -2.6084408
|
|
2064 -2.9871562 -2.6084408 -2.6036571
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.73832246540664
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.29915854063297
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2064 -2.9871562 -2.6084408 -2.6036571
|
|
2065 -2.9871562 -2.6084408 -2.587883
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.99828483461239
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.954574580896228
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2065 -2.9871562 -2.6084408 -2.587883
|
|
2066 -2.9871562 -2.6084408 -2.5948138
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.621897263923552
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.950425739991988
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2066 -2.9871562 -2.6084408 -2.5948138
|
|
2067 -2.9871562 -2.6084408 -2.5860345
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80623258868343
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50073292986383
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.78012387076503
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.5478436185502
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2067 -2.9871562 -2.6084408 -2.5860345
|
|
2068 -2.9871562 -2.6084408 -2.601369
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.80623258868343
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.50073292986383
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74727117021515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50648560062877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.84643100698425
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.50359961525432
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2068 -2.9871562 -2.6084408 -2.601369
|
|
2069 -2.9871562 -2.6084408 -2.5729825
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.74727117021515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.50648560062877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18122052589761
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43532284822726
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.27029046455728
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.47268640127444
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2069 -2.9871562 -2.6084408 -2.5729825
|
|
2070 -2.9871562 -2.6084408 -2.5710236
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.18122052589761
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.43532284822726
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68984863638659
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46641751066677
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.66294412493487
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.42871927753918
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2070 -2.9871562 -2.6084408 -2.5710236
|
|
2071 -2.9871562 -2.6084408 -2.6002637
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68984863638659
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46641751066677
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.64853589733076
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.71910745257302
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2071 -2.9871562 -2.6084408 -2.6002637
|
|
2072 -2.9871562 -2.6084408 -2.5814271
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01011228838607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6700352584736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 6.99214203634902
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.57816175574228
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2072 -2.9871562 -2.6084408 -2.5814271
|
|
2073 -2.9871562 -2.6084408 -2.5774107
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.01011228838607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.6700352584736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68984863638659
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46641751066677
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.78940023064394
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.39243279234402
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2073 -2.9871562 -2.6084408 -2.5774107
|
|
2074 -2.9871562 -2.6084408 -2.5546728
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68984863638659
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46641751066677
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.25362108706989
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.8252430276407
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2074 -2.9871562 -2.6084408 -2.5546728
|
|
2075 -2.9871562 -2.6084408 -2.5921458
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57771970509168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0528771042823788
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.64655262707349
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y -0.000400447845459333
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2075 -2.9871562 -2.6084408 -2.5921458
|
|
2076 -2.9871562 -2.6084408 -2.5833323
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.57771970509168
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0528771042823788
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72890197554714
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0604893166903
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.77722244778759
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 0.997667058217857
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2076 -2.9871562 -2.6084408 -2.5833323
|
|
2077 -2.9871562 -2.6084408 -2.6077844
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72890197554714
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.0604893166903
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7265060384922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.84549867293901
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.7424187858753
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.82795060060091
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2077 -2.9871562 -2.6084408 -2.6077844
|
|
2078 -2.9871562 -2.6084408 -2.6067133
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7265060384922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.84549867293901
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.576864202419185
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.69530526372293
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2078 -2.9871562 -2.6084408 -2.6067133
|
|
2079 -2.9871562 -2.6084408 -2.5870455
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.146871400263
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.57325408810541
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.2036228899023
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.57710585946008
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2079 -2.9871562 -2.6084408 -2.5870455
|
|
2080 -2.9871562 -2.6084408 -2.6130804
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.61308039877739
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 415
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 7.0287161854808
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.76470638486245
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2080 -2.9871562 -2.6130804 -2.6130804
|
|
2081 -2.9871562 -2.6130804 -2.5951708
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31596373716261
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83819601914949
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.33779021898176
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.8717039742238
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2081 -2.9871562 -2.6130804 -2.5951708
|
|
2082 -2.9871562 -2.6130804 -2.6116893
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31596373716261
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.83819601914949
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.83569373408442
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.62202629202768
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2082 -2.9871562 -2.6130804 -2.6116893
|
|
2083 -2.9871562 -2.6130804 -2.6124389
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.61240752815981
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.72244731539651
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2083 -2.9871562 -2.6130804 -2.6124389
|
|
2084 -2.9871562 -2.6130804 -2.6083766
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.4566431474598
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 0.0326084017753637
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2084 -2.9871562 -2.6130804 -2.6083766
|
|
2085 -2.9871562 -2.6130804 -2.6030583
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.45546932934839
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46753717985414
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.51859577416498
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.43633932199739
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2085 -2.9871562 -2.6130804 -2.6030583
|
|
2086 -2.9871562 -2.6130804 -2.6022751
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.45546932934839
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.46753717985414
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49737423816149
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2278668593201
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.45666847386782
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.24673350560993
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2086 -2.9871562 -2.6130804 -2.6022751
|
|
2087 -2.9871562 -2.6130804 -2.6086231
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.49737423816149
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.2278668593201
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.645550711551571
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.68618227216104
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2087 -2.9871562 -2.6130804 -2.6086231
|
|
2088 -2.9871562 -2.6130804 -2.5477924
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.66362923859236
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.65359488671022
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.61460631369231
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.69201638643938
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2088 -2.9871562 -2.6130804 -2.5477924
|
|
2089 -2.9871562 -2.6130804 -2.5900462
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.66362923859236
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.65359488671022
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.66362923859236
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.65359488671022
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.56851518629668
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.71247581188875
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2089 -2.9871562 -2.6130804 -2.5900462
|
|
2090 -2.9871562 -2.6130804 -2.5503953
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.66362923859236
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.65359488671022
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.131702781107
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31063791431484
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.114931083109
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.29968972124157
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2090 -2.9871562 -2.6130804 -2.5503953
|
|
2091 -2.9871562 -2.6130804 -2.6085574
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.131702781107
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.31063791431484
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37311956961365
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73546738190782
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.46470931847306
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.82888581318986
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2091 -2.9871562 -2.6130804 -2.6085574
|
|
2092 -2.9871562 -2.6130804 -2.3827011
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.37311956961365
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.73546738190782
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49737423816149
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2278668593201
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.40813176789706
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.24877109039157
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2092 -2.9871562 -2.6130804 -2.3827011
|
|
2093 -2.9871562 -2.6130804 -2.5841332
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.49737423816149
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.2278668593201
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09958864171057
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75573046180108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.17355055529623
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.77106637927392
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2093 -2.9871562 -2.6130804 -2.5841332
|
|
2094 -2.9871562 -2.6130804 -2.5914282
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.09958864171057
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.75573046180108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.84254707057468
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.912364717233509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.80643229444019
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.955311151254505
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2094 -2.9871562 -2.6130804 -2.5914282
|
|
2095 -2.9871562 -2.6130804 -2.6084448
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.84254707057468
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.912364717233509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.55930349707384
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.71263198012277
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2095 -2.9871562 -2.6130804 -2.6084448
|
|
2096 -2.9871562 -2.6130804 -2.6028301
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78193971434718
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31736352361736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.80529048958903
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.27772569574413
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2096 -2.9871562 -2.6130804 -2.6028301
|
|
2097 -2.9871562 -2.6130804 -2.6054953
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78193971434718
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.31736352361736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.30257943312036
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.56356129591661
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2097 -2.9871562 -2.6130804 -2.6054953
|
|
2098 -2.9871562 -2.6130804 -2.5985934
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.84254707057468
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.912364717233509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.94123060662738
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.956614466417164
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2098 -2.9871562 -2.6130804 -2.5985934
|
|
2099 -2.9871562 -2.6130804 -2.5813746
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.84254707057468
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.912364717233509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7038741310291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65389419360293
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.633286305254
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.69973904652728
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2099 -2.9871562 -2.6130804 -2.5813746
|
|
2100 -2.9871562 -2.6130804 -2.5984025
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 10.7038741310291
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.65389419360293
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.09178573210888
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57776011173921
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 0.994692245322991
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.54654970114427
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2100 -2.9871562 -2.6130804 -2.5984025
|
|
2101 -2.9871562 -2.6130804 -2.5912665
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 1.09178573210888
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.57776011173921
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.85650510429677
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.3835609785467
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2101 -2.9871562 -2.6130804 -2.5912665
|
|
2102 -2.9871562 -2.6130804 -2.6095238
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20964491128483
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.4096286090877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.22349263190785
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.48321880426669
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2102 -2.9871562 -2.6130804 -2.6095238
|
|
2103 -2.9871562 -2.6130804 -2.6086244
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.20964491128483
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.4096286090877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.59002644299146
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.88995120904511
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.58818526743528
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.79969125173157
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2103 -2.9871562 -2.6130804 -2.6086244
|
|
2104 -2.9871562 -2.6130804 -2.6200879
|
|
Loop time of 7.9155e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.6200879197493
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 416
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09958864171057
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75573046180108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.11790669877081
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.78082419606545
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2104 -2.9871562 -2.6200879 -2.6200879
|
|
2105 -2.9871562 -2.6200879 -2.6153046
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.09958864171057
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.75573046180108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.73927835383837
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.43643005218769
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2105 -2.9871562 -2.6200879 -2.6153046
|
|
2106 -2.9871562 -2.6200879 -2.602295
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.84254707057468
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.912364717233509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.85205892283908
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.848480756986469
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2106 -2.9871562 -2.6200879 -2.602295
|
|
2107 -2.9871562 -2.6200879 -2.6065601
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.84254707057468
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.912364717233509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1268543247244
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.81691535683969
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2107 -2.9871562 -2.6200879 -2.6065601
|
|
2108 -2.9871562 -2.6200879 -2.6123192
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01011228838607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6700352584736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.02137503901168
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.76226057166025
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2108 -2.9871562 -2.6200879 -2.6123192
|
|
2109 -2.9871562 -2.6200879 -2.5793092
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.01011228838607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.6700352584736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.40227376301499
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.49180651848514
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2109 -2.9871562 -2.6200879 -2.5793092
|
|
2110 -2.9871562 -2.6200879 -2.6176255
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.14267817496817
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 0.00796296596528055
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2110 -2.9871562 -2.6200879 -2.6176255
|
|
2111 -2.9871562 -2.6200879 -2.6096072
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.12744101880885
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56631985441675
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.0827975571046
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.62058724895944
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2111 -2.9871562 -2.6200879 -2.6096072
|
|
2112 -2.9871562 -2.6200879 -2.615825
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.12744101880885
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.56631985441675
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20964491128483
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.4096286090877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.28255841493168
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.50208472337984
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2112 -2.9871562 -2.6200879 -2.615825
|
|
2113 -2.9871562 -2.6200879 -2.6012276
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.20964491128483
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.4096286090877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.23980398813593
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.55024149363237
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2113 -2.9871562 -2.6200879 -2.6012276
|
|
2114 -2.9871562 -2.6200879 -2.6184157
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69106418092681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920749815214004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.71659301717711
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.993120976198043
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2114 -2.9871562 -2.6200879 -2.6184157
|
|
2115 -2.9871562 -2.6200879 -2.6145995
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71264111001922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37165092147884
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.71496112544967
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.36825541175899
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2115 -2.9871562 -2.6200879 -2.6145995
|
|
2116 -2.9871562 -2.6200879 -2.6200035
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.10495061277249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66507560366557
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.02358734010556
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.70106228941844
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2116 -2.9871562 -2.6200879 -2.6200035
|
|
2117 -2.9871562 -2.6200879 -2.6127151
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.10495061277249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.66507560366557
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.77769045471486
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.40564451135692
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2117 -2.9871562 -2.6200879 -2.6127151
|
|
2118 -2.9871562 -2.6200879 -2.6144668
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95269535421668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50253551358148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 5.01379267811118
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.55057667845651
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2118 -2.9871562 -2.6200879 -2.6144668
|
|
2119 -2.9871562 -2.6200879 -2.6151538
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.95269535421668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.50253551358148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.13902074734077
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.29444277990191
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.22520183960304
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.33449799526064
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2119 -2.9871562 -2.6200879 -2.6151538
|
|
2120 -2.9871562 -2.6200879 -2.6039994
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.13902074734077
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 9.29444277990191
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7265060384922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.84549867293901
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.7632713158779
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.82145874879427
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2120 -2.9871562 -2.6200879 -2.6039994
|
|
2121 -2.9871562 -2.6200879 -2.6167432
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7265060384922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.84549867293901
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49922751902657
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52039463465411
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.4561936092289
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.48818509524066
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2121 -2.9871562 -2.6200879 -2.6167432
|
|
2122 -2.9871562 -2.6200879 -2.6023197
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.49922751902657
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.52039463465411
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.88060106316253
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.960105260122139
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.78331792631789
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.960430355775673
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2122 -2.9871562 -2.6200879 -2.6023197
|
|
2123 -2.9871562 -2.6200879 -2.587116
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.88060106316253
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.960105260122139
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.52396155435811
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.76348131461275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.57654489118825
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.81131917996538
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2123 -2.9871562 -2.6200879 -2.587116
|
|
2124 -2.9871562 -2.6200879 -2.6063564
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.52396155435811
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.76348131461275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95269535421668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50253551358148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.94949764847098
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.44274565333291
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2124 -2.9871562 -2.6200879 -2.6063564
|
|
2125 -2.9871562 -2.6200879 -2.5385927
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.95269535421668
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.50253551358148
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31596373716261
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83819601914949
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.22645022073652
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.75900538346834
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2125 -2.9871562 -2.6200879 -2.5385927
|
|
2126 -2.9871562 -2.6200879 -2.57439
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31596373716261
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.83819601914949
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.131702781107
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31063791431484
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.2269450549145
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.28602925457058
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2126 -2.9871562 -2.6200879 -2.57439
|
|
2127 -2.9871562 -2.6200879 -2.6131375
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.131702781107
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.31063791431484
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.02897904236965
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.27259716499179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.93149653990917
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.2924638341698
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2127 -2.9871562 -2.6200879 -2.6131375
|
|
2128 -2.9871562 -2.6200879 -2.6058255
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 3 x ${x0}
|
|
set atom 3 x 1.02897904236965
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 3 y ${y0}
|
|
set atom 3 y 9.27259716499179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.51557409285624
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75448479218613
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.55205233811457
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.82917621894013
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2128 -2.9871562 -2.6200879 -2.6058255
|
|
2129 -2.9871562 -2.6200879 -2.5924847
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.51557409285624
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.75448479218613
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.41578329323846
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 0.000196850299838794
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2129 -2.9871562 -2.6200879 -2.5924847
|
|
2130 -2.9871562 -2.6200879 -2.6197265
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78193971434718
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31736352361736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.70840985098964
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.24727023757992
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2130 -2.9871562 -2.6200879 -2.6197265
|
|
2131 -2.9871562 -2.6200879 -2.5958322
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78193971434718
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.31736352361736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18122052589761
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43532284822726
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.2494419757496
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.518750861552
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2131 -2.9871562 -2.6200879 -2.5958322
|
|
2132 -2.9871562 -2.6200879 -2.5847612
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.18122052589761
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.43532284822726
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.12337232230998
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.28358571447428
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2132 -2.9871562 -2.6200879 -2.5847612
|
|
2133 -2.9871562 -2.6200879 -2.6025478
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7038741310291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65389419360293
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.6059737880878
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.69498593373431
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2133 -2.9871562 -2.6200879 -2.6025478
|
|
2134 -2.9871562 -2.6200879 -2.59689
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 10.7038741310291
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.65389419360293
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20964491128483
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.4096286090877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.2147117829279
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.31519803133273
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2134 -2.9871562 -2.6200879 -2.59689
|
|
2135 -2.9871562 -2.6200879 -2.5810694
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.20964491128483
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.4096286090877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.51557409285624
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75448479218613
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.41877715109904
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.6553682164682
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2135 -2.9871562 -2.6200879 -2.5810694
|
|
2136 -2.9871562 -2.6200879 -2.5694547
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.51557409285624
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.75448479218613
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.98599239308387
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.925951715219346
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.97489865738899
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.975417896020738
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2136 -2.9871562 -2.6200879 -2.5694547
|
|
2137 -2.9871562 -2.6200879 -2.6069619
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.98599239308387
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.925951715219346
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.31808795690099
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.6091846699019
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.30972831010381
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.57299091761308
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2137 -2.9871562 -2.6200879 -2.6069619
|
|
2138 -2.9871562 -2.6200879 -2.6225973
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.6225973127486
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 417
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.12744101880885
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56631985441675
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.06254464982844
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.65305718914499
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2138 -2.9871562 -2.6225973 -2.6225973
|
|
2139 -2.9871562 -2.6225973 -2.5998862
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.12744101880885
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.56631985441675
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.58818526743528
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.79969125173157
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.58521930454847
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.81828533790177
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2139 -2.9871562 -2.6225973 -2.5998862
|
|
2140 -2.9871562 -2.6225973 -2.6236487
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.62364873252181
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 418
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.98550258834353
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47227353588572
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.89791622121325
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.39410578743449
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2140 -2.9871562 -2.6236487 -2.6236487
|
|
2141 -2.9871562 -2.6236487 -2.5969675
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.98550258834353
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.47227353588572
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.84254707057468
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.912364717233509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.87521219213001
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.994567557084888
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2141 -2.9871562 -2.6236487 -2.5969675
|
|
2142 -2.9871562 -2.6236487 -2.6143354
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.84254707057468
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.912364717233509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 7.96191276906825
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.36252727426584
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2142 -2.9871562 -2.6236487 -2.6143354
|
|
2143 -2.9871562 -2.6236487 -2.6076814
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.29028950968
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46599212423793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.3269579891226
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.38312428728572
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2143 -2.9871562 -2.6236487 -2.6076814
|
|
2144 -2.9871562 -2.6236487 -2.6039298
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.29028950968
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.46599212423793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.65343800981474
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85940663787225
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.65179307659102
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.85066882344583
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2144 -2.9871562 -2.6236487 -2.6039298
|
|
2145 -2.9871562 -2.6236487 -2.6241195
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.62411949608528
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 419
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.54070384342442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.62746680920321
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.52148601848851
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.57813051884371
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2145 -2.9871562 -2.6241195 -2.6241195
|
|
2146 -2.9871562 -2.6241195 -2.6300298
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.63002982078278
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 420
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.21367698351251
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.83594119115007
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2146 -2.9871562 -2.6300298 -2.6300298
|
|
2147 -2.9871562 -2.6300298 -2.6199512
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.509818597236538
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.85319542857507
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2147 -2.9871562 -2.6300298 -2.6199512
|
|
2148 -2.9871562 -2.6300298 -2.6147826
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.45119087536107
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.50670339193606
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2148 -2.9871562 -2.6300298 -2.6147826
|
|
2149 -2.9871562 -2.6300298 -2.603663
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.71933239896727
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.76648275011941
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2149 -2.9871562 -2.6300298 -2.603663
|
|
2150 -2.9871562 -2.6300298 -2.5927919
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.98599239308387
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.925951715219346
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.93179502207786
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.948751588571397
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2150 -2.9871562 -2.6300298 -2.5927919
|
|
2151 -2.9871562 -2.6300298 -2.61037
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.98599239308387
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.925951715219346
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57771970509168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0528771042823788
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.66187344072934
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.0345873475074765
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2151 -2.9871562 -2.6300298 -2.61037
|
|
2152 -2.9871562 -2.6300298 -2.5936973
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.57771970509168
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0528771042823788
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.48750804502736
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.45525549974704
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2152 -2.9871562 -2.6300298 -2.5936973
|
|
2153 -2.9871562 -2.6300298 -2.6272691
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.52148601848851
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57813051884371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.49765412647496
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.61887504999834
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2153 -2.9871562 -2.6300298 -2.6272691
|
|
2154 -2.9871562 -2.6300298 -2.6124774
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.52148601848851
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.57813051884371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.84027757286369
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.939836986768573
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2154 -2.9871562 -2.6300298 -2.6124774
|
|
2155 -2.9871562 -2.6300298 -2.6198505
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57288145302412
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68945432467593
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.59767272947905
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.63454348607196
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2155 -2.9871562 -2.6300298 -2.6198505
|
|
2156 -2.9871562 -2.6300298 -2.6234128
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.57288145302412
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.68945432467593
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.561173851886656
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.96259361099037
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2156 -2.9871562 -2.6300298 -2.6234128
|
|
2157 -2.9871562 -2.6300298 -2.6232034
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71264111001922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37165092147884
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.6349093218608
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.37413177408275
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2157 -2.9871562 -2.6300298 -2.6232034
|
|
2158 -2.9871562 -2.6300298 -2.6175069
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.22737614551888
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.80675087733399
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2158 -2.9871562 -2.6300298 -2.6175069
|
|
2159 -2.9871562 -2.6300298 -2.621983
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80623258868343
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50073292986383
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.8936877421487
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.46438070074548
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2159 -2.9871562 -2.6300298 -2.621983
|
|
2160 -2.9871562 -2.6300298 -2.6187508
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.80623258868343
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.50073292986383
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.35552197773667
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.31590668287539
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2160 -2.9871562 -2.6300298 -2.6187508
|
|
2161 -2.9871562 -2.6300298 -2.6084269
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72890197554714
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0604893166903
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.69528594533092
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.04593522142205
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2161 -2.9871562 -2.6300298 -2.6084269
|
|
2162 -2.9871562 -2.6300298 -2.6296063
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72890197554714
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.0604893166903
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.89040735601722
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45623155371179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.851180287593
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.52295089498987
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2162 -2.9871562 -2.6300298 -2.6296063
|
|
2163 -2.9871562 -2.6300298 -2.6208491
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.89040735601722
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.45623155371179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.39618613559972
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y -0.00179249048233031
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2163 -2.9871562 -2.6300298 -2.6208491
|
|
2164 -2.9871562 -2.6300298 -2.6210892
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57771970509168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0528771042823788
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.64814867256757
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.10313868522644
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2164 -2.9871562 -2.6300298 -2.6210892
|
|
2165 -2.9871562 -2.6300298 -2.6001981
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.57771970509168
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0528771042823788
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.5878455599004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28117802846759
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.5800406058484
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.29389863717883
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2165 -2.9871562 -2.6300298 -2.6001981
|
|
2166 -2.9871562 -2.6300298 -2.6272467
|
|
Loop time of 3.88622e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2573.2% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.5878455599004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.28117802846759
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.92159051854602
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.79073218079903
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.92034897763721
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.80042437287667
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2166 -2.9871562 -2.6300298 -2.6272467
|
|
2167 -2.9871562 -2.6300298 -2.6322889
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.63228891003272
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 421
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59829139590045
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77385951253275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.4987298834302
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.85646014186243
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2167 -2.9871562 -2.6322889 -2.6322889
|
|
2168 -2.9871562 -2.6322889 -2.5793617
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.59829139590045
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.77385951253275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.09315902630196
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.93753177306718
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2168 -2.9871562 -2.6322889 -2.5793617
|
|
2169 -2.9871562 -2.6322889 -2.614135
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.98550258834353
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47227353588572
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.90453726012698
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.54901037947169
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2169 -2.9871562 -2.6322889 -2.614135
|
|
2170 -2.9871562 -2.6322889 -2.6215569
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.98550258834353
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.47227353588572
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1320222262403
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.69859794350961
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2170 -2.9871562 -2.6322889 -2.6215569
|
|
2171 -2.9871562 -2.6322889 -2.6288003
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2496.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07343188841992
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85961672446793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.12613419612103
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.80544604442185
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2171 -2.9871562 -2.6322889 -2.6288003
|
|
2172 -2.9871562 -2.6322889 -2.621496
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.26636731068002
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.62028306668001
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2172 -2.9871562 -2.6322889 -2.621496
|
|
2173 -2.9871562 -2.6322889 -2.6236692
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.01636735795833
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.26556610979135
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2173 -2.9871562 -2.6322889 -2.6236692
|
|
2174 -2.9871562 -2.6322889 -2.6203641
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.77048265575706
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.924355049836963
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2174 -2.9871562 -2.6322889 -2.6203641
|
|
2175 -2.9871562 -2.6322889 -2.6320058
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0324913382529836
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.50569564049439
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 0.0636872649192434
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.53414071743683
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2175 -2.9871562 -2.6322889 -2.6320058
|
|
2176 -2.9871562 -2.6322889 -2.6306367
|
|
Loop time of 3.98159e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2511.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 0.0324913382529836
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.50569564049439
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.98550258834353
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47227353588572
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 6.03180845935336
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.39347034231654
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2176 -2.9871562 -2.6322889 -2.6306367
|
|
2177 -2.9871562 -2.6322889 -2.6120081
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.98550258834353
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.47227353588572
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78193971434718
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31736352361736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.81691999951487
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.36904389776287
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2177 -2.9871562 -2.6322889 -2.6120081
|
|
2178 -2.9871562 -2.6322889 -2.6272706
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78193971434718
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.31736352361736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.41105691034568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86285059831208
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.46483083803428
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.91416575095719
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2178 -2.9871562 -2.6322889 -2.6272706
|
|
2179 -2.9871562 -2.6322889 -2.6138827
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 35 x ${x0}
|
|
set atom 35 x 7.41105691034568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 35 y ${y0}
|
|
set atom 35 y 1.86285059831208
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.35099447487909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92307773015564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.40857841490823
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 1.93947959325378
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2179 -2.9871562 -2.6322889 -2.6138827
|
|
2180 -2.9871562 -2.6322889 -2.6300536
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.35099447487909
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 1.92307773015564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.33377490440275
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0986716747283911
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2180 -2.9871562 -2.6322889 -2.6300536
|
|
2181 -2.9871562 -2.6322889 -2.6040488
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.56246399083997
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.82391414208543
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2181 -2.9871562 -2.6322889 -2.6040488
|
|
2182 -2.9871562 -2.6322889 -2.5518993
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.50235789218808
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.73372400565278
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68984863638659
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46641751066677
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.71058839440127
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.40961356894009
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2182 -2.9871562 -2.6322889 -2.5518993
|
|
2183 -2.9871562 -2.6322889 -2.6201289
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68984863638659
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46641751066677
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.131702781107
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31063791431484
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1170206431408
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.22587324298916
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2183 -2.9871562 -2.6322889 -2.6201289
|
|
2184 -2.9871562 -2.6322889 -2.5977447
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.131702781107
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.31063791431484
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.45325187602465
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.81180926940507
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.45206713834231
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.71919764659471
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2184 -2.9871562 -2.6322889 -2.5977447
|
|
2185 -2.9871562 -2.6322889 -2.572987
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 37 x ${x0}
|
|
set atom 37 x 8.45325187602465
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 37 y ${y0}
|
|
set atom 37 y 1.81180926940507
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.30447902122842
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.49337648098665
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2185 -2.9871562 -2.6322889 -2.572987
|
|
2186 -2.9871562 -2.6322889 -2.5833659
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.72909265040038
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.37319054928089
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2186 -2.9871562 -2.6322889 -2.5833659
|
|
2187 -2.9871562 -2.6322889 -2.6313097
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 8.04629015325405
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.991149731386035
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2187 -2.9871562 -2.6322889 -2.6313097
|
|
2188 -2.9871562 -2.6322889 -2.5606987
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.72629815815566
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.43253261175418
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2188 -2.9871562 -2.6322889 -2.5606987
|
|
2189 -2.9871562 -2.6322889 -2.6230473
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78193971434718
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31736352361736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.72285469094401
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.26033793605861
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2189 -2.9871562 -2.6322889 -2.6230473
|
|
2190 -2.9871562 -2.6322889 -2.6171205
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78193971434718
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.31736352361736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.12744101880885
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.56631985441675
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.11976422666408
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.57524594799509
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2190 -2.9871562 -2.6322889 -2.6171205
|
|
2191 -2.9871562 -2.6322889 -2.6338345
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.63383448170289
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 422
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54984512486879
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.69442252679001
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.53393265166704
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.68288493914734
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2191 -2.9871562 -2.6338345 -2.6338345
|
|
2192 -2.9871562 -2.6338345 -2.6328952
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54984512486879
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.69442252679001
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.56698740560781
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.52560106840396
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2192 -2.9871562 -2.6338345 -2.6328952
|
|
2193 -2.9871562 -2.6338345 -2.5925507
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.15111655909569
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52915453449718
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.12499762494118
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.61235633627407
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2193 -2.9871562 -2.6338345 -2.5925507
|
|
2194 -2.9871562 -2.6338345 -2.5887344
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.15111655909569
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.52915453449718
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01011228838607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6700352584736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.08131275454208
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.58683464878961
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2194 -2.9871562 -2.6338345 -2.5887344
|
|
2195 -2.9871562 -2.6338345 -2.6031246
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.01011228838607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.6700352584736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7265060384922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.84549867293901
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.7447922309093
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.85953156135149
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2195 -2.9871562 -2.6338345 -2.6031246
|
|
2196 -2.9871562 -2.6338345 -2.6342992
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.63429916592371
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 423
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.04742242375061
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46128811375131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 7.13373081961319
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.41826692358484
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2196 -2.9871562 -2.6342992 -2.6342992
|
|
2197 -2.9871562 -2.6342992 -2.5868344
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 74 x ${x0}
|
|
set atom 74 x 7.04742242375061
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 74 y ${y0}
|
|
set atom 74 y 6.46128811375131
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.58315851568957
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.4696780196577
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2197 -2.9871562 -2.6342992 -2.5868344
|
|
2198 -2.9871562 -2.6342992 -2.6105888
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.98550258834353
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47227353588572
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.90427672822466
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.52109033600321
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2198 -2.9871562 -2.6342992 -2.6105888
|
|
2199 -2.9871562 -2.6342992 -2.6267697
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.98550258834353
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.47227353588572
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.65504903673907
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.70091630572244
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2199 -2.9871562 -2.6342992 -2.6267697
|
|
2200 -2.9871562 -2.6342992 -2.6337751
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.16867010354557
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.66352042718065
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2200 -2.9871562 -2.6342992 -2.6337751
|
|
2201 -2.9871562 -2.6342992 -2.5990786
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.35422850051785
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41203050937915
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.36143123308087
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.41034705963397
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2201 -2.9871562 -2.6342992 -2.5990786
|
|
2202 -2.9871562 -2.6342992 -2.6351018
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.63510179114588
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 424
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.08702215551235
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.32450740255411
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2202 -2.9871562 -2.6351018 -2.6351018
|
|
2203 -2.9871562 -2.6351018 -2.6286257
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.58555344500963
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.67622888033586
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.56843688645784
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.60343744700151
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2203 -2.9871562 -2.6351018 -2.6286257
|
|
2204 -2.9871562 -2.6351018 -2.6400046
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.64000457866274
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 425
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.10495061277249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66507560366557
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.17066257594922
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.71952209824488
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2204 -2.9871562 -2.6400046 -2.6400046
|
|
2205 -2.9871562 -2.6400046 -2.6139619
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.10495061277249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.66507560366557
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.51590118248235
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y -0.0645892143249512
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2205 -2.9871562 -2.6400046 -2.6139619
|
|
2206 -2.9871562 -2.6400046 -2.6259376
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.6009168970563
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.937610264528124
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.55396683096667
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.992782159555285
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2206 -2.9871562 -2.6400046 -2.6259376
|
|
2207 -2.9871562 -2.6400046 -2.6252524
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.52148601848851
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57813051884371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.51376069624196
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.54271740858751
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2207 -2.9871562 -2.6400046 -2.6252524
|
|
2208 -2.9871562 -2.6400046 -2.6371516
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.52148601848851
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.57813051884371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.76883873222945
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.34022552099491
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2208 -2.9871562 -2.6400046 -2.6371516
|
|
2209 -2.9871562 -2.6400046 -2.6297792
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.72996987302732
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.70884538048669
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2209 -2.9871562 -2.6400046 -2.6297792
|
|
2210 -2.9871562 -2.6400046 -2.6345707
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 7.99520061611034
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.29110680736597
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2210 -2.9871562 -2.6400046 -2.6345707
|
|
2211 -2.9871562 -2.6400046 -2.6297228
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0324913382529836
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.50569564049439
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 0.0358376145362478
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.43615223114686
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2211 -2.9871562 -2.6400046 -2.6297228
|
|
2212 -2.9871562 -2.6400046 -2.6189536
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 0.0324913382529836
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.50569564049439
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68984863638659
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46641751066677
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.64926711201449
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.42752619520656
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2212 -2.9871562 -2.6400046 -2.6189536
|
|
2213 -2.9871562 -2.6400046 -2.6285041
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68984863638659
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46641751066677
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57288145302412
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68945432467593
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.54570526360151
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.7519022302164
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2213 -2.9871562 -2.6400046 -2.6285041
|
|
2214 -2.9871562 -2.6400046 -2.6342096
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.57288145302412
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.68945432467593
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.67618905504179
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.72777192944451
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2214 -2.9871562 -2.6400046 -2.6342096
|
|
2215 -2.9871562 -2.6400046 -2.6182832
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.66362923859236
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.65359488671022
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.59947838066694
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.67939071600633
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2215 -2.9871562 -2.6400046 -2.6182832
|
|
2216 -2.9871562 -2.6400046 -2.6191633
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.66362923859236
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.65359488671022
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.62403216242571
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.29291338838634
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2216 -2.9871562 -2.6400046 -2.6191633
|
|
2217 -2.9871562 -2.6400046 -2.6267658
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1167970065137
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.82928897115091
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2217 -2.9871562 -2.6400046 -2.6267658
|
|
2218 -2.9871562 -2.6400046 -2.6275431
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.33048575321104
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.61187879984575
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2218 -2.9871562 -2.6400046 -2.6275431
|
|
2219 -2.9871562 -2.6400046 -2.600824
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.51125212747823
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0327272295951843
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2219 -2.9871562 -2.6400046 -2.600824
|
|
2220 -2.9871562 -2.6400046 -2.6316097
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.46753388483297
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0335806965827942
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.4954539732131
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.67961403104166
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2220 -2.9871562 -2.6400046 -2.6316097
|
|
2221 -2.9871562 -2.6400046 -2.6108998
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69106418092681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920749815214004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.75544536312057
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.859600444543685
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2221 -2.9871562 -2.6400046 -2.6108998
|
|
2222 -2.9871562 -2.6400046 -2.6087973
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.01011228838607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6700352584736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.00678724327727
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.66030267828866
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2222 -2.9871562 -2.6400046 -2.6087973
|
|
2223 -2.9871562 -2.6400046 -2.6405961
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.64059614290171
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 426
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11815181096249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44427507248187
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.1602623256033
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.49009318676257
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2223 -2.9871562 -2.6405961 -2.6405961
|
|
2224 -2.9871562 -2.6405961 -2.6305458
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.11815181096249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.44427507248187
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37311956961365
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73546738190782
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.40494968970032
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.70771776003969
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2224 -2.9871562 -2.6405961 -2.6305458
|
|
2225 -2.9871562 -2.6405961 -2.6364564
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.37311956961365
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.73546738190782
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20964491128483
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.4096286090877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.1577268099741
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.34258509006762
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2225 -2.9871562 -2.6405961 -2.6364564
|
|
2226 -2.9871562 -2.6405961 -2.5943055
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.20964491128483
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.4096286090877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.50235789218808
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73372400565278
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.42922221818829
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.64031273884904
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2226 -2.9871562 -2.6405961 -2.5943055
|
|
2227 -2.9871562 -2.6405961 -2.6410756
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.64107558412428
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 427
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2036228899023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.57710585946008
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.105140138056
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.55639567727014
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2227 -2.9871562 -2.6410756 -2.6410756
|
|
2228 -2.9871562 -2.6410756 -2.6188203
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.2036228899023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.57710585946008
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16288858372719
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.74496568793221
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.24345780331642
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.75250763052865
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2228 -2.9871562 -2.6410756 -2.6188203
|
|
2229 -2.9871562 -2.6410756 -2.6211932
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.16288858372719
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.74496568793221
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.00650296488449
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.36708772100505
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2229 -2.9871562 -2.6410756 -2.6211932
|
|
2230 -2.9871562 -2.6410756 -2.6396451
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.76744719385444
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 1.02594481300148
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2230 -2.9871562 -2.6410756 -2.6396451
|
|
2231 -2.9871562 -2.6410756 -2.6261878
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.66362923859236
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.65359488671022
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.72032564161894
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.75145021622377
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2231 -2.9871562 -2.6410756 -2.6261878
|
|
2232 -2.9871562 -2.6410756 -2.5735543
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.66362923859236
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.65359488671022
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.10495061277249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66507560366557
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.05451768039563
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.66938821429179
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2232 -2.9871562 -2.6410756 -2.5735543
|
|
2233 -2.9871562 -2.6410756 -2.6395835
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.10495061277249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.66507560366557
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72890197554714
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0604893166903
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.78728452244884
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.0832007367495
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2233 -2.9871562 -2.6410756 -2.6395835
|
|
2234 -2.9871562 -2.6410756 -2.6247899
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72890197554714
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.0604893166903
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.56843688645784
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.60343744700151
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.54218665519182
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.53261637633043
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2234 -2.9871562 -2.6410756 -2.6247899
|
|
2235 -2.9871562 -2.6410756 -2.6165417
|
|
Loop time of 8.39233e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
1191.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.56843688645784
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.60343744700151
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.81639500180369
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.66692263239786
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2235 -2.9871562 -2.6410756 -2.6165417
|
|
2236 -2.9871562 -2.6410756 -2.6386172
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09958864171057
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75573046180108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.03172226864844
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.84891916486123
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2236 -2.9871562 -2.6410756 -2.6386172
|
|
2237 -2.9871562 -2.6410756 -2.611936
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.09958864171057
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.75573046180108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.581514568725493
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.965820964086379
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2237 -2.9871562 -2.6410756 -2.611936
|
|
2238 -2.9871562 -2.6410756 -2.6300769
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.35099447487909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92307773015564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.44059519290048
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 1.90739241025513
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2238 -2.9871562 -2.6410756 -2.6300769
|
|
2239 -2.9871562 -2.6410756 -2.6357043
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.35099447487909
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 1.92307773015564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.04742242375061
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46128811375131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 6.95081213989899
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.44733249680032
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2239 -2.9871562 -2.6410756 -2.6357043
|
|
2240 -2.9871562 -2.6410756 -2.6241654
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 74 x ${x0}
|
|
set atom 74 x 7.04742242375061
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 74 y ${y0}
|
|
set atom 74 y 6.46128811375131
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.20556546488
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.955296619642108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.2960436228771
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.934980066526263
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2240 -2.9871562 -2.6410756 -2.6241654
|
|
2241 -2.9871562 -2.6410756 -2.6150569
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.20556546488
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.955296619642108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.99767959712841
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.893401058423847
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2241 -2.9871562 -2.6410756 -2.6150569
|
|
2242 -2.9871562 -2.6410756 -2.6359831
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.6009168970563
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.937610264528124
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.60156400084277
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 1.000195189226
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2242 -2.9871562 -2.6410756 -2.6359831
|
|
2243 -2.9871562 -2.6410756 -2.6306166
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31596373716261
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83819601914949
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.35584142604734
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.74454156539506
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2243 -2.9871562 -2.6410756 -2.6306166
|
|
2244 -2.9871562 -2.6410756 -2.6098522
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31596373716261
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.83819601914949
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54984512486879
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.69442252679001
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.51070425668184
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.69789800210129
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2244 -2.9871562 -2.6410756 -2.6098522
|
|
2245 -2.9871562 -2.6410756 -2.6354104
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54984512486879
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.69442252679001
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7447922309093
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85953156135149
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.6484573085956
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.82453149936266
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2245 -2.9871562 -2.6410756 -2.6354104
|
|
2246 -2.9871562 -2.6410756 -2.625782
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7447922309093
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.85953156135149
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.56843688645784
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.60343744700151
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.60829929271165
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.58365793173509
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2246 -2.9871562 -2.6410756 -2.625782
|
|
2247 -2.9871562 -2.6410756 -2.6367417
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.56843688645784
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.60343744700151
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72890197554714
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0604893166903
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.70386859694607
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.14530382941994
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2247 -2.9871562 -2.6410756 -2.6367417
|
|
2248 -2.9871562 -2.6410756 -2.6074789
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72890197554714
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.0604893166903
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.74028841732619
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.37644991007114
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2248 -2.9871562 -2.6410756 -2.6074789
|
|
2249 -2.9871562 -2.6410756 -2.6389771
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.36383705535795
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0853260159492468
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2249 -2.9871562 -2.6410756 -2.6389771
|
|
2250 -2.9871562 -2.6410756 -2.6144278
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.55247208952685
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.69970897787972
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2250 -2.9871562 -2.6410756 -2.6144278
|
|
2251 -2.9871562 -2.6410756 -2.6323976
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.51557409285624
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75448479218613
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.4643855285557
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.79889360232483
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2251 -2.9871562 -2.6410756 -2.6323976
|
|
2252 -2.9871562 -2.6410756 -2.6412517
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.64125166841023
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 428
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59829139590045
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77385951253275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.65743353247424
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.83319823714594
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2252 -2.9871562 -2.6412517 -2.6412517
|
|
2253 -2.9871562 -2.6412517 -2.6344778
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.59829139590045
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.77385951253275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.98550258834353
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47227353588572
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.89260969121447
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.43967743650904
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2253 -2.9871562 -2.6412517 -2.6344778
|
|
2254 -2.9871562 -2.6412517 -2.6260826
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.98550258834353
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.47227353588572
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80623258868343
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50073292986383
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.84129056254512
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.55281087891092
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2254 -2.9871562 -2.6412517 -2.6260826
|
|
2255 -2.9871562 -2.6412517 -2.6253133
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.80623258868343
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.50073292986383
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.09351496973678
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.46499019779262
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2255 -2.9871562 -2.6412517 -2.6253133
|
|
2256 -2.9871562 -2.6412517 -2.5980626
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59829139590045
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77385951253275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.53530735850116
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.80488238307337
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2256 -2.9871562 -2.6412517 -2.5980626
|
|
2257 -2.9871562 -2.6412517 -2.6260632
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.59829139590045
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.77385951253275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.13902074734077
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.29444277990191
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.1029408518444
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.37131454456179
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2257 -2.9871562 -2.6412517 -2.6260632
|
|
2258 -2.9871562 -2.6412517 -2.6321861
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.13902074734077
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 9.29444277990191
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.00678724327727
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66030267828866
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 6.96033571043654
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.57169719094201
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2258 -2.9871562 -2.6412517 -2.6321861
|
|
2259 -2.9871562 -2.6412517 -2.5889069
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.00678724327727
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.66030267828866
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.20556546488
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.955296619642108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.1851203922291
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.955667336690753
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2259 -2.9871562 -2.6412517 -2.5889069
|
|
2260 -2.9871562 -2.6412517 -2.6426885
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.64268845966206
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 429
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.92034897763721
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.80042437287667
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.8927123780965
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.81548951836922
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2260 -2.9871562 -2.6426885 -2.6426885
|
|
2261 -2.9871562 -2.6426885 -2.6339392
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.92034897763721
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.80042437287667
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7447922309093
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85953156135149
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.7294097741298
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.88619456670351
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2261 -2.9871562 -2.6426885 -2.6339392
|
|
2262 -2.9871562 -2.6426885 -2.6416636
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7447922309093
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.85953156135149
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.28699727455045
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y -0.0275209188461329
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2262 -2.9871562 -2.6426885 -2.6416636
|
|
2263 -2.9871562 -2.6426885 -2.6379106
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80623258868343
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50073292986383
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.85176371852047
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.41572018400659
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2263 -2.9871562 -2.6426885 -2.6379106
|
|
2264 -2.9871562 -2.6426885 -2.6333702
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.80623258868343
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.50073292986383
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.45325187602465
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.81180926940507
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.36870536961977
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.86362109563417
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2264 -2.9871562 -2.6426885 -2.6333702
|
|
2265 -2.9871562 -2.6426885 -2.5900465
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 37 x ${x0}
|
|
set atom 37 x 8.45325187602465
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 37 y ${y0}
|
|
set atom 37 y 1.81180926940507
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.66030511736651
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.60460476035043
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2265 -2.9871562 -2.6426885 -2.5900465
|
|
2266 -2.9871562 -2.6426885 -2.6323902
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.480583484569456
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38369611419733
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.429380102554228
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.43213272012766
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2266 -2.9871562 -2.6426885 -2.6323902
|
|
2267 -2.9871562 -2.6426885 -2.6333522
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.480583484569456
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.38369611419733
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59829139590045
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77385951253275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.66071896433612
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.77580393525461
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2267 -2.9871562 -2.6426885 -2.6333522
|
|
2268 -2.9871562 -2.6426885 -2.6366772
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.59829139590045
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.77385951253275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.480583484569456
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38369611419733
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.538078375259306
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.47642007984217
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2268 -2.9871562 -2.6426885 -2.6366772
|
|
2269 -2.9871562 -2.6426885 -2.6035773
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.480583484569456
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.38369611419733
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.66362923859236
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.65359488671022
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.60544870375273
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.60880309288698
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2269 -2.9871562 -2.6426885 -2.6035773
|
|
2270 -2.9871562 -2.6426885 -2.629957
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.66362923859236
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.65359488671022
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.86486456035911
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 1.01032383035454
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2270 -2.9871562 -2.6426885 -2.629957
|
|
2271 -2.9871562 -2.6426885 -2.6019734
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.26565549770261
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y -0.0675253987312342
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2271 -2.9871562 -2.6426885 -2.6019734
|
|
2272 -2.9871562 -2.6426885 -2.6204816
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.45467952568741
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.54700359051425
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2272 -2.9871562 -2.6426885 -2.6204816
|
|
2273 -2.9871562 -2.6426885 -2.6201268
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.31533217509003
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.51822422688205
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2273 -2.9871562 -2.6426885 -2.6201268
|
|
2274 -2.9871562 -2.6426885 -2.6341932
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09545654971154
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37382508434351
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.01535943467172
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.3680972448736
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2274 -2.9871562 -2.6426885 -2.6341932
|
|
2275 -2.9871562 -2.6426885 -2.6165131
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 98 x ${x0}
|
|
set atom 98 x 9.09545654971154
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 98 y ${y0}
|
|
set atom 98 y 8.37382508434351
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0324913382529836
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.50569564049439
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x -0.0266764163971324
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.57652953808503
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2275 -2.9871562 -2.6426885 -2.6165131
|
|
2276 -2.9871562 -2.6426885 -2.6354656
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 0.0324913382529836
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.50569564049439
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1949820045492
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.79717249842981
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2276 -2.9871562 -2.6426885 -2.6354656
|
|
2277 -2.9871562 -2.6426885 -2.6384679
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1789412740728
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.78276804658273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.20964491128483
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.4096286090877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.21955398082295
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.40080375995898
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2277 -2.9871562 -2.6426885 -2.6384679
|
|
2278 -2.9871562 -2.6426885 -2.6431841
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.64318405115012
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 430
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.49737423816149
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2278668593201
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.56200896659319
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.2929022978577
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2278 -2.9871562 -2.6431841 -2.6431841
|
|
2279 -2.9871562 -2.6431841 -2.6450092
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.64500919483601
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 431
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.94641846377841
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67712874764368
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 6.04491950232974
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.65286417359278
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2279 -2.9871562 -2.6450092 -2.6450092
|
|
2280 -2.9871562 -2.6450092 -2.6061872
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.94641846377841
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.67712874764368
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.18523547410527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.96640520474976
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.26790070294896
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.87084032676285
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2280 -2.9871562 -2.6450092 -2.6061872
|
|
2281 -2.9871562 -2.6450092 -2.6064393
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.18523547410527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.96640520474976
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49922751902657
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52039463465411
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.49270002364235
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.51694749539096
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2281 -2.9871562 -2.6450092 -2.6064393
|
|
2282 -2.9871562 -2.6450092 -2.6445471
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.64454709192047
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 432
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69106418092681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920749815214004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.70520672996474
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 1.01218267272743
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2282 -2.9871562 -2.6445471 -2.6445471
|
|
2283 -2.9871562 -2.6445471 -2.6362693
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.94641846377841
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67712874764368
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.91179985959521
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.6605473672764
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2283 -2.9871562 -2.6445471 -2.6362693
|
|
2284 -2.9871562 -2.6445471 -2.6411967
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.94641846377841
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.67712874764368
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.9014171087676
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.39379937566813
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2284 -2.9871562 -2.6445471 -2.6411967
|
|
2285 -2.9871562 -2.6445471 -2.6243639
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.42922221818829
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.64031273884904
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.36596104303265
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.57719696326387
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2285 -2.9871562 -2.6445471 -2.6243639
|
|
2286 -2.9871562 -2.6445471 -2.5743396
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.42922221818829
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.64031273884904
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11356125195676
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71681254668367
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.05011377652341
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.71356597705019
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2286 -2.9871562 -2.6445471 -2.5743396
|
|
2287 -2.9871562 -2.6445471 -2.6432544
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.11356125195676
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.71681254668367
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.45546932934839
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46753717985414
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.4858426523121
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.56322861042283
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2287 -2.9871562 -2.6445471 -2.6432544
|
|
2288 -2.9871562 -2.6445471 -2.6092639
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.45546932934839
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.46753717985414
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.16208166519509
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.92145010612077
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2288 -2.9871562 -2.6445471 -2.6092639
|
|
2289 -2.9871562 -2.6445471 -2.6390355
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.89040735601722
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45623155371179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.89226795076667
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.38869155184259
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2289 -2.9871562 -2.6445471 -2.6390355
|
|
2290 -2.9871562 -2.6445471 -2.6295386
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.89040735601722
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.45623155371179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.71316728790235
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.68624610060617
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2290 -2.9871562 -2.6445471 -2.6295386
|
|
2291 -2.9871562 -2.6445471 -2.6427901
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.29467339594575
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.36059635010028
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2291 -2.9871562 -2.6445471 -2.6427901
|
|
2292 -2.9871562 -2.6445471 -2.6380362
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07343188841992
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85961672446793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.08819289525204
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.87450131557053
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2292 -2.9871562 -2.6445471 -2.6380362
|
|
2293 -2.9871562 -2.6445471 -2.642668
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.45546932934839
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46753717985414
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.40300951718408
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.37146181192659
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2293 -2.9871562 -2.6445471 -2.642668
|
|
2294 -2.9871562 -2.6445471 -2.6352622
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.45546932934839
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.46753717985414
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.45546932934839
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46753717985414
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.44710795401651
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.41837643709443
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2294 -2.9871562 -2.6445471 -2.6352622
|
|
2295 -2.9871562 -2.6445471 -2.6462257
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.64622568175787
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 433
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.4429693770321
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y -0.0132392525672877
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2295 -2.9871562 -2.6462257 -2.6462257
|
|
2296 -2.9871562 -2.6462257 -2.6430755
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.14977384566822
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.66356789631975
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2296 -2.9871562 -2.6462257 -2.6430755
|
|
2297 -2.9871562 -2.6462257 -2.5988474
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69106418092681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920749815214004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.71990250547362
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 1.01698329042229
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2297 -2.9871562 -2.6462257 -2.5988474
|
|
2298 -2.9871562 -2.6462257 -2.6354486
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.94641846377841
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67712874764368
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.91362614591113
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.75788418406412
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2298 -2.9871562 -2.6462257 -2.6354486
|
|
2299 -2.9871562 -2.6462257 -2.5972976
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.94641846377841
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.67712874764368
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.65179307659102
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85066882344583
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.6111364503665
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.81444189521173
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2299 -2.9871562 -2.6462257 -2.5972976
|
|
2300 -2.9871562 -2.6462257 -2.6400058
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.65179307659102
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85066882344583
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.31109680016251
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.32593559351229
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2300 -2.9871562 -2.6462257 -2.6400058
|
|
2301 -2.9871562 -2.6462257 -2.6294681
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.24231749851914
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.84011848352022
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2301 -2.9871562 -2.6462257 -2.6294681
|
|
2302 -2.9871562 -2.6462257 -2.6138171
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.88060106316253
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.960105260122139
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.78229731598541
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 1.00628933500083
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2302 -2.9871562 -2.6462257 -2.6138171
|
|
2303 -2.9871562 -2.6462257 -2.6112613
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.88060106316253
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.960105260122139
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.32301615555497
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.59390474503238
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2303 -2.9871562 -2.6462257 -2.6112613
|
|
2304 -2.9871562 -2.6462257 -2.6373713
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.54734552661505
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.812884886968459
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2304 -2.9871562 -2.6462257 -2.6373713
|
|
2305 -2.9871562 -2.6462257 -2.6288119
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.24272296507568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0256201386451842
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.25739760477752
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 0.0785661339759947
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2305 -2.9871562 -2.6462257 -2.6288119
|
|
2306 -2.9871562 -2.6462257 -2.6390722
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.24272296507568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.0256201386451842
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.00678724327727
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66030267828866
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.06153705397292
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.60557631606027
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2306 -2.9871562 -2.6462257 -2.6390722
|
|
2307 -2.9871562 -2.6462257 -2.6332779
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.00678724327727
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.66030267828866
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.29946220000001
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.94335071227617
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2307 -2.9871562 -2.6462257 -2.6332779
|
|
2308 -2.9871562 -2.6462257 -2.6451738
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7447922309093
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85953156135149
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.8242043574504
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.87989725253649
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2308 -2.9871562 -2.6462257 -2.6451738
|
|
2309 -2.9871562 -2.6462257 -2.6293549
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7447922309093
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.85953156135149
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1789412740728
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78276804658273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1636192683241
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.70693036290506
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2309 -2.9871562 -2.6462257 -2.6293549
|
|
2310 -2.9871562 -2.6462257 -2.6460169
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.64601691110067
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 434
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.25235247373144
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y -0.0323669195175075
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2310 -2.9871562 -2.6460169 -2.6460169
|
|
2311 -2.9871562 -2.6460169 -2.6411638
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.67578153490801
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.32772495664653
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2311 -2.9871562 -2.6460169 -2.6411638
|
|
2312 -2.9871562 -2.6460169 -2.63842
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.1481280064539
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.65371760888231
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2312 -2.9871562 -2.6460169 -2.63842
|
|
2313 -2.9871562 -2.6460169 -2.5920899
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.24272296507568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0256201386451842
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.27178276856155
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 0.00600513219834582
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2313 -2.9871562 -2.6460169 -2.5920899
|
|
2314 -2.9871562 -2.6460169 -2.646375
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.6463750258467
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 435
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.85395387927179
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.63480998629496
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2314 -2.9871562 -2.646375 -2.646375
|
|
2315 -2.9871562 -2.646375 -2.6457898
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.89040735601722
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45623155371179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.97525910972892
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.40792730585565
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2315 -2.9871562 -2.646375 -2.6457898
|
|
2316 -2.9871562 -2.646375 -2.6210654
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.89040735601722
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.45623155371179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7447922309093
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85953156135149
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.7257410605602
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.94946087977953
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2316 -2.9871562 -2.646375 -2.6210654
|
|
2317 -2.9871562 -2.646375 -2.6107453
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7447922309093
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.85953156135149
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57771970509168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0528771042823788
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.66068799971219
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.126740944385528
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2317 -2.9871562 -2.646375 -2.6107453
|
|
2318 -2.9871562 -2.646375 -2.6063699
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.57771970509168
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0528771042823788
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 8.0340755283723
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.883622177350849
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2318 -2.9871562 -2.646375 -2.6063699
|
|
2319 -2.9871562 -2.646375 -2.6234897
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.84927204489052
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.840897198427051
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2319 -2.9871562 -2.646375 -2.6234897
|
|
2320 -2.9871562 -2.646375 -2.6082465
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11815181096249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44427507248187
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.12605889161282
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.46482060280108
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2320 -2.9871562 -2.646375 -2.6082465
|
|
2321 -2.9871562 -2.646375 -2.6453379
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.64533786048785
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 436
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.10495061277249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66507560366557
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.08223971723416
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.64394115561412
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2321 -2.9871562 -2.6453379 -2.6453379
|
|
2322 -2.9871562 -2.6453379 -2.6451688
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.10495061277249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.66507560366557
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.94223107058993
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.27615040458735
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2322 -2.9871562 -2.6453379 -2.6451688
|
|
2323 -2.9871562 -2.6453379 -2.6317217
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.71673676291591
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.84104822846749
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2323 -2.9871562 -2.6453379 -2.6317217
|
|
2324 -2.9871562 -2.6453379 -2.6421499
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2494.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.46753388483297
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0335806965827942
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.5055693610407
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0092600703239441
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2324 -2.9871562 -2.6453379 -2.6421499
|
|
2325 -2.9871562 -2.6453379 -2.6459857
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.64598565402484
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 437
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18122052589761
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43532284822726
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.26357651392328
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.39450930681491
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2325 -2.9871562 -2.6459857 -2.6459857
|
|
2326 -2.9871562 -2.6459857 -2.6185435
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.18122052589761
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.43532284822726
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80623258868343
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50073292986383
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.82276965895778
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.59066712395181
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2326 -2.9871562 -2.6459857 -2.6185435
|
|
2327 -2.9871562 -2.6459857 -2.6113951
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.80623258868343
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.50073292986383
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.63685454010744
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.30789927162227
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2327 -2.9871562 -2.6459857 -2.6113951
|
|
2328 -2.9871562 -2.6459857 -2.6340271
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.6009168970563
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.937610264528124
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.67506554007312
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 1.03333513330254
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2328 -2.9871562 -2.6459857 -2.6340271
|
|
2329 -2.9871562 -2.6459857 -2.6139605
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2496.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.30972831010381
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57299091761308
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.23763067483464
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.49112038557725
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2329 -2.9871562 -2.6459857 -2.6139605
|
|
2330 -2.9871562 -2.6459857 -2.6110838
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.30972831010381
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.57299091761308
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74727117021515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50648560062877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.81157753665878
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.42607045904628
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2330 -2.9871562 -2.6459857 -2.6110838
|
|
2331 -2.9871562 -2.6459857 -2.6280842
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.74727117021515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.50648560062877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.13902074734077
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.29444277990191
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.11897705236778
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.30723684537737
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2331 -2.9871562 -2.6459857 -2.6280842
|
|
2332 -2.9871562 -2.6459857 -2.6458603
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.13902074734077
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 9.29444277990191
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09958864171057
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75573046180108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.11180581767111
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.79390442344048
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2332 -2.9871562 -2.6459857 -2.6458603
|
|
2333 -2.9871562 -2.6459857 -2.6397378
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.09958864171057
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.75573046180108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.74045794526224
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.59971120709345
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2333 -2.9871562 -2.6459857 -2.6397378
|
|
2334 -2.9871562 -2.6459857 -2.6307257
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2496.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.34823718467619
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0456460475921606
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2334 -2.9871562 -2.6459857 -2.6307257
|
|
2335 -2.9871562 -2.6459857 -2.640406
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.79485161820536
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.69041586274073
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2335 -2.9871562 -2.6459857 -2.640406
|
|
2336 -2.9871562 -2.6459857 -2.6365185
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.79946060140124
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.34389196552333
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2336 -2.9871562 -2.6459857 -2.6365185
|
|
2337 -2.9871562 -2.6459857 -2.6276396
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2036228899023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.57710585946008
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.1311788682005
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.53851076716348
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2337 -2.9871562 -2.6459857 -2.6276396
|
|
2338 -2.9871562 -2.6459857 -2.6325435
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.2036228899023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.57710585946008
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.5878455599004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28117802846759
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.543560357874
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.31060505616992
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2338 -2.9871562 -2.6459857 -2.6325435
|
|
2339 -2.9871562 -2.6459857 -2.6268203
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.5878455599004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.28117802846759
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.480583484569456
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38369611419733
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.400733275810148
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.30642465271051
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2339 -2.9871562 -2.6459857 -2.6268203
|
|
2340 -2.9871562 -2.6459857 -2.6284709
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.480583484569456
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.38369611419733
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.02897904236965
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.27259716499179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 1.12366812546902
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.22856564033359
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2340 -2.9871562 -2.6459857 -2.6284709
|
|
2341 -2.9871562 -2.6459857 -2.6311643
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 3 x ${x0}
|
|
set atom 3 x 1.02897904236965
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 3 y ${y0}
|
|
set atom 3 y 9.27259716499179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37311956961365
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73546738190782
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.39672677595825
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.7317367987169
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2341 -2.9871562 -2.6459857 -2.6311643
|
|
2342 -2.9871562 -2.6459857 -2.6378138
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.37311956961365
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.73546738190782
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.12605889161282
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46482060280108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.18686254342251
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.51649128523135
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2342 -2.9871562 -2.6459857 -2.6378138
|
|
2343 -2.9871562 -2.6459857 -2.6197462
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.12605889161282
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.46482060280108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.84254707057468
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.912364717233509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.91852093894474
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.967858119714588
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2343 -2.9871562 -2.6459857 -2.6197462
|
|
2344 -2.9871562 -2.6459857 -2.6276471
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.84254707057468
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.912364717233509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.86987643757944
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.66939618939325
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2344 -2.9871562 -2.6459857 -2.6276471
|
|
2345 -2.9871562 -2.6459857 -2.6392392
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.98599239308387
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.925951715219346
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 9.04030754286796
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.862876291978684
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2345 -2.9871562 -2.6459857 -2.6392392
|
|
2346 -2.9871562 -2.6459857 -2.6325222
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.98599239308387
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.925951715219346
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.64154032667112
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.62388319128915
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2346 -2.9871562 -2.6459857 -2.6325222
|
|
2347 -2.9871562 -2.6459857 -2.6257975
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.78497772415113
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.6973466908352
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2347 -2.9871562 -2.6459857 -2.6257975
|
|
2348 -2.9871562 -2.6459857 -2.6392583
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.27658920684721
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y -0.0125264883041407
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2348 -2.9871562 -2.6459857 -2.6392583
|
|
2349 -2.9871562 -2.6459857 -2.6385229
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49270002364235
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.51694749539096
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.58564282178002
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.48841923420627
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2349 -2.9871562 -2.6459857 -2.6385229
|
|
2350 -2.9871562 -2.6459857 -2.5860678
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.49270002364235
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.51694749539096
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.94641846377841
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67712874764368
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.90156124789706
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.71057166212961
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2350 -2.9871562 -2.6459857 -2.5860678
|
|
2351 -2.9871562 -2.6459857 -2.62665
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.94641846377841
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.67712874764368
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0324913382529836
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.50569564049439
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 0.129562687873803
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.471328591754
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2351 -2.9871562 -2.6459857 -2.62665
|
|
2352 -2.9871562 -2.6459857 -2.60492
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 0.0324913382529836
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.50569564049439
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.42990400313454
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 0.0225976943969762
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2352 -2.9871562 -2.6459857 -2.60492
|
|
2353 -2.9871562 -2.6459857 -2.6440204
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54984512486879
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.69442252679001
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.52802442470018
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.74067889018189
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2353 -2.9871562 -2.6459857 -2.6440204
|
|
2354 -2.9871562 -2.6459857 -2.6403145
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54984512486879
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.69442252679001
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.89040735601722
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45623155371179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.97621845840751
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.35665388838281
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2354 -2.9871562 -2.6459857 -2.6403145
|
|
2355 -2.9871562 -2.6459857 -2.5865288
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.89040735601722
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.45623155371179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1636192683241
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.70693036290506
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.0923145178816
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.74455177756647
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2355 -2.9871562 -2.6459857 -2.5865288
|
|
2356 -2.9871562 -2.6459857 -2.6383978
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1636192683241
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.70693036290506
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.43167500018197
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y -0.0818755507469141
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2356 -2.9871562 -2.6459857 -2.6383978
|
|
2357 -2.9871562 -2.6459857 -2.6371245
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74727117021515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50648560062877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.8387743135257
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.57902196184627
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2357 -2.9871562 -2.6459857 -2.6371245
|
|
2358 -2.9871562 -2.6459857 -2.5699955
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.74727117021515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.50648560062877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74727117021515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50648560062877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.77271260221436
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.58536288277141
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2358 -2.9871562 -2.6459857 -2.5699955
|
|
2359 -2.9871562 -2.6459857 -2.6074044
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.74727117021515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.50648560062877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.44736310957986
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 0.0558234930038488
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2359 -2.9871562 -2.6459857 -2.6074044
|
|
2360 -2.9871562 -2.6459857 -2.6358228
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.81079958001263
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.88561848374704
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2360 -2.9871562 -2.6459857 -2.6358228
|
|
2361 -2.9871562 -2.6459857 -2.6437668
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.71944220541595
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.42350621547962
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2361 -2.9871562 -2.6459857 -2.6437668
|
|
2362 -2.9871562 -2.6459857 -2.6406981
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.56843688645784
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.60343744700151
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.59574365773622
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.53088903372484
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2362 -2.9871562 -2.6459857 -2.6406981
|
|
2363 -2.9871562 -2.6459857 -2.6226863
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.56843688645784
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.60343744700151
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.18523547410527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.96640520474976
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.2013416862444
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.98039417645997
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2363 -2.9871562 -2.6459857 -2.6226863
|
|
2364 -2.9871562 -2.6459857 -2.6465136
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.64651364960974
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 438
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95269535421668
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.50253551358148
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.9954027616912
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.57779587859079
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2364 -2.9871562 -2.6465136 -2.6465136
|
|
2365 -2.9871562 -2.6465136 -2.6573687
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.65736872863748
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 439
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.56843688645784
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.60343744700151
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.4880973950905
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.61973017399507
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2365 -2.9871562 -2.6573687 -2.6573687
|
|
2366 -2.9871562 -2.6573687 -2.6362029
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.56843688645784
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.60343744700151
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.44710795401651
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41837643709443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.41459513424951
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.45672734108232
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2366 -2.9871562 -2.6573687 -2.6362029
|
|
2367 -2.9871562 -2.6573687 -2.656008
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.44710795401651
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.41837643709443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.2013416862444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.98039417645997
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.18287575006047
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 2.07858885905808
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2367 -2.9871562 -2.6573687 -2.656008
|
|
2368 -2.9871562 -2.6573687 -2.6168983
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.2013416862444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.98039417645997
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.20137036799948
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y -0.00622136592864035
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2368 -2.9871562 -2.6573687 -2.6168983
|
|
2369 -2.9871562 -2.6573687 -2.6565642
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72890197554714
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0604893166903
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.6671127251733
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.12907954047952
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2369 -2.9871562 -2.6573687 -2.6565642
|
|
2370 -2.9871562 -2.6573687 -2.6274743
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72890197554714
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.0604893166903
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.29028950968
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46599212423793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.2889763001463
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.52189012304774
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2370 -2.9871562 -2.6573687 -2.6274743
|
|
2371 -2.9871562 -2.6573687 -2.650477
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.29028950968
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.46599212423793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.11976422666408
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.57524594799509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.20573648809291
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.60633873478403
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2371 -2.9871562 -2.6573687 -2.650477
|
|
2372 -2.9871562 -2.6573687 -2.5853967
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.11976422666408
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.57524594799509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01815503238536
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.72729808064798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.05603994726039
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.70463098260263
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2372 -2.9871562 -2.6573687 -2.5853967
|
|
2373 -2.9871562 -2.6573687 -2.6480884
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.01815503238536
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.72729808064798
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37311956961365
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73546738190782
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.3011417873642
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.82676342291963
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2373 -2.9871562 -2.6573687 -2.6480884
|
|
2374 -2.9871562 -2.6573687 -2.6343512
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.37311956961365
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.73546738190782
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57771970509168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0528771042823788
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.6282262730467
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.107169592380523
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2374 -2.9871562 -2.6573687 -2.6343512
|
|
2375 -2.9871562 -2.6573687 -2.6414382
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.57771970509168
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0528771042823788
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.56200896659319
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2929022978577
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.5712285534424
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.33846748578876
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2375 -2.9871562 -2.6573687 -2.6414382
|
|
2376 -2.9871562 -2.6573687 -2.6476031
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.56200896659319
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.2929022978577
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69106418092681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920749815214004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.6376605768962
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.944219728219833
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2376 -2.9871562 -2.6573687 -2.6476031
|
|
2377 -2.9871562 -2.6573687 -2.655172
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.9954027616912
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.57779587859079
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.95790398954688
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.55875416153833
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2377 -2.9871562 -2.6573687 -2.655172
|
|
2378 -2.9871562 -2.6573687 -2.6690997
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.66909970878309
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 440
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11356125195676
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71681254668367
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.06372391303235
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.72807768149507
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2378 -2.9871562 -2.6690997 -2.6690997
|
|
2379 -2.9871562 -2.6690997 -2.6681214
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.11356125195676
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.71681254668367
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.15111996570931
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.81003410382402
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2379 -2.9871562 -2.6690997 -2.6681214
|
|
2380 -2.9871562 -2.6690997 -2.6683754
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.67853731750786
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.947497435319751
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2380 -2.9871562 -2.6690997 -2.6683754
|
|
2381 -2.9871562 -2.6690997 -2.6449632
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.44710795401651
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41837643709443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.41071300028879
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.4550809296634
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2381 -2.9871562 -2.6690997 -2.6449632
|
|
2382 -2.9871562 -2.6690997 -2.6674361
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.44710795401651
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.41837643709443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.49235073724654
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.56695841496187
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2382 -2.9871562 -2.6690997 -2.6674361
|
|
2383 -2.9871562 -2.6690997 -2.6567097
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.98550258834353
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47227353588572
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 6.05801051814547
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.4674696399354
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2383 -2.9871562 -2.6690997 -2.6567097
|
|
2384 -2.9871562 -2.6690997 -2.6529987
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.98550258834353
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.47227353588572
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69106418092681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920749815214004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.62602374751998
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.876110966909255
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2384 -2.9871562 -2.6690997 -2.6529987
|
|
2385 -2.9871562 -2.6690997 -2.6590791
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.88060106316253
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.960105260122139
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.92987251558944
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.965486224401314
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2385 -2.9871562 -2.6690997 -2.6590791
|
|
2386 -2.9871562 -2.6690997 -2.664864
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.88060106316253
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.960105260122139
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.3978435405037
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.42443825330996
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2386 -2.9871562 -2.6690997 -2.664864
|
|
2387 -2.9871562 -2.6690997 -2.6522893
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57288145302412
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68945432467593
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.62788166283247
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.76814270777835
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2387 -2.9871562 -2.6690997 -2.6522893
|
|
2388 -2.9871562 -2.6690997 -2.6633005
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.57288145302412
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.68945432467593
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49270002364235
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.51694749539096
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.57229405163841
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.50351933186252
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2388 -2.9871562 -2.6690997 -2.6633005
|
|
2389 -2.9871562 -2.6690997 -2.6312089
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.49270002364235
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.51694749539096
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.462958796420958
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.821414681184615
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2389 -2.9871562 -2.6690997 -2.6312089
|
|
2390 -2.9871562 -2.6690997 -2.6595495
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1851203922291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.955667336690753
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.2833203677197
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.968818529355853
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2390 -2.9871562 -2.6690997 -2.6595495
|
|
2391 -2.9871562 -2.6690997 -2.6477464
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.1851203922291
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.955667336690753
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.83408757646513
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.72791191691323
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2391 -2.9871562 -2.6690997 -2.6477464
|
|
2392 -2.9871562 -2.6690997 -2.6367534
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.654104717174436
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49111358658304
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.574255783954526
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.40221397415628
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2392 -2.9871562 -2.6690997 -2.6367534
|
|
2393 -2.9871562 -2.6690997 -2.6553748
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.654104717174436
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.49111358658304
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.32150743960896
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.70044717354906
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2393 -2.9871562 -2.6690997 -2.6553748
|
|
2394 -2.9871562 -2.6690997 -2.6561567
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18122052589761
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43532284822726
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.23746758142816
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.48196691599154
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2394 -2.9871562 -2.6690997 -2.6561567
|
|
2395 -2.9871562 -2.6690997 -2.6534504
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.18122052589761
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.43532284822726
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1636192683241
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.70693036290506
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1097630504629
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.73196680518488
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2395 -2.9871562 -2.6690997 -2.6534504
|
|
2396 -2.9871562 -2.6690997 -2.6658108
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1636192683241
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.70693036290506
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.42922221818829
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.64031273884904
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.37591991821194
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.72536636157167
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2396 -2.9871562 -2.6690997 -2.6658108
|
|
2397 -2.9871562 -2.6690997 -2.6528619
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.42922221818829
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.64031273884904
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.52396155435811
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.76348131461275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.58161339599858
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.78095641894472
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2397 -2.9871562 -2.6690997 -2.6528619
|
|
2398 -2.9871562 -2.6690997 -2.6551653
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.52396155435811
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.76348131461275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2036228899023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.57710585946008
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.1047366384527
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.54019505137369
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2398 -2.9871562 -2.6690997 -2.6551653
|
|
2399 -2.9871562 -2.6690997 -2.6443875
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.2036228899023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.57710585946008
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.27178276856155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00600513219834582
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.18710436899871
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y -0.0675657153129457
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2399 -2.9871562 -2.6690997 -2.6443875
|
|
2400 -2.9871562 -2.6690997 -2.646351
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.27178276856155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.00600513219834582
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71264111001922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37165092147884
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.68428162534667
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.41572124876079
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2400 -2.9871562 -2.6690997 -2.646351
|
|
2401 -2.9871562 -2.6690997 -2.6644108
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54984512486879
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.69442252679001
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.51606408515398
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.63436256213318
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2401 -2.9871562 -2.6690997 -2.6644108
|
|
2402 -2.9871562 -2.6690997 -2.662009
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54984512486879
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.69442252679001
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.29028950968
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46599212423793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.2989817146322
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.54317707554332
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2402 -2.9871562 -2.6690997 -2.662009
|
|
2403 -2.9871562 -2.6690997 -2.6532752
|
|
Loop time of 3.98159e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2511.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.29028950968
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.46599212423793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.52396155435811
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.76348131461275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.59115655262242
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.72282788319719
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2403 -2.9871562 -2.6690997 -2.6532752
|
|
2404 -2.9871562 -2.6690997 -2.6543774
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.52396155435811
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.76348131461275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.42922221818829
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.64031273884904
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.3681806007948
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.70773236317765
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2404 -2.9871562 -2.6690997 -2.6543774
|
|
2405 -2.9871562 -2.6690997 -2.6567295
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.42922221818829
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.64031273884904
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.87888618031628
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.84395996304849
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2405 -2.9871562 -2.6690997 -2.6567295
|
|
2406 -2.9871562 -2.6690997 -2.6519212
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.6009168970563
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.937610264528124
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.57476761221667
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.954603274572222
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2406 -2.9871562 -2.6690997 -2.6519212
|
|
2407 -2.9871562 -2.6690997 -2.6658578
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.00678724327727
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66030267828866
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.05109598913832
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.62569097632333
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2407 -2.9871562 -2.6690997 -2.6658578
|
|
2408 -2.9871562 -2.6690997 -2.6659636
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.00678724327727
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.66030267828866
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.24462784607621
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.32568568315768
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2408 -2.9871562 -2.6690997 -2.6659636
|
|
2409 -2.9871562 -2.6690997 -2.6318143
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18122052589761
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43532284822726
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.14120897690164
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.45655035105014
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2409 -2.9871562 -2.6690997 -2.6318143
|
|
2410 -2.9871562 -2.6690997 -2.6652599
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.18122052589761
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.43532284822726
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09545654971154
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37382508434351
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.12435003239663
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.34361114419992
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2410 -2.9871562 -2.6690997 -2.6652599
|
|
2411 -2.9871562 -2.6690997 -2.6675062
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 98 x ${x0}
|
|
set atom 98 x 9.09545654971154
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 98 y ${y0}
|
|
set atom 98 y 8.37382508434351
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.41105691034568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86285059831208
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.39585532982124
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.91880389831132
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2411 -2.9871562 -2.6690997 -2.6675062
|
|
2412 -2.9871562 -2.6690997 -2.6605304
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 35 x ${x0}
|
|
set atom 35 x 7.41105691034568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 35 y ${y0}
|
|
set atom 35 y 1.86285059831208
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.89040735601722
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45623155371179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.8763818585807
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.43000182644357
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2412 -2.9871562 -2.6690997 -2.6605304
|
|
2413 -2.9871562 -2.6690997 -2.6661842
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.89040735601722
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.45623155371179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0324913382529836
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.50569564049439
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 0.0873793363570791
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.5794189924498
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2413 -2.9871562 -2.6690997 -2.6661842
|
|
2414 -2.9871562 -2.6690997 -2.6615057
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 0.0324913382529836
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.50569564049439
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.4643855285557
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.79889360232483
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.36869368075449
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.88635060353409
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2414 -2.9871562 -2.6690997 -2.6615057
|
|
2415 -2.9871562 -2.6690997 -2.5746572
|
|
Loop time of 7.89165e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.4643855285557
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.79889360232483
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.42922221818829
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.64031273884904
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.45191831985379
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.61818509860169
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2415 -2.9871562 -2.6690997 -2.5746572
|
|
2416 -2.9871562 -2.6690997 -2.6532307
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.42922221818829
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.64031273884904
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.14295520225869
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.86383654637467
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2416 -2.9871562 -2.6690997 -2.6532307
|
|
2417 -2.9871562 -2.6690997 -2.6530466
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07343188841992
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85961672446793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.16478169282132
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.83499623916214
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2417 -2.9871562 -2.6690997 -2.6530466
|
|
2418 -2.9871562 -2.6690997 -2.6520502
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18122052589761
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43532284822726
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.08701726833688
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.4857302459743
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2418 -2.9871562 -2.6690997 -2.6520502
|
|
2419 -2.9871562 -2.6690997 -2.6400584
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.18122052589761
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.43532284822726
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01815503238536
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.72729808064798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 7.92535349725581
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.67668384286264
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2419 -2.9871562 -2.6690997 -2.6400584
|
|
2420 -2.9871562 -2.6690997 -2.6225211
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.01815503238536
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.72729808064798
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2036228899023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.57710585946008
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.228128111746
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.49085599535867
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2420 -2.9871562 -2.6690997 -2.6225211
|
|
2421 -2.9871562 -2.6690997 -2.6427641
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.2036228899023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.57710585946008
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68984863638659
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46641751066677
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.70608236670275
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.38719476000301
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2421 -2.9871562 -2.6690997 -2.6427641
|
|
2422 -2.9871562 -2.6690997 -2.6483513
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68984863638659
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46641751066677
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.78433811306297
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 1.00741346668038
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2422 -2.9871562 -2.6690997 -2.6483513
|
|
2423 -2.9871562 -2.6690997 -2.6590725
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.71056198954363
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.31191067613658
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2423 -2.9871562 -2.6690997 -2.6590725
|
|
2424 -2.9871562 -2.6690997 -2.6487104
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.64166227459689
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.40684249319133
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2424 -2.9871562 -2.6690997 -2.6487104
|
|
2425 -2.9871562 -2.6690997 -2.6665549
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57288145302412
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68945432467593
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.52753470419523
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.74228307767047
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2425 -2.9871562 -2.6690997 -2.6665549
|
|
2426 -2.9871562 -2.6690997 -2.6567992
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.57288145302412
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.68945432467593
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09958864171057
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75573046180108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.14239051062613
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.80157202454903
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2426 -2.9871562 -2.6690997 -2.6567992
|
|
2427 -2.9871562 -2.6690997 -2.6545743
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.09958864171057
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.75573046180108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.45325187602465
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.81180926940507
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.50780906835024
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.87973840615815
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2427 -2.9871562 -2.6690997 -2.6545743
|
|
2428 -2.9871562 -2.6690997 -2.6729801
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.67298006464133
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 441
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.52396155435811
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.76348131461275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.6178116782404
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.72792121930254
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2428 -2.9871562 -2.6729801 -2.6729801
|
|
2429 -2.9871562 -2.6729801 -2.640504
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.52396155435811
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.76348131461275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.27178276856155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00600513219834582
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.3109632023117
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 0.0800031304359557
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2429 -2.9871562 -2.6729801 -2.640504
|
|
2430 -2.9871562 -2.6729801 -2.6518772
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.27178276856155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.00600513219834582
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.30029886722126
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.63569141192567
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2430 -2.9871562 -2.6729801 -2.6518772
|
|
2431 -2.9871562 -2.6729801 -2.6322507
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74727117021515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50648560062877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.67225971420242
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.52231688038341
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2431 -2.9871562 -2.6729801 -2.6322507
|
|
2432 -2.9871562 -2.6729801 -2.6611896
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.74727117021515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.50648560062877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.90365315635196
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.41949571289119
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2432 -2.9871562 -2.6729801 -2.6611896
|
|
2433 -2.9871562 -2.6729801 -2.6685407
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.43548999547082
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 0.0614332914352453
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2433 -2.9871562 -2.6729801 -2.6685407
|
|
2434 -2.9871562 -2.6729801 -2.6623911
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.21101167280885
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 2.02581204555101
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2434 -2.9871562 -2.6729801 -2.6623911
|
|
2435 -2.9871562 -2.6729801 -2.6227442
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.75844916939077
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.31827254213389
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2435 -2.9871562 -2.6729801 -2.6227442
|
|
2436 -2.9871562 -2.6729801 -2.6593175
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.6009168970563
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.937610264528124
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.6808315741994
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.98436072658333
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2436 -2.9871562 -2.6729801 -2.6593175
|
|
2437 -2.9871562 -2.6729801 -2.657141
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71264111001922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37165092147884
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.6136439700885
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.41902798332271
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2437 -2.9871562 -2.6729801 -2.657141
|
|
2438 -2.9871562 -2.6729801 -2.6466705
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.89040735601722
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45623155371179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.87026623129188
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.43623380199899
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2438 -2.9871562 -2.6729801 -2.6466705
|
|
2439 -2.9871562 -2.6729801 -2.6708032
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.89040735601722
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.45623155371179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.87472111581661
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 1.02108964513573
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2439 -2.9871562 -2.6729801 -2.6708032
|
|
2440 -2.9871562 -2.6729801 -2.6450257
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57288145302412
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68945432467593
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.66196238278028
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.608541579677
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2440 -2.9871562 -2.6729801 -2.6450257
|
|
2441 -2.9871562 -2.6729801 -2.6665315
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.57288145302412
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.68945432467593
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.500509889522458
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.59161240214273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.569605214992429
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.62976808899805
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2441 -2.9871562 -2.6729801 -2.6665315
|
|
2442 -2.9871562 -2.6729801 -2.6703263
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 42 x ${x0}
|
|
set atom 42 x 0.500509889522458
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 42 y ${y0}
|
|
set atom 42 y 4.59161240214273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7038741310291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65389419360293
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.6394732673816
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.67210212512148
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2442 -2.9871562 -2.6729801 -2.6703263
|
|
2443 -2.9871562 -2.6729801 -2.6657046
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 10.7038741310291
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.65389419360293
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78193971434718
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31736352361736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.8602925590623
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.40810329832134
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2443 -2.9871562 -2.6729801 -2.6657046
|
|
2444 -2.9871562 -2.6729801 -2.6431594
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78193971434718
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.31736352361736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74727117021515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50648560062877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.81875602205231
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.46671911016933
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2444 -2.9871562 -2.6729801 -2.6431594
|
|
2445 -2.9871562 -2.6729801 -2.6589458
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.74727117021515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.50648560062877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.505471845069792
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.807812817800368
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2445 -2.9871562 -2.6729801 -2.6589458
|
|
2446 -2.9871562 -2.6729801 -2.6605795
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.65179307659102
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85066882344583
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.62607493598891
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.94128836366037
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2446 -2.9871562 -2.6729801 -2.6605795
|
|
2447 -2.9871562 -2.6729801 -2.6349945
|
|
Loop time of 3.98159e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2511.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.65179307659102
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85066882344583
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 6.93915987291976
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.43049979127941
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2447 -2.9871562 -2.6729801 -2.6349945
|
|
2448 -2.9871562 -2.6729801 -2.6696187
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07343188841992
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85961672446793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.13405762036496
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.91971053264206
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2448 -2.9871562 -2.6729801 -2.6696187
|
|
2449 -2.9871562 -2.6729801 -2.6523994
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59829139590045
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77385951253275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.62670646786471
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.76773884269098
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2449 -2.9871562 -2.6729801 -2.6523994
|
|
2450 -2.9871562 -2.6729801 -2.6723259
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.59829139590045
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.77385951253275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74727117021515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50648560062877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.71998424728348
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.55711456076137
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2450 -2.9871562 -2.6729801 -2.6723259
|
|
2451 -2.9871562 -2.6729801 -2.6613657
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.74727117021515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.50648560062877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.98550258834353
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47227353588572
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 6.05613430697909
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.54370138184062
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2451 -2.9871562 -2.6729801 -2.6613657
|
|
2452 -2.9871562 -2.6729801 -2.6406402
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.98550258834353
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.47227353588572
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.554133351245787
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.858190162885512
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2452 -2.9871562 -2.6729801 -2.6406402
|
|
2453 -2.9871562 -2.6729801 -2.6662407
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0324913382529836
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.50569564049439
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 0.062061429023705
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.47091410105423
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2453 -2.9871562 -2.6729801 -2.6662407
|
|
2454 -2.9871562 -2.6729801 -2.6606036
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 0.0324913382529836
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.50569564049439
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.88060106316253
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.960105260122139
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.90220784226104
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.913237865674812
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2454 -2.9871562 -2.6729801 -2.6606036
|
|
2455 -2.9871562 -2.6729801 -2.6723665
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.88060106316253
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.960105260122139
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.90643909493572
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.87744742604593
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2455 -2.9871562 -2.6729801 -2.6723665
|
|
2456 -2.9871562 -2.6729801 -2.6410619
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.21827521959649
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.83304312608308
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2456 -2.9871562 -2.6729801 -2.6410619
|
|
2457 -2.9871562 -2.6729801 -2.6621578
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.58521930454847
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.81828533790177
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.63759286879179
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.79007758281296
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2457 -2.9871562 -2.6729801 -2.6621578
|
|
2458 -2.9871562 -2.6729801 -2.6677494
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.58521930454847
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.81828533790177
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37311956961365
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73546738190782
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.33963643391342
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.83546374602449
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2458 -2.9871562 -2.6729801 -2.6677494
|
|
2459 -2.9871562 -2.6729801 -2.640633
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.37311956961365
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.73546738190782
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80623258868343
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50073292986383
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.84689959803707
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.46320098177423
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2459 -2.9871562 -2.6729801 -2.640633
|
|
2460 -2.9871562 -2.6729801 -2.672404
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.80623258868343
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.50073292986383
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.4643855285557
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.79889360232483
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.43750552653391
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.71109053654801
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2460 -2.9871562 -2.6729801 -2.672404
|
|
2461 -2.9871562 -2.6729801 -2.6750718
|
|
Loop time of 7.9155e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.67507182580089
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 442
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80623258868343
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50073292986383
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.8275111011613
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.48541394011011
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2461 -2.9871562 -2.6750718 -2.6750718
|
|
2462 -2.9871562 -2.6750718 -2.6758756
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.67587562013179
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 443
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.71089048861144
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.37073431339527
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2462 -2.9871562 -2.6758756 -2.6758756
|
|
2463 -2.9871562 -2.6758756 -2.6752564
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.07854169050561
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.79039312980241
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2463 -2.9871562 -2.6758756 -2.6752564
|
|
2464 -2.9871562 -2.6758756 -2.6540239
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.64148960311842
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.62794814461633
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2464 -2.9871562 -2.6758756 -2.6540239
|
|
2465 -2.9871562 -2.6758756 -2.6569978
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31596373716261
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83819601914949
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.27601794401075
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.81100696704454
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2465 -2.9871562 -2.6758756 -2.6569978
|
|
2466 -2.9871562 -2.6758756 -2.6685331
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31596373716261
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.83819601914949
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.568958397308257
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.891818888891066
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2466 -2.9871562 -2.6758756 -2.6685331
|
|
2467 -2.9871562 -2.6758756 -2.6703556
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0324913382529836
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.50569564049439
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 0.0931103110313039
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.47361640875535
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2467 -2.9871562 -2.6758756 -2.6703556
|
|
2468 -2.9871562 -2.6758756 -2.6546219
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 0.0324913382529836
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.50569564049439
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.56843688645784
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.60343744700151
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.60410251775209
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.67671769802766
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2468 -2.9871562 -2.6758756 -2.6546219
|
|
2469 -2.9871562 -2.6758756 -2.6701366
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.56843688645784
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.60343744700151
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.74202143787679
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.40473294176158
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2469 -2.9871562 -2.6758756 -2.6701366
|
|
2470 -2.9871562 -2.6758756 -2.6552347
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7447922309093
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85953156135149
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.7978355963878
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.83505871675081
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2470 -2.9871562 -2.6758756 -2.6552347
|
|
2471 -2.9871562 -2.6758756 -2.6723551
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7447922309093
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.85953156135149
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.21955398082295
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40080375995898
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.16306031703511
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.45442326393389
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2471 -2.9871562 -2.6758756 -2.6723551
|
|
2472 -2.9871562 -2.6758756 -2.6612081
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.21955398082295
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.40080375995898
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.58521930454847
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.81828533790177
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.62048832653639
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.7839539088971
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2472 -2.9871562 -2.6758756 -2.6612081
|
|
2473 -2.9871562 -2.6758756 -2.6719253
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.58521930454847
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.81828533790177
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.43750552653391
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71109053654801
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.46872171877939
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.63189066214692
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2473 -2.9871562 -2.6758756 -2.6719253
|
|
2474 -2.9871562 -2.6758756 -2.6479025
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.43750552653391
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.71109053654801
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.30972831010381
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57299091761308
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.29802477120916
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.57190024798112
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2474 -2.9871562 -2.6758756 -2.6479025
|
|
2475 -2.9871562 -2.6758756 -2.6760465
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.67604647212514
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 444
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.22542145013372
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 0.116746926307688
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2475 -2.9871562 -2.6760465 -2.6760465
|
|
2476 -2.9871562 -2.6760465 -2.6555658
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.81945318817436
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.972488828409045
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2476 -2.9871562 -2.6760465 -2.6555658
|
|
2477 -2.9871562 -2.6760465 -2.6681725
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.43266175189879
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.62533801739412
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2477 -2.9871562 -2.6760465 -2.6681725
|
|
2478 -2.9871562 -2.6760465 -2.6656715
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.58521930454847
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.81828533790177
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.54385236977216
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.79902594468659
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2478 -2.9871562 -2.6760465 -2.6656715
|
|
2479 -2.9871562 -2.6760465 -2.6717637
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.58521930454847
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.81828533790177
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.1252069651971
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.31877472318705
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2479 -2.9871562 -2.6760465 -2.6717637
|
|
2480 -2.9871562 -2.6760465 -2.6619571
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.43750552653391
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71109053654801
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.38054412125666
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.63811403079163
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2480 -2.9871562 -2.6760465 -2.6619571
|
|
2481 -2.9871562 -2.6760465 -2.6272267
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.43750552653391
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.71109053654801
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.56843688645784
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.60343744700151
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.63255620160524
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.62287912314134
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2481 -2.9871562 -2.6760465 -2.6272267
|
|
2482 -2.9871562 -2.6760465 -2.6724834
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.56843688645784
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.60343744700151
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.1429072439561
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.27161590971048
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2482 -2.9871562 -2.6760465 -2.6724834
|
|
2483 -2.9871562 -2.6760465 -2.646136
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.05432130693294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.31604041971262
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.95790398954688
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.55875416153833
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.90190082430182
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.64044535511896
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2483 -2.9871562 -2.6760465 -2.646136
|
|
2484 -2.9871562 -2.6760465 -2.6869445
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.68694449246806
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 445
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.98550258834353
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47227353588572
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.96551856954089
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.44962929026118
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2484 -2.9871562 -2.6869445 -2.6869445
|
|
2485 -2.9871562 -2.6869445 -2.6868966
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.68689656181847
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 446
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.43822470107939
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.50241793339448
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2485 -2.9871562 -2.6868966 -2.6868966
|
|
2486 -2.9871562 -2.6868966 -2.6731725
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.92034897763721
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.80042437287667
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.83638107736103
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.79404927464822
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2486 -2.9871562 -2.6868966 -2.6731725
|
|
2487 -2.9871562 -2.6868966 -2.659627
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.92034897763721
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.80042437287667
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.68512376427431
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.7540370499508
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2487 -2.9871562 -2.6868966 -2.659627
|
|
2488 -2.9871562 -2.6868966 -2.6702329
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.89040735601722
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45623155371179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.80190362572013
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.40830033556451
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2488 -2.9871562 -2.6868966 -2.6702329
|
|
2489 -2.9871562 -2.6868966 -2.6603666
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.89040735601722
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.45623155371179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.21955398082295
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40080375995898
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.13023570537129
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.32527170505786
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2489 -2.9871562 -2.6868966 -2.6603666
|
|
2490 -2.9871562 -2.6868966 -2.6000911
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.21955398082295
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.40080375995898
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.94641846377841
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67712874764368
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.87901177365771
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.63237179869577
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2490 -2.9871562 -2.6868966 -2.6000911
|
|
2491 -2.9871562 -2.6868966 -2.6840578
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.94641846377841
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.67712874764368
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.27178276856155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00600513219834582
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.3465277798912
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y -0.038505995273578
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2491 -2.9871562 -2.6868966 -2.6840578
|
|
2492 -2.9871562 -2.6868966 -2.6617074
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.27178276856155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.00600513219834582
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.50780906835024
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.87973840615815
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.51648090043489
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.84042694947785
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2492 -2.9871562 -2.6868966 -2.6617074
|
|
2493 -2.9871562 -2.6868966 -2.6926426
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.69264255296387
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 447
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.471776421466732
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.85544481250146
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2493 -2.9871562 -2.6926426 -2.6926426
|
|
2494 -2.9871562 -2.6926426 -2.6675103
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.3041320331833
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 2.00528960607118
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2494 -2.9871562 -2.6926426 -2.6675103
|
|
2495 -2.9871562 -2.6926426 -2.6753679
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07343188841992
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85961672446793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 0.998586347896391
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.8273900666005
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2495 -2.9871562 -2.6926426 -2.6753679
|
|
2496 -2.9871562 -2.6926426 -2.682896
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31596373716261
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83819601914949
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.39202789464857
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.79635786197252
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2496 -2.9871562 -2.6926426 -2.682896
|
|
2497 -2.9871562 -2.6926426 -2.6682906
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31596373716261
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.83819601914949
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.2013416862444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.98039417645997
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.19985853194753
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.9827362098462
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2497 -2.9871562 -2.6926426 -2.6682906
|
|
2498 -2.9871562 -2.6926426 -2.6923119
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.2013416862444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.98039417645997
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01815503238536
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.72729808064798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 7.96342524885036
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.71862456771234
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2498 -2.9871562 -2.6926426 -2.6923119
|
|
2499 -2.9871562 -2.6926426 -2.6811371
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.01815503238536
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.72729808064798
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.98599239308387
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.925951715219346
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.97111774403602
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.847791083562699
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2499 -2.9871562 -2.6926426 -2.6811371
|
|
2500 -2.9871562 -2.6926426 -2.665093
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.98599239308387
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.925951715219346
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.66552203774233
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.42365395940837
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2500 -2.9871562 -2.6926426 -2.665093
|
|
2501 -2.9871562 -2.6926426 -2.6831547
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18122052589761
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43532284822726
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.16076294819223
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.39294575777316
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2501 -2.9871562 -2.6926426 -2.6831547
|
|
2502 -2.9871562 -2.6926426 -2.6900641
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.18122052589761
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.43532284822726
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.56200896659319
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2929022978577
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.52370623507921
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.39268836486667
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2502 -2.9871562 -2.6926426 -2.6900641
|
|
2503 -2.9871562 -2.6926426 -2.6694697
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.56200896659319
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.2929022978577
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.21297804752694
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.78955631635255
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2503 -2.9871562 -2.6926426 -2.6694697
|
|
2504 -2.9871562 -2.6926426 -2.6752054
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.82209716359263
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.67436261528894
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2504 -2.9871562 -2.6926426 -2.6752054
|
|
2505 -2.9871562 -2.6926426 -2.6884218
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.84254707057468
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.912364717233509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.75489987094394
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.970988412607044
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2505 -2.9871562 -2.6926426 -2.6884218
|
|
2506 -2.9871562 -2.6926426 -2.6654725
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.84254707057468
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.912364717233509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.36826337972548
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.59279017393785
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2506 -2.9871562 -2.6926426 -2.6654725
|
|
2507 -2.9871562 -2.6926426 -2.6812879
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.634184368053341
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.79075897904733
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2507 -2.9871562 -2.6926426 -2.6812879
|
|
2508 -2.9871562 -2.6926426 -2.6687403
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.545649071136379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.77431966039041
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.27178276856155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00600513219834582
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.31960460026474
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y -0.0533848404884218
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2508 -2.9871562 -2.6926426 -2.6687403
|
|
2509 -2.9871562 -2.6926426 -2.6775192
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.27178276856155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.00600513219834582
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.32041905005189
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.34070321645999
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2509 -2.9871562 -2.6926426 -2.6775192
|
|
2510 -2.9871562 -2.6926426 -2.6828459
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.43750552653391
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71109053654801
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.47742998122294
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.76617543263566
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2510 -2.9871562 -2.6926426 -2.6828459
|
|
2511 -2.9871562 -2.6926426 -2.6958995
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.69589950401615
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 448
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31596373716261
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83819601914949
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.41443130174543
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.8335958041913
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2511 -2.9871562 -2.6958995 -2.6958995
|
|
2512 -2.9871562 -2.6958995 -2.6631698
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31596373716261
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.83819601914949
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.28435096819611
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.40754920568728
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2512 -2.9871562 -2.6958995 -2.6631698
|
|
2513 -2.9871562 -2.6958995 -2.694946
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.18528815586778
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.92469724795884
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2513 -2.9871562 -2.6958995 -2.694946
|
|
2514 -2.9871562 -2.6958995 -2.6698044
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.72738070645755
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.45948853817249
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2514 -2.9871562 -2.6958995 -2.6698044
|
|
2515 -2.9871562 -2.6958995 -2.6849349
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.64328949609225
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.40728055563236
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09545654971154
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37382508434351
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.161497602053
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.37068205989893
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2515 -2.9871562 -2.6958995 -2.6849349
|
|
2516 -2.9871562 -2.6958995 -2.6857567
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 98 x ${x0}
|
|
set atom 98 x 9.09545654971154
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 98 y ${y0}
|
|
set atom 98 y 8.37382508434351
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.3296460811268
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.58626275007921
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2516 -2.9871562 -2.6958995 -2.6857567
|
|
2517 -2.9871562 -2.6958995 -2.6657376
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.94641846377841
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67712874764368
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.99058518369189
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.66074750775263
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2517 -2.9871562 -2.6958995 -2.6657376
|
|
2518 -2.9871562 -2.6958995 -2.6908942
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.94641846377841
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.67712874764368
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74727117021515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50648560062877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.73009599645569
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.54209098354808
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2518 -2.9871562 -2.6958995 -2.6908942
|
|
2519 -2.9871562 -2.6958995 -2.6889645
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.74727117021515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.50648560062877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.36143123308087
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41034705963397
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.28303878703976
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.50500270452762
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2519 -2.9871562 -2.6958995 -2.6889645
|
|
2520 -2.9871562 -2.6958995 -2.6645118
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.36143123308087
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.41034705963397
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.8275111011613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.48541394011011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.82892417231685
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.49794392124643
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2520 -2.9871562 -2.6958995 -2.6645118
|
|
2521 -2.9871562 -2.6958995 -2.6948008
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2496.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.8275111011613
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.48541394011011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.545649071136379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77431966039041
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.542552276054287
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.78936891528467
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2521 -2.9871562 -2.6958995 -2.6948008
|
|
2522 -2.9871562 -2.6958995 -2.6961678
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.6961677805902
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 449
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.37552396137925
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.38425133552813
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2522 -2.9871562 -2.6961678 -2.6961678
|
|
2523 -2.9871562 -2.6961678 -2.6873989
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.88060106316253
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.960105260122139
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.82990014830276
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 1.00548795055183
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2523 -2.9871562 -2.6961678 -2.6873989
|
|
2524 -2.9871562 -2.6961678 -2.6835296
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.88060106316253
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.960105260122139
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.49497903466006
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.60304630154534
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2524 -2.9871562 -2.6961678 -2.6835296
|
|
2525 -2.9871562 -2.6961678 -2.6637259
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.58521930454847
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.81828533790177
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.52427670239088
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.76765001199311
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2525 -2.9871562 -2.6961678 -2.6637259
|
|
2526 -2.9871562 -2.6961678 -2.6816515
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2496.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.58521930454847
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.81828533790177
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.44209136485177
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y -0.0953646898269617
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2526 -2.9871562 -2.6961678 -2.6816515
|
|
2527 -2.9871562 -2.6961678 -2.6824967
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0324913382529836
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.50569564049439
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x -0.0512205719948191
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.43324025814728
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2527 -2.9871562 -2.6961678 -2.6824967
|
|
2528 -2.9871562 -2.6961678 -2.677284
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 0.0324913382529836
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.50569564049439
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.52396155435811
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.76348131461275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.53332637388478
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.68295677466524
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2528 -2.9871562 -2.6961678 -2.677284
|
|
2529 -2.9871562 -2.6961678 -2.6932554
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.52396155435811
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.76348131461275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68984863638659
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46641751066677
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.67359857439776
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.53233353630535
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2529 -2.9871562 -2.6961678 -2.6932554
|
|
2530 -2.9871562 -2.6961678 -2.6944322
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68984863638659
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46641751066677
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.05685017386123
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.4623811355978
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2530 -2.9871562 -2.6961678 -2.6944322
|
|
2531 -2.9871562 -2.6961678 -2.6674652
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2496.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78193971434718
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31736352361736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.74395711938029
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.29059977449474
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2531 -2.9871562 -2.6961678 -2.6674652
|
|
2532 -2.9871562 -2.6961678 -2.6921928
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78193971434718
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.31736352361736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74727117021515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50648560062877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.78658100564911
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.4304710103654
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2532 -2.9871562 -2.6961678 -2.6921928
|
|
2533 -2.9871562 -2.6961678 -2.6868598
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.74727117021515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.50648560062877
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.36143123308087
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41034705963397
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.30052438178921
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.48109097805285
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2533 -2.9871562 -2.6961678 -2.6868598
|
|
2534 -2.9871562 -2.6961678 -2.6779658
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.36143123308087
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.41034705963397
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11356125195676
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71681254668367
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.08030164559537
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.75154196782243
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2534 -2.9871562 -2.6961678 -2.6779658
|
|
2535 -2.9871562 -2.6961678 -2.6933173
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.11356125195676
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.71681254668367
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.5878455599004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28117802846759
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.5279774625951
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.32322272765964
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2535 -2.9871562 -2.6961678 -2.6933173
|
|
2536 -2.9871562 -2.6961678 -2.6648417
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.5878455599004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.28117802846759
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1636192683241
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.70693036290506
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.188491762068
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.73674997063974
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2536 -2.9871562 -2.6961678 -2.6648417
|
|
2537 -2.9871562 -2.6961678 -2.698014
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.69801396675776
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 450
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09545654971154
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37382508434351
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.1309702249244
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.39277704872187
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2537 -2.9871562 -2.698014 -2.698014
|
|
2538 -2.9871562 -2.698014 -2.695023
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 98 x ${x0}
|
|
set atom 98 x 9.09545654971154
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 98 y ${y0}
|
|
set atom 98 y 8.37382508434351
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.71306710123797
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.39491246856746
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2538 -2.9871562 -2.698014 -2.695023
|
|
2539 -2.9871562 -2.698014 -2.6815982
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.58521930454847
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.81828533790177
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.60361686228391
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.87668323895997
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2539 -2.9871562 -2.698014 -2.6815982
|
|
2540 -2.9871562 -2.698014 -2.6933638
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.58521930454847
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.81828533790177
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.32826618352797
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.55577976649004
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2540 -2.9871562 -2.698014 -2.6933638
|
|
2541 -2.9871562 -2.698014 -2.6717815
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.85353361009893
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.36821463026103
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2541 -2.9871562 -2.698014 -2.6717815
|
|
2542 -2.9871562 -2.698014 -2.6967447
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.11976422666408
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.57524594799509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.18596313594676
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.58775347010126
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2542 -2.9871562 -2.698014 -2.6967447
|
|
2543 -2.9871562 -2.698014 -2.659146
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.11976422666408
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.57524594799509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.68296865423155
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.7715963994877
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2543 -2.9871562 -2.698014 -2.659146
|
|
2544 -2.9871562 -2.698014 -2.6427479
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 6.93040358105346
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.45145515121517
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2544 -2.9871562 -2.698014 -2.6427479
|
|
2545 -2.9871562 -2.698014 -2.6889534
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07343188841992
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85961672446793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.05475207884961
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.94112024686402
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2545 -2.9871562 -2.698014 -2.6889534
|
|
2546 -2.9871562 -2.698014 -2.6778952
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.8275111011613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.48541394011011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.80389782706386
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.40803216234674
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2546 -2.9871562 -2.698014 -2.6778952
|
|
2547 -2.9871562 -2.698014 -2.6852409
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.8275111011613
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.48541394011011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09958864171057
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75573046180108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.14799176175146
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.74966537925103
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2547 -2.9871562 -2.698014 -2.6852409
|
|
2548 -2.9871562 -2.698014 -2.6922106
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.09958864171057
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.75573046180108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.49694004773217
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y -0.0702461838722193
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2548 -2.9871562 -2.698014 -2.6922106
|
|
2549 -2.9871562 -2.698014 -2.6808514
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.542552276054287
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78936891528467
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.637862213054562
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.74931192370752
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2549 -2.9871562 -2.698014 -2.6808514
|
|
2550 -2.9871562 -2.698014 -2.6673197
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.542552276054287
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.78936891528467
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.81075823782562
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.42048241224552
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2550 -2.9871562 -2.698014 -2.6673197
|
|
2551 -2.9871562 -2.698014 -2.6585309
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.52148601848851
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57813051884371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.53690113861333
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.60041694586474
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2551 -2.9871562 -2.698014 -2.6585309
|
|
2552 -2.9871562 -2.698014 -2.6971636
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.52148601848851
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.57813051884371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37311956961365
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73546738190782
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.29980197031708
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.71884295506608
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2552 -2.9871562 -2.698014 -2.6971636
|
|
2553 -2.9871562 -2.698014 -2.689947
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.37311956961365
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.73546738190782
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.27820665040876
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y -0.0742270112037684
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2553 -2.9871562 -2.698014 -2.689947
|
|
2554 -2.9871562 -2.698014 -2.6742052
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.2013416862444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.98039417645997
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.13897298335591
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.9303927459485
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2554 -2.9871562 -2.698014 -2.6742052
|
|
2555 -2.9871562 -2.698014 -2.6858788
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.2013416862444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.98039417645997
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.21955398082295
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40080375995898
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.26613374709645
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.43164389457965
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2555 -2.9871562 -2.698014 -2.6858788
|
|
2556 -2.9871562 -2.698014 -2.7006348
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.70063479489847
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 451
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.12605889161282
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46482060280108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.21953285058194
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.54418562975192
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2556 -2.9871562 -2.7006348 -2.7006348
|
|
2557 -2.9871562 -2.7006348 -2.6377546
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.12605889161282
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.46482060280108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.51648090043489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.84042694947785
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.55357514777605
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.92715486667222
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2557 -2.9871562 -2.7006348 -2.6377546
|
|
2558 -2.9871562 -2.7006348 -2.6766686
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 37 x ${x0}
|
|
set atom 37 x 8.51648090043489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 37 y ${y0}
|
|
set atom 37 y 1.84042694947785
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.47742998122294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.76617543263566
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.40229851721842
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.7651808933748
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2558 -2.9871562 -2.7006348 -2.6766686
|
|
2559 -2.9871562 -2.7006348 -2.689228
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.47742998122294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.76617543263566
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.79551150440513
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.87845972369942
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2559 -2.9871562 -2.7006348 -2.689228
|
|
2560 -2.9871562 -2.7006348 -2.6917273
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78193971434718
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31736352361736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.81128548899775
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.31695167936382
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2560 -2.9871562 -2.7006348 -2.6917273
|
|
2561 -2.9871562 -2.7006348 -2.6980912
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78193971434718
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.31736352361736
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.92034897763721
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.80042437287667
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.83175660331241
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.879074680532
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2561 -2.9871562 -2.7006348 -2.6980912
|
|
2562 -2.9871562 -2.7006348 -2.5604699
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.92034897763721
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.80042437287667
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11356125195676
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71681254668367
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.12192881425077
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.70080264372957
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2562 -2.9871562 -2.7006348 -2.5604699
|
|
2563 -2.9871562 -2.7006348 -2.6995958
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.11356125195676
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.71681254668367
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.39674942015725
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y -0.0597492098808253
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2563 -2.9871562 -2.7006348 -2.6995958
|
|
2564 -2.9871562 -2.7006348 -2.6963255
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.96551856954089
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.44962929026118
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.9971891279935
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.39527924791804
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2564 -2.9871562 -2.7006348 -2.6963255
|
|
2565 -2.9871562 -2.7006348 -2.6895607
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.96551856954089
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.44962929026118
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.78233742673389
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.37443318285045
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2565 -2.9871562 -2.7006348 -2.6895607
|
|
2566 -2.9871562 -2.7006348 -2.6743015
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.00678724327727
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66030267828866
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.08966980257674
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.71512214297219
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2566 -2.9871562 -2.7006348 -2.6743015
|
|
2567 -2.9871562 -2.7006348 -2.681152
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.00678724327727
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.66030267828866
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1851203922291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.955667336690753
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.2831909779568
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 1.02215185951027
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2567 -2.9871562 -2.7006348 -2.681152
|
|
2568 -2.9871562 -2.7006348 -2.6647078
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.1851203922291
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.955667336690753
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57288145302412
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68945432467593
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.52349410532591
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.60588275952472
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2568 -2.9871562 -2.7006348 -2.6647078
|
|
2569 -2.9871562 -2.7006348 -2.6606655
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.57288145302412
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.68945432467593
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.89040735601722
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45623155371179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.95194928287803
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.5126018597268
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2569 -2.9871562 -2.7006348 -2.6606655
|
|
2570 -2.9871562 -2.7006348 -2.6862804
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.89040735601722
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.45623155371179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.654104717174436
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49111358658304
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.737294288078214
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.50633165375223
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2570 -2.9871562 -2.7006348 -2.6862804
|
|
2571 -2.9871562 -2.7006348 -2.6676421
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.654104717174436
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.49111358658304
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37311956961365
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73546738190782
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.35138355572434
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.66874072117937
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2571 -2.9871562 -2.7006348 -2.6676421
|
|
2572 -2.9871562 -2.7006348 -2.6815645
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.37311956961365
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.73546738190782
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.29802477120916
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57190024798112
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.34885059356252
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.58310182039933
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2572 -2.9871562 -2.7006348 -2.6815645
|
|
2573 -2.9871562 -2.7006348 -2.6950072
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.29802477120916
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.57190024798112
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.6009168970563
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.937610264528124
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.54963209509631
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.855540295350878
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2573 -2.9871562 -2.7006348 -2.6950072
|
|
2574 -2.9871562 -2.7006348 -2.6910874
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.09178573210888
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57776011173921
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 1.10569001753979
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.63939816897111
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2574 -2.9871562 -2.7006348 -2.6910874
|
|
2575 -2.9871562 -2.7006348 -2.6835747
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 1.09178573210888
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.57776011173921
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.500509889522458
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.59161240214273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.584043617645169
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.55639323347971
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2575 -2.9871562 -2.7006348 -2.6835747
|
|
2576 -2.9871562 -2.7006348 -2.6915681
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 42 x ${x0}
|
|
set atom 42 x 0.500509889522458
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 42 y ${y0}
|
|
set atom 42 y 4.59161240214273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.3473601738539
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.57445806210237
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2576 -2.9871562 -2.7006348 -2.6915681
|
|
2577 -2.9871562 -2.7006348 -2.6841246
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.29028950968
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46599212423793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.2349726323149
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.46799464956752
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2577 -2.9871562 -2.7006348 -2.6841246
|
|
2578 -2.9871562 -2.7006348 -2.6946657
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.29028950968
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.46599212423793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.30197534004556
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.54876764958101
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2578 -2.9871562 -2.7006348 -2.6946657
|
|
2579 -2.9871562 -2.7006348 -2.6798604
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.41105691034568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86285059831208
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.46691363889945
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.83050130984849
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2579 -2.9871562 -2.7006348 -2.6798604
|
|
2580 -2.9871562 -2.7006348 -2.694572
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 35 x ${x0}
|
|
set atom 35 x 7.41105691034568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 35 y ${y0}
|
|
set atom 35 y 1.86285059831208
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.9284785330186
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 1.03043286393914
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2580 -2.9871562 -2.7006348 -2.694572
|
|
2581 -2.9871562 -2.7006348 -2.6817646
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.96506712713882
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.91911294432977
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2581 -2.9871562 -2.7006348 -2.6817646
|
|
2582 -2.9871562 -2.7006348 -2.681941
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.96551856954089
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.44962929026118
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 6.02212908227435
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.52897243038645
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2582 -2.9871562 -2.7006348 -2.681941
|
|
2583 -2.9871562 -2.7006348 -2.6866911
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.96551856954089
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.44962929026118
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.2013416862444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.98039417645997
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.17962225436726
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 2.04807496450013
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2583 -2.9871562 -2.7006348 -2.6866911
|
|
2584 -2.9871562 -2.7006348 -2.6783451
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.2013416862444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.98039417645997
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54984512486879
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.69442252679001
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.58966868081514
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.69221943183075
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2584 -2.9871562 -2.7006348 -2.6783451
|
|
2585 -2.9871562 -2.7006348 -2.6953982
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54984512486879
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.69442252679001
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.94838156659595
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.39943413652476
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2585 -2.9871562 -2.7006348 -2.6953982
|
|
2586 -2.9871562 -2.7006348 -2.6948096
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.35099447487909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92307773015564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.44518744467813
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 1.89759155891007
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2586 -2.9871562 -2.7006348 -2.6948096
|
|
2587 -2.9871562 -2.7006348 -2.6934663
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.35099447487909
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 1.92307773015564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.64809929013033
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.61340254897042
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2587 -2.9871562 -2.7006348 -2.6934663
|
|
2588 -2.9871562 -2.7006348 -2.6945833
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.78755337515955
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.65580582970545
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2588 -2.9871562 -2.7006348 -2.6945833
|
|
2589 -2.9871562 -2.7006348 -2.6985824
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.12605889161282
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46482060280108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.07443509419613
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.51801632967257
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2589 -2.9871562 -2.7006348 -2.6985824
|
|
2590 -2.9871562 -2.7006348 -2.6948938
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.12605889161282
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.46482060280108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.96551856954089
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.44962929026118
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 5.92684092481128
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.36417243019572
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2590 -2.9871562 -2.7006348 -2.6948938
|
|
2591 -2.9871562 -2.7006348 -2.6717669
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.96551856954089
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.44962929026118
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31596373716261
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83819601914949
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.26395225921538
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.81124366900987
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2591 -2.9871562 -2.7006348 -2.6717669
|
|
2592 -2.9871562 -2.7006348 -2.6902124
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31596373716261
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.83819601914949
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.94641846377841
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67712874764368
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.87756260592929
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.6061620151417
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2592 -2.9871562 -2.7006348 -2.6902124
|
|
2593 -2.9871562 -2.7006348 -2.6977179
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.94641846377841
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.67712874764368
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.84254707057468
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.912364717233509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.88945846517078
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.881611307370991
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2593 -2.9871562 -2.7006348 -2.6977179
|
|
2594 -2.9871562 -2.7006348 -2.6899308
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.84254707057468
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.912364717233509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.65179307659102
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85066882344583
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.5671245237155
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.78788267346719
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2594 -2.9871562 -2.7006348 -2.6899308
|
|
2595 -2.9871562 -2.7006348 -2.6759031
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2496.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.65179307659102
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85066882344583
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.35463644345017
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.42256514158511
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2595 -2.9871562 -2.7006348 -2.6759031
|
|
2596 -2.9871562 -2.7006348 -2.6992857
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37311956961365
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73546738190782
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.39878770191879
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.68452413840425
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2596 -2.9871562 -2.7006348 -2.6992857
|
|
2597 -2.9871562 -2.7006348 -2.6861069
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.37311956961365
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.73546738190782
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.6009168970563
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.937610264528124
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.59496410965701
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.98112608979973
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2597 -2.9871562 -2.7006348 -2.6861069
|
|
2598 -2.9871562 -2.7006348 -2.694682
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.92034897763721
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.80042437287667
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.82074961621753
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.86116967173913
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2598 -2.9871562 -2.7006348 -2.694682
|
|
2599 -2.9871562 -2.7006348 -2.5798502
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.92034897763721
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.80042437287667
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0324913382529836
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.50569564049439
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x -0.0635516285896678
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.41439078991608
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2599 -2.9871562 -2.7006348 -2.5798502
|
|
2600 -2.9871562 -2.7006348 -2.6699839
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 0.0324913382529836
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.50569564049439
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.12605889161282
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46482060280108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.21224615891629
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.4017136367824
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2600 -2.9871562 -2.7006348 -2.6699839
|
|
2601 -2.9871562 -2.7006348 -2.6795513
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.12605889161282
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.46482060280108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.51648090043489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.84042694947785
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.46533149638597
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.84132162711686
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2601 -2.9871562 -2.7006348 -2.6795513
|
|
2602 -2.9871562 -2.7006348 -2.6949656
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 37 x ${x0}
|
|
set atom 37 x 8.51648090043489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 37 y ${y0}
|
|
set atom 37 y 1.84042694947785
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.5055693610407
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0092600703239441
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.558701358626
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y 0.0242168188095093
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2602 -2.9871562 -2.7006348 -2.6949656
|
|
2603 -2.9871562 -2.7006348 -2.6887503
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.5055693610407
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0092600703239441
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.64328949609225
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.40728055563236
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.67711982884829
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.46412369337345
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2603 -2.9871562 -2.7006348 -2.6887503
|
|
2604 -2.9871562 -2.7006348 -2.7046452
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.70464519472648
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 452
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.29028950968
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46599212423793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.3787669304869
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.50604328648082
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2604 -2.9871562 -2.7046452 -2.7046452
|
|
2605 -2.9871562 -2.7046452 -2.6852269
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.29028950968
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.46599212423793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0324913382529836
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.50569564049439
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 0.0419918060302358
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.43804975693421
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2605 -2.9871562 -2.7046452 -2.6852269
|
|
2606 -2.9871562 -2.7046452 -2.6832073
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 0.0324913382529836
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.50569564049439
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.535015495220091
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.810810240018691
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2606 -2.9871562 -2.7046452 -2.6832073
|
|
2607 -2.9871562 -2.7046452 -2.6891419
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.42980369408341
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.46108376925189
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2607 -2.9871562 -2.7046452 -2.6891419
|
|
2608 -2.9871562 -2.7046452 -2.6668171
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.542552276054287
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78936891528467
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.572640962997341
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.70345852347711
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2608 -2.9871562 -2.7046452 -2.6668171
|
|
2609 -2.9871562 -2.7046452 -2.6857567
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.542552276054287
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.78936891528467
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.10495061277249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66507560366557
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.18309224246838
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.70779266709254
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2609 -2.9871562 -2.7046452 -2.6857567
|
|
2610 -2.9871562 -2.7046452 -2.6769771
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.10495061277249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.66507560366557
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.542552276054287
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78936891528467
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.552168138423824
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.72173788520197
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2610 -2.9871562 -2.7046452 -2.6769771
|
|
2611 -2.9871562 -2.7046452 -2.6954908
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.542552276054287
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.78936891528467
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.89040735601722
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45623155371179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.98746696352302
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.41155855194559
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2611 -2.9871562 -2.7046452 -2.6954908
|
|
2612 -2.9871562 -2.7046452 -2.6712565
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.89040735601722
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.45623155371179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.2428034345236
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y -0.0612062573432947
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2612 -2.9871562 -2.7046452 -2.6712565
|
|
2613 -2.9871562 -2.7046452 -2.669377
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71264111001922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37165092147884
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.70592355926467
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.41815028108654
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2613 -2.9871562 -2.7046452 -2.669377
|
|
2614 -2.9871562 -2.7046452 -2.7013655
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.91230959533986
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.37542806781825
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2614 -2.9871562 -2.7046452 -2.7013655
|
|
2615 -2.9871562 -2.7046452 -2.6818408
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.41105691034568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86285059831208
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.35859206754935
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.88430741212434
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2615 -2.9871562 -2.7046452 -2.6818408
|
|
2616 -2.9871562 -2.7046452 -2.6948068
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 35 x ${x0}
|
|
set atom 35 x 7.41105691034568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 35 y ${y0}
|
|
set atom 35 y 1.86285059831208
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.13902074734077
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.29444277990191
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.13448198477134
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.35304003465502
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2616 -2.9871562 -2.7046452 -2.6948068
|
|
2617 -2.9871562 -2.7046452 -2.7009348
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.13902074734077
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 9.29444277990191
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.56837597965975
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.77653905505105
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2617 -2.9871562 -2.7046452 -2.7009348
|
|
2618 -2.9871562 -2.7046452 -2.6647076
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.56843688645784
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.60343744700151
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.65119221368257
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.56243050043779
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2618 -2.9871562 -2.7046452 -2.6647076
|
|
2619 -2.9871562 -2.7046452 -2.6828524
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 77 x ${x0}
|
|
set atom 77 x 8.56843688645784
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 77 y ${y0}
|
|
set atom 77 y 5.60343744700151
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.6009168970563
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.937610264528124
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.53266681313296
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.898944528806536
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2619 -2.9871562 -2.7046452 -2.6828524
|
|
2620 -2.9871562 -2.7046452 -2.6960184
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0324913382529836
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.50569564049439
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x -0.0270819187164683
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.51889411156373
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2620 -2.9871562 -2.7046452 -2.6960184
|
|
2621 -2.9871562 -2.7046452 -2.7048199
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.70481992988255
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 453
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.97054464219906
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.868297572839588
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2621 -2.9871562 -2.7048199 -2.7048199
|
|
2622 -2.9871562 -2.7048199 -2.6913729
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.65179307659102
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85066882344583
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.6904257078929
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.75636243792871
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2622 -2.9871562 -2.7048199 -2.6913729
|
|
2623 -2.9871562 -2.7048199 -2.6692649
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.65179307659102
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85066882344583
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.84850091575917
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.41353768028315
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2623 -2.9871562 -2.7048199 -2.6692649
|
|
2624 -2.9871562 -2.7048199 -2.6984721
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16288858372719
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.74496568793221
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.06848975140602
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.8065523182766
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2624 -2.9871562 -2.7048199 -2.6984721
|
|
2625 -2.9871562 -2.7048199 -2.6557221
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.16288858372719
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.74496568793221
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.33254208087044
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 0.0227779269218481
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2625 -2.9871562 -2.7048199 -2.6557221
|
|
2626 -2.9871562 -2.7048199 -2.6930625
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72890197554714
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0604893166903
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.73674124995357
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.07919786762032
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2626 -2.9871562 -2.7048199 -2.6930625
|
|
2627 -2.9871562 -2.7048199 -2.7003959
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72890197554714
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.0604893166903
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.35495205322172
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y -0.091431069374087
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2627 -2.9871562 -2.7048199 -2.7003959
|
|
2628 -2.9871562 -2.7048199 -2.6856073
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.12605889161282
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46482060280108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.11725830157452
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.47841743555331
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2628 -2.9871562 -2.7048199 -2.6856073
|
|
2629 -2.9871562 -2.7048199 -2.704375
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.12605889161282
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.46482060280108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11356125195676
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71681254668367
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.18245015462094
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.65810405774248
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2629 -2.9871562 -2.7048199 -2.704375
|
|
2630 -2.9871562 -2.7048199 -2.6841672
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.11356125195676
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.71681254668367
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74727117021515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.50648560062877
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.75945490796997
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.47566335932247
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2630 -2.9871562 -2.7048199 -2.6841672
|
|
2631 -2.9871562 -2.7048199 -2.7030603
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.7030602545657
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 454
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.15111655909569
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52915453449718
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.13537685591728
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.61038380400173
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2631 -2.9871562 -2.7030603 -2.7030603
|
|
2632 -2.9871562 -2.7030603 -2.6727153
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.15111655909569
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.52915453449718
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.26613374709645
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43164389457965
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.362138137813
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.50452940788531
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2632 -2.9871562 -2.7030603 -2.6727153
|
|
2633 -2.9871562 -2.7030603 -2.6309462
|
|
Loop time of 7.89165e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.26613374709645
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.43164389457965
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.15111655909569
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52915453449718
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.14633041340859
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.60855509773723
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2633 -2.9871562 -2.7030603 -2.6309462
|
|
2634 -2.9871562 -2.7030603 -2.6745678
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.15111655909569
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.52915453449718
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.29028950968
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46599212423793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.1980445388815
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.36676827208034
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2634 -2.9871562 -2.7030603 -2.6745678
|
|
2635 -2.9871562 -2.7030603 -2.6113513
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.29028950968
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.46599212423793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.65731989620803
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.30741226997638
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2635 -2.9871562 -2.7030603 -2.6113513
|
|
2636 -2.9871562 -2.7030603 -2.6610916
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.47742998122294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.76617543263566
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.3933114957722
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.79016564650666
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2636 -2.9871562 -2.7030603 -2.6610916
|
|
2637 -2.9871562 -2.7030603 -2.6840348
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.47742998122294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.76617543263566
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.84976321974878
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.70564747208521
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2637 -2.9871562 -2.7030603 -2.6840348
|
|
2638 -2.9871562 -2.7030603 -2.6851701
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.98761748352691
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.91910030814507
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2638 -2.9871562 -2.7030603 -2.6851701
|
|
2639 -2.9871562 -2.7030603 -2.6852697
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.64772825716613
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.35689802494312
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2639 -2.9871562 -2.7030603 -2.6852697
|
|
2640 -2.9871562 -2.7030603 -2.6809284
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.90190082430182
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.64044535511896
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.92057361244498
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.60940848940775
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2640 -2.9871562 -2.7030603 -2.6809284
|
|
2641 -2.9871562 -2.7030603 -2.7036524
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.70365237925636
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 455
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.41105691034568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86285059831208
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.3122910006739
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.83196628472871
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2641 -2.9871562 -2.7036524 -2.7036524
|
|
2642 -2.9871562 -2.7036524 -2.6697223
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 35 x ${x0}
|
|
set atom 35 x 7.41105691034568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 35 y ${y0}
|
|
set atom 35 y 1.86285059831208
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69106418092681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920749815214004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.73956649501754
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 1.00193682502541
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2642 -2.9871562 -2.7036524 -2.6697223
|
|
2643 -2.9871562 -2.7036524 -2.6934608
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.87783981203376
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82051414224007
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.85706444620429
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.77346667023995
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2643 -2.9871562 -2.7036524 -2.6934608
|
|
2644 -2.9871562 -2.7036524 -2.7088546
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.70885460622655
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 456
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.10495061277249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66507560366557
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.05216715930798
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.64304670447276
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2644 -2.9871562 -2.7088546 -2.7088546
|
|
2645 -2.9871562 -2.7088546 -2.7059721
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 56 x ${x0}
|
|
set atom 56 x 8.10495061277249
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 56 y ${y0}
|
|
set atom 56 y 4.66507560366557
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.80039609312355
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.83455754112038
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2645 -2.9871562 -2.7088546 -2.7059721
|
|
2646 -2.9871562 -2.7088546 -2.6800889
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 30
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.85706444620429
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77346667023995
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 30 x ${xnew}
|
|
set atom 30 x 4.78567788242637
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 30 y ${ynew}
|
|
set atom 30 y 2.75696754428246
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2646 -2.9871562 -2.7088546 -2.6800889
|
|
2647 -2.9871562 -2.7088546 -2.6855561
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 30 x ${x0}
|
|
set atom 30 x 4.85706444620429
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 30 y ${y0}
|
|
set atom 30 y 2.77346667023995
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7038741310291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65389419360293
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.7540793140583
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.69223694367541
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2647 -2.9871562 -2.7088546 -2.6855561
|
|
2648 -2.9871562 -2.7088546 -2.7056937
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 10.7038741310291
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.65389419360293
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.42922221818829
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.64031273884904
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.48251538673306
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.6992679910196
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2648 -2.9871562 -2.7088546 -2.7056937
|
|
2649 -2.9871562 -2.7088546 -2.7124775
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2496.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.71247748777283
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 457
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.48251538673306
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.6992679910196
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.44444048801327
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.75813489718568
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2649 -2.9871562 -2.7124775 -2.7124775
|
|
2650 -2.9871562 -2.7124775 -2.7156776
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.71567758564723
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 458
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.35099447487909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92307773015564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.32390024184305
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 1.92492269656723
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2650 -2.9871562 -2.7156776 -2.7156776
|
|
2651 -2.9871562 -2.7156776 -2.7077537
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.35099447487909
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 1.92307773015564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.30362197239609
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.32080015268588
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2651 -2.9871562 -2.7156776 -2.7077537
|
|
2652 -2.9871562 -2.7156776 -2.6952391
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54984512486879
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.69442252679001
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.57125539937441
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.75455953641068
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2652 -2.9871562 -2.7156776 -2.6952391
|
|
2653 -2.9871562 -2.7156776 -2.711206
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54984512486879
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.69442252679001
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.56893776535769
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.42966240562495
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2653 -2.9871562 -2.7156776 -2.711206
|
|
2654 -2.9871562 -2.7156776 -2.7074293
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.13902074734077
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.29444277990191
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.22536597887382
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.23958830345004
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2654 -2.9871562 -2.7156776 -2.7074293
|
|
2655 -2.9871562 -2.7156776 -2.6951242
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.13902074734077
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 9.29444277990191
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78193971434718
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31736352361736
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.80285523453837
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.35734108604488
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2655 -2.9871562 -2.7156776 -2.6951242
|
|
2656 -2.9871562 -2.7156776 -2.7170925
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.71709249824702
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 459
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.542552276054287
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78936891528467
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.64038989106741
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.74501775475839
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2656 -2.9871562 -2.7170925 -2.7170925
|
|
2657 -2.9871562 -2.7170925 -2.6836923
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.542552276054287
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.78936891528467
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.44444048801327
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.75813489718568
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.39868607917691
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.67517432732713
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2657 -2.9871562 -2.7170925 -2.6836923
|
|
2658 -2.9871562 -2.7170925 -2.7197189
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.71971890735215
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 460
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.05432130693294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31604041971262
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.0514173328767
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.32951669611032
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2658 -2.9871562 -2.7197189 -2.7197189
|
|
2659 -2.9871562 -2.7197189 -2.7214696
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.7214696367236
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 461
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.25175436814042
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.86330255649156
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2659 -2.9871562 -2.7214696 -2.7214696
|
|
2660 -2.9871562 -2.7214696 -2.7095906
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16288858372719
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.74496568793221
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.21441050488503
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.73022846335335
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2660 -2.9871562 -2.7214696 -2.7095906
|
|
2661 -2.9871562 -2.7214696 -2.7161403
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.16288858372719
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.74496568793221
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.88735650737277
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.41617354072627
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2661 -2.9871562 -2.7214696 -2.7161403
|
|
2662 -2.9871562 -2.7214696 -2.7178841
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.5878455599004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28117802846759
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.6275681813413
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.19288629997104
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2662 -2.9871562 -2.7214696 -2.7178841
|
|
2663 -2.9871562 -2.7214696 -2.7136191
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 1 x ${x0}
|
|
set atom 1 x 10.5878455599004
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 1 y ${y0}
|
|
set atom 1 y 9.28117802846759
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16288858372719
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.74496568793221
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.13853420931847
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.77247737997933
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2663 -2.9871562 -2.7214696 -2.7136191
|
|
2664 -2.9871562 -2.7214696 -2.7137026
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.16288858372719
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.74496568793221
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11356125195676
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71681254668367
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.07957508881742
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.64464852376115
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2664 -2.9871562 -2.7214696 -2.7137026
|
|
2665 -2.9871562 -2.7214696 -2.7113032
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.11356125195676
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.71681254668367
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.66362923859236
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.65359488671022
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.59424621342299
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.65730353539186
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2665 -2.9871562 -2.7214696 -2.7113032
|
|
2666 -2.9871562 -2.7214696 -2.707505
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.66362923859236
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.65359488671022
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18122052589761
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43532284822726
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.19763512054788
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.51957247581744
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2666 -2.9871562 -2.7214696 -2.707505
|
|
2667 -2.9871562 -2.7214696 -2.7054381
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.18122052589761
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.43532284822726
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.41373123009415
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.28942189541125
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2667 -2.9871562 -2.7214696 -2.7054381
|
|
2668 -2.9871562 -2.7214696 -2.6675992
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.07963643709527
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.77708725116319
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2668 -2.9871562 -2.7214696 -2.6675992
|
|
2669 -2.9871562 -2.7214696 -2.694758
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68984863638659
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46641751066677
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.76970442414065
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.56419703499309
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2669 -2.9871562 -2.7214696 -2.694758
|
|
2670 -2.9871562 -2.7214696 -2.6952803
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68984863638659
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46641751066677
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.34233012913781
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y -0.051255035400387
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2670 -2.9871562 -2.7214696 -2.6952803
|
|
2671 -2.9871562 -2.7214696 -2.7102249
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.98599239308387
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.925951715219346
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.93419921118766
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.93942206691536
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2671 -2.9871562 -2.7214696 -2.7102249
|
|
2672 -2.9871562 -2.7214696 -2.7041786
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.98599239308387
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.925951715219346
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.35099447487909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92307773015564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.30808935879785
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 1.93454616448944
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2672 -2.9871562 -2.7214696 -2.7041786
|
|
2673 -2.9871562 -2.7214696 -2.7025284
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.35099447487909
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 1.92307773015564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.83093271771557
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.89053015681604
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2673 -2.9871562 -2.7214696 -2.7025284
|
|
2674 -2.9871562 -2.7214696 -2.7157795
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 13
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.40156468867379
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00304889678955437
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 13 x ${xnew}
|
|
set atom 13 x 6.36817613362389
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 13 y ${ynew}
|
|
set atom 13 y 0.0744795322418249
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2674 -2.9871562 -2.7214696 -2.7157795
|
|
2675 -2.9871562 -2.7214696 -2.7041161
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 13 x ${x0}
|
|
set atom 13 x 6.40156468867379
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 13 y ${y0}
|
|
set atom 13 y 0.00304889678955437
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.47742998122294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.76617543263566
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.57371679066737
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.76772266192567
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2675 -2.9871562 -2.7214696 -2.7041161
|
|
2676 -2.9871562 -2.7214696 -2.6839855
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.47742998122294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.76617543263566
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.6009168970563
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.937610264528124
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.59732948422213
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 1.01469989608559
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2676 -2.9871562 -2.7214696 -2.6839855
|
|
2677 -2.9871562 -2.7214696 -2.7058685
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.11976422666408
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.57524594799509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.0438908040414
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.5764069153451
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2677 -2.9871562 -2.7214696 -2.7058685
|
|
2678 -2.9871562 -2.7214696 -2.7163054
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.11976422666408
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.57524594799509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.188491762068
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.73674997063974
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.288448477175
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.64021456214288
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2678 -2.9871562 -2.7214696 -2.7163054
|
|
2679 -2.9871562 -2.7214696 -2.6456524
|
|
Loop time of 3.98159e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2511.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.188491762068
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.73674997063974
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.52396155435811
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.76348131461275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.53527552921544
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.71127284331453
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2679 -2.9871562 -2.7214696 -2.6456524
|
|
2680 -2.9871562 -2.7214696 -2.7220096
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.72200962217294
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 462
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.94641846377841
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67712874764368
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.9323459144353
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.75706758850977
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2680 -2.9871562 -2.7220096 -2.7220096
|
|
2681 -2.9871562 -2.7220096 -2.6726973
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.94641846377841
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.67712874764368
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1851203922291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.955667336690753
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.1717276934643
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.945514078843921
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2681 -2.9871562 -2.7220096 -2.6726973
|
|
2682 -2.9871562 -2.7220096 -2.722519
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.72251902619269
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 463
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.76486742138204
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.30197147049006
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2682 -2.9871562 -2.722519 -2.722519
|
|
2683 -2.9871562 -2.722519 -2.7039505
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.41105691034568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86285059831208
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.47378132183326
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.91284848830765
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2683 -2.9871562 -2.722519 -2.7039505
|
|
2684 -2.9871562 -2.722519 -2.7091312
|
|
Loop time of 3.98159e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2511.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 35 x ${x0}
|
|
set atom 35 x 7.41105691034568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 35 y ${y0}
|
|
set atom 35 y 1.86285059831208
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.740433256613
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.30608580436969
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2684 -2.9871562 -2.722519 -2.7091312
|
|
2685 -2.9871562 -2.722519 -2.7070746
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.75945490796997
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47566335932247
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.73466015060379
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.38922335640423
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2685 -2.9871562 -2.722519 -2.7070746
|
|
2686 -2.9871562 -2.722519 -2.6887709
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.75945490796997
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.47566335932247
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.75945490796997
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47566335932247
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.83711492021515
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.56790925995342
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2686 -2.9871562 -2.722519 -2.6887709
|
|
2687 -2.9871562 -2.722519 -2.6961936
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.75945490796997
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.47566335932247
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49270002364235
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.51694749539096
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.49794888018685
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.57422027533252
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2687 -2.9871562 -2.722519 -2.6961936
|
|
2688 -2.9871562 -2.722519 -2.7294276
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.72942759381766
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 464
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11356125195676
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71681254668367
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.14863796551877
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.75852446122301
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2688 -2.9871562 -2.7294276 -2.7294276
|
|
2689 -2.9871562 -2.7294276 -2.7223753
|
|
Loop time of 3.98159e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2511.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.11356125195676
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.71681254668367
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.542552276054287
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78936891528467
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.464358873763943
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.84546110602716
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2689 -2.9871562 -2.7294276 -2.7223753
|
|
2690 -2.9871562 -2.7294276 -2.7034617
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.542552276054287
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.78936891528467
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.188491762068
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.73674997063974
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1299801353476
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.75316406461099
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2690 -2.9871562 -2.7294276 -2.7034617
|
|
2691 -2.9871562 -2.7294276 -2.7284565
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.72845649066357
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 465
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68984863638659
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46641751066677
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.72472916722079
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.4376760794305
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2691 -2.9871562 -2.7284565 -2.7284565
|
|
2692 -2.9871562 -2.7284565 -2.722133
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68984863638659
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46641751066677
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.12605889161282
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46482060280108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.07568526585751
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.49030645218157
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2692 -2.9871562 -2.7284565 -2.722133
|
|
2693 -2.9871562 -2.7284565 -2.726817
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.12605889161282
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.46482060280108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.25321313778268
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.64288129751878
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2693 -2.9871562 -2.7284565 -2.726817
|
|
2694 -2.9871562 -2.7284565 -2.7091348
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2436.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.93159664828769
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.38791520513591
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2694 -2.9871562 -2.7284565 -2.7091348
|
|
2695 -2.9871562 -2.7284565 -2.7264851
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 7.01392143049881
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.84441063376763
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2695 -2.9871562 -2.7284565 -2.7264851
|
|
2696 -2.9871562 -2.7284565 -2.721737
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.58521930454847
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.81828533790177
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.5387643384802
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.8785629310376
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2696 -2.9871562 -2.7284565 -2.721737
|
|
2697 -2.9871562 -2.7284565 -2.7114301
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.58521930454847
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.81828533790177
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.1386444155346
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.79810808084077
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2697 -2.9871562 -2.7284565 -2.7114301
|
|
2698 -2.9871562 -2.7284565 -2.7214259
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 73
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.49794888018685
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57422027533252
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 73 x ${xnew}
|
|
set atom 73 x 6.45296607731896
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 73 y ${ynew}
|
|
set atom 73 y 5.47534122412402
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2698 -2.9871562 -2.7284565 -2.7214259
|
|
2699 -2.9871562 -2.7284565 -2.6965643
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 73 x ${x0}
|
|
set atom 73 x 6.49794888018685
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 73 y ${y0}
|
|
set atom 73 y 5.57422027533252
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.39868607917691
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.67517432732713
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.42402232089902
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.68856803937089
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2699 -2.9871562 -2.7284565 -2.6965643
|
|
2700 -2.9871562 -2.7284565 -2.731106
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.73110597485438
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 466
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.51303257782231
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.52597594585681
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2700 -2.9871562 -2.731106 -2.731106
|
|
2701 -2.9871562 -2.731106 -2.7058763
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 15
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.5055693610407
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0092600703239441
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 15 x ${xnew}
|
|
set atom 15 x 7.40937424738179
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 15 y ${ynew}
|
|
set atom 15 y -0.00800001621246337
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2701 -2.9871562 -2.731106 -2.7058763
|
|
2702 -2.9871562 -2.731106 -2.7214321
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 15 x ${x0}
|
|
set atom 15 x 7.5055693610407
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 15 y ${y0}
|
|
set atom 15 y 0.0092600703239441
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 72
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.96551856954089
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.44962929026118
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 72 x ${xnew}
|
|
set atom 72 x 6.00215858180514
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 72 y ${ynew}
|
|
set atom 72 y 6.47153796688548
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2702 -2.9871562 -2.731106 -2.7214321
|
|
2703 -2.9871562 -2.731106 -2.7294075
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 72 x ${x0}
|
|
set atom 72 x 5.96551856954089
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 72 y ${y0}
|
|
set atom 72 y 6.44962929026118
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 6
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.69106418092681
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.920749815214004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 6 x ${xnew}
|
|
set atom 6 x 2.66547602613402
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 6 y ${ynew}
|
|
set atom 6 y 0.998434432256545
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2703 -2.9871562 -2.731106 -2.7294075
|
|
2704 -2.9871562 -2.731106 -2.7253365
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 6 x ${x0}
|
|
set atom 6 x 2.69106418092681
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 6 y ${y0}
|
|
set atom 6 y 0.920749815214004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.92034897763721
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.80042437287667
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.87786971290103
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.74551259251931
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2704 -2.9871562 -2.731106 -2.7253365
|
|
2705 -2.9871562 -2.731106 -2.7163387
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.92034897763721
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.80042437287667
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.8275111011613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.48541394011011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.84298044959193
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.49260471598139
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2705 -2.9871562 -2.731106 -2.7163387
|
|
2706 -2.9871562 -2.731106 -2.7294478
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.8275111011613
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.48541394011011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 0.0764795422554204
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.37272928085589
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2706 -2.9871562 -2.731106 -2.7294478
|
|
2707 -2.9871562 -2.731106 -2.7290627
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.12605889161282
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46482060280108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.16764707883053
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.41679591264987
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2707 -2.9871562 -2.731106 -2.7290627
|
|
2708 -2.9871562 -2.731106 -2.7256972
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.12605889161282
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.46482060280108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.4093781359932
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.56035293286044
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2708 -2.9871562 -2.731106 -2.7256972
|
|
2709 -2.9871562 -2.731106 -2.7239929
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.23357237020837
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.79704995913636
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2709 -2.9871562 -2.731106 -2.7239929
|
|
2710 -2.9871562 -2.731106 -2.7220537
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.84254707057468
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.912364717233509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.92326618392459
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.857952364194721
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2710 -2.9871562 -2.731106 -2.7220537
|
|
2711 -2.9871562 -2.731106 -2.6992529
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.84254707057468
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.912364717233509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59829139590045
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77385951253275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.55340592741748
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.80287414761881
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2711 -2.9871562 -2.731106 -2.6992529
|
|
2712 -2.9871562 -2.731106 -2.7230038
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.59829139590045
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.77385951253275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 21
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7447922309093
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85953156135149
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 21 x ${xnew}
|
|
set atom 21 x 10.7785144766025
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 21 y ${ynew}
|
|
set atom 21 y 1.91773183724947
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2712 -2.9871562 -2.731106 -2.7230038
|
|
2713 -2.9871562 -2.731106 -2.720688
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 21 x ${x0}
|
|
set atom 21 x 10.7447922309093
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 21 y ${y0}
|
|
set atom 21 y 1.85953156135149
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.29028950968
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46599212423793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.2404472235701
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.389216346898
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2713 -2.9871562 -2.731106 -2.720688
|
|
2714 -2.9871562 -2.731106 -2.6913327
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.29028950968
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.46599212423793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.31721924622269
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.62326985542972
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2714 -2.9871562 -2.731106 -2.6913327
|
|
2715 -2.9871562 -2.731106 -2.7133827
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.612135000625517
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.805140944230879
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2715 -2.9871562 -2.731106 -2.7133827
|
|
2716 -2.9871562 -2.731106 -2.682904
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.28515384276124
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.4428104872008
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2716 -2.9871562 -2.731106 -2.682904
|
|
2717 -2.9871562 -2.731106 -2.6825629
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.718617399519
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.51889411156373
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.6222172935657
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.56380438749986
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2717 -2.9871562 -2.731106 -2.6825629
|
|
2718 -2.9871562 -2.731106 -2.6890035
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 10.718617399519
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.51889411156373
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.8275111011613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.48541394011011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.73718843976146
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.50781034962168
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2718 -2.9871562 -2.731106 -2.6890035
|
|
2719 -2.9871562 -2.731106 -2.7139746
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.8275111011613
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.48541394011011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.718617399519
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.51889411156373
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.7244650800877
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.51692237799363
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2719 -2.9871562 -2.731106 -2.7139746
|
|
2720 -2.9871562 -2.731106 -2.7316597
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.73165971135672
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 467
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80285523453837
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.35734108604488
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.86322336712962
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.34620171703395
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2720 -2.9871562 -2.7316597 -2.7316597
|
|
2721 -2.9871562 -2.7316597 -2.7113999
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.80285523453837
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.35734108604488
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57771970509168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0528771042823788
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.55914769648191
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y -0.0269455552101139
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2721 -2.9871562 -2.7316597 -2.7113999
|
|
2722 -2.9871562 -2.7316597 -2.727167
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.57771970509168
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0528771042823788
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.56843688645784
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.60343744700151
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.60149228730623
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.64612317030626
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2722 -2.9871562 -2.7316597 -2.727167
|
|
2723 -2.9871562 -2.7316597 -2.7316113
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.73161129658651
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 468
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.75945490796997
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47566335932247
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.71603453357651
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.51483389870159
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2723 -2.9871562 -2.7316113 -2.7316113
|
|
2724 -2.9871562 -2.7316113 -2.730391
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.75945490796997
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.47566335932247
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.11976422666408
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.57524594799509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.0613916098962
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.54508387581339
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2724 -2.9871562 -2.7316113 -2.730391
|
|
2725 -2.9871562 -2.7316113 -2.7321349
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.73213485394995
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 469
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.592343135276701
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.982763834703292
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2725 -2.9871562 -2.7321349 -2.7321349
|
|
2726 -2.9871562 -2.7321349 -2.7130247
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09958864171057
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75573046180108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.10391168314963
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.74828683110574
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2726 -2.9871562 -2.7321349 -2.7130247
|
|
2727 -2.9871562 -2.7321349 -2.7314609
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.09958864171057
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.75573046180108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.66893596529742
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.28350702442225
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2727 -2.9871562 -2.7321349 -2.7314609
|
|
2728 -2.9871562 -2.7321349 -2.7085349
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.26613374709645
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43164389457965
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.34225657939473
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.35520155754352
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2728 -2.9871562 -2.7321349 -2.7085349
|
|
2729 -2.9871562 -2.7321349 -2.706921
|
|
Loop time of 7.89165e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.26613374709645
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.43164389457965
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.89040735601722
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45623155371179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.90360141634284
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.36804841295709
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2729 -2.9871562 -2.7321349 -2.706921
|
|
2730 -2.9871562 -2.7321349 -2.7059429
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.89040735601722
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.45623155371179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.97048038839199
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.910359640825122
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2730 -2.9871562 -2.7321349 -2.7059429
|
|
2731 -2.9871562 -2.7321349 -2.7288805
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.42402232089902
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68856803937089
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.32488053241635
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.69662285609376
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2731 -2.9871562 -2.7321349 -2.7288805
|
|
2732 -2.9871562 -2.7321349 -2.7023229
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.42402232089902
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.68856803937089
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 7.03481884279892
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.76515156003335
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2732 -2.9871562 -2.7321349 -2.7023229
|
|
2733 -2.9871562 -2.7321349 -2.7110341
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.42402232089902
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68856803937089
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.37485285201932
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.61131827397477
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2733 -2.9871562 -2.7321349 -2.7110341
|
|
2734 -2.9871562 -2.7321349 -2.7058739
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.42402232089902
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.68856803937089
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.542552276054287
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78936891528467
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.577830381790066
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.73754199715952
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2734 -2.9871562 -2.7321349 -2.7058739
|
|
2735 -2.9871562 -2.7321349 -2.7223507
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.542552276054287
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.78936891528467
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.44710795401651
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41837643709443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.47687185525018
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.43093628015778
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2735 -2.9871562 -2.7321349 -2.7223507
|
|
2736 -2.9871562 -2.7321349 -2.729343
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.44710795401651
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.41837643709443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80285523453837
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.35734108604488
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.87444459715968
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.41334544338283
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2736 -2.9871562 -2.7321349 -2.729343
|
|
2737 -2.9871562 -2.7321349 -2.6950404
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.80285523453837
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.35734108604488
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 22
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.542552276054287
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.78936891528467
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 22 x ${xnew}
|
|
set atom 22 x 0.443231339851284
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 22 y ${ynew}
|
|
set atom 22 y 2.76042376729349
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2737 -2.9871562 -2.7321349 -2.6950404
|
|
2738 -2.9871562 -2.7321349 -2.7215503
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 22 x ${x0}
|
|
set atom 22 x 0.542552276054287
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 22 y ${y0}
|
|
set atom 22 y 2.78936891528467
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.6009168970563
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.937610264528124
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.63998800396701
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.856236310708849
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2738 -2.9871562 -2.7321349 -2.7215503
|
|
2739 -2.9871562 -2.7321349 -2.7228884
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.85574802755214
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.95840745757851
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2739 -2.9871562 -2.7321349 -2.7228884
|
|
2740 -2.9871562 -2.7321349 -2.7097472
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 45
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.19388546387063
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.77270575328004
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 45 x ${xnew}
|
|
set atom 45 x 2.11327207723962
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 45 y ${ynew}
|
|
set atom 45 y 3.69046806855332
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2740 -2.9871562 -2.7321349 -2.7097472
|
|
2741 -2.9871562 -2.7321349 -2.7188533
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 45 x ${x0}
|
|
set atom 45 x 2.19388546387063
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 45 y ${y0}
|
|
set atom 45 y 3.77270575328004
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.75945490796997
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47566335932247
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.81530283887817
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.45558708445064
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2741 -2.9871562 -2.7321349 -2.7188533
|
|
2742 -2.9871562 -2.7321349 -2.7214515
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.75945490796997
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.47566335932247
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16288858372719
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.74496568793221
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.17122378069908
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.84288561695977
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2742 -2.9871562 -2.7321349 -2.7214515
|
|
2743 -2.9871562 -2.7321349 -2.6912761
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.16288858372719
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.74496568793221
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.7493215699954
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.6366345559971
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2743 -2.9871562 -2.7321349 -2.6912761
|
|
2744 -2.9871562 -2.7321349 -2.7303725
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.500509889522458
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.59161240214273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.459410722652341
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.52350529784128
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2744 -2.9871562 -2.7321349 -2.7303725
|
|
2745 -2.9871562 -2.7321349 -2.7152595
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 42 x ${x0}
|
|
set atom 42 x 0.500509889522458
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 42 y ${y0}
|
|
set atom 42 y 4.59161240214273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.500509889522458
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.59161240214273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.45259110490408
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.52032299393579
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2745 -2.9871562 -2.7321349 -2.7152595
|
|
2746 -2.9871562 -2.7321349 -2.7121915
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 42 x ${x0}
|
|
set atom 42 x 0.500509889522458
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 42 y ${y0}
|
|
set atom 42 y 4.59161240214273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11356125195676
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71681254668367
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.08615428527051
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.78796881003511
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2746 -2.9871562 -2.7321349 -2.7121915
|
|
2747 -2.9871562 -2.7321349 -2.720316
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.11356125195676
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.71681254668367
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.58521930454847
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.81828533790177
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.56105897902128
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.76586105010575
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2747 -2.9871562 -2.7321349 -2.720316
|
|
2748 -2.9871562 -2.7321349 -2.7237267
|
|
Loop time of 4.1008e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2438.5% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.58521930454847
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.81828533790177
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.88242468157894
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.77902625771859
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2748 -2.9871562 -2.7321349 -2.7237267
|
|
2749 -2.9871562 -2.7321349 -2.6799123
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.36143123308087
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41034705963397
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.29436823526288
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.37409855451846
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2749 -2.9871562 -2.7321349 -2.6799123
|
|
2750 -2.9871562 -2.7321349 -2.7095958
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.36143123308087
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.41034705963397
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.02897904236965
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.27259716499179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 1.01596815903835
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.18600182044833
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2750 -2.9871562 -2.7321349 -2.7095958
|
|
2751 -2.9871562 -2.7321349 -2.7093307
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 3 x ${x0}
|
|
set atom 3 x 1.02897904236965
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 3 y ${y0}
|
|
set atom 3 y 9.27259716499179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7038741310291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65389419360293
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.771525271719
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.55796886248721
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2751 -2.9871562 -2.7321349 -2.7093307
|
|
2752 -2.9871562 -2.7321349 -2.6864252
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 10.7038741310291
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.65389419360293
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.13902074734077
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.29444277990191
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.18613221088752
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.25905466783373
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2752 -2.9871562 -2.7321349 -2.6864252
|
|
2753 -2.9871562 -2.7321349 -2.7251104
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2496.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.13902074734077
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 9.29444277990191
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.48109969932805
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.51832063522601
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2753 -2.9871562 -2.7321349 -2.7251104
|
|
2754 -2.9871562 -2.7321349 -2.7101397
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.92057361244498
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.60940848940775
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.95264606117545
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.63440165871546
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2754 -2.9871562 -2.7321349 -2.7101397
|
|
2755 -2.9871562 -2.7321349 -2.7255686
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.92057361244498
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.60940848940775
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.29802477120916
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57190024798112
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.374034247394
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.63926829045015
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2755 -2.9871562 -2.7321349 -2.7255686
|
|
2756 -2.9871562 -2.7321349 -2.7051592
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.29802477120916
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.57190024798112
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.04742242375061
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46128811375131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 7.07604214230225
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.55222554937829
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2756 -2.9871562 -2.7321349 -2.7051592
|
|
2757 -2.9871562 -2.7321349 -2.7231798
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 74 x ${x0}
|
|
set atom 74 x 7.04742242375061
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 74 y ${y0}
|
|
set atom 74 y 6.46128811375131
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.21282525459196
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0962274551391577
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2757 -2.9871562 -2.7321349 -2.7231798
|
|
2758 -2.9871562 -2.7321349 -2.6657771
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.00678724327727
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66030267828866
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 6.99091418066664
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.74590075367852
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2758 -2.9871562 -2.7321349 -2.6657771
|
|
2759 -2.9871562 -2.7321349 -2.7040363
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.00678724327727
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.66030267828866
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.16288858372719
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.74496568793221
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.17698586899788
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.70937407368584
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2759 -2.9871562 -2.7321349 -2.7040363
|
|
2760 -2.9871562 -2.7321349 -2.734665
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.73466503851486
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 470
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.94641846377841
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67712874764368
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.97087367732516
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.72044085616037
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2760 -2.9871562 -2.734665 -2.734665
|
|
2761 -2.9871562 -2.734665 -2.7247555
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.94641846377841
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.67712874764368
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.10532751718865
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.95700883052415
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2761 -2.9871562 -2.734665 -2.7247555
|
|
2762 -2.9871562 -2.734665 -2.709741
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.35047749677564
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y -0.0799123287200953
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2762 -2.9871562 -2.734665 -2.709741
|
|
2763 -2.9871562 -2.734665 -2.7209108
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.89995702464572
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.43862652696666
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2763 -2.9871562 -2.734665 -2.7209108
|
|
2764 -2.9871562 -2.734665 -2.7259148
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 98
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09545654971154
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37382508434351
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 98 x ${xnew}
|
|
set atom 98 x 9.13518403489144
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 98 y ${ynew}
|
|
set atom 98 y 8.45328273691233
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2764 -2.9871562 -2.734665 -2.7259148
|
|
2765 -2.9871562 -2.734665 -2.7277226
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 98 x ${x0}
|
|
set atom 98 x 9.09545654971154
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 98 y ${y0}
|
|
set atom 98 y 8.37382508434351
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 23
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.07343188841992
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.85961672446793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 23 x ${xnew}
|
|
set atom 23 x 1.12478874047452
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 23 y ${ynew}
|
|
set atom 23 y 1.87055945775574
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2765 -2.9871562 -2.734665 -2.7277226
|
|
2766 -2.9871562 -2.734665 -2.7284708
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 23 x ${x0}
|
|
set atom 23 x 1.07343188841992
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 23 y ${y0}
|
|
set atom 23 y 1.85961672446793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.51648090043489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.84042694947785
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.59072899976198
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.91424188993043
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2766 -2.9871562 -2.734665 -2.7284708
|
|
2767 -2.9871562 -2.734665 -2.7112079
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 37 x ${x0}
|
|
set atom 37 x 8.51648090043489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 37 y ${y0}
|
|
set atom 37 y 1.84042694947785
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x -0.0163023829459956
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.3930678876903
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2767 -2.9871562 -2.734665 -2.7112079
|
|
2768 -2.9871562 -2.734665 -2.7281615
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.00678724327727
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66030267828866
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 6.97108395376845
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.6145910894291
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2768 -2.9871562 -2.734665 -2.7281615
|
|
2769 -2.9871562 -2.734665 -2.7226607
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.00678724327727
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.66030267828866
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 10
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.77766234516441
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.927607925641864
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 10 x ${xnew}
|
|
set atom 10 x 4.72051680921852
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 10 y ${ynew}
|
|
set atom 10 y 0.934614523160785
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2769 -2.9871562 -2.734665 -2.7226607
|
|
2770 -2.9871562 -2.734665 -2.7280453
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 10 x ${x0}
|
|
set atom 10 x 4.77766234516441
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 10 y ${y0}
|
|
set atom 10 y 0.927607925641864
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57288145302412
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68945432467593
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.48055874584791
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.76122532649173
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2770 -2.9871562 -2.734665 -2.7280453
|
|
2771 -2.9871562 -2.734665 -2.6881413
|
|
Loop time of 3.57628e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.57288145302412
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.68945432467593
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80285523453837
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.35734108604488
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.78350791255122
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.3979895225912
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2771 -2.9871562 -2.734665 -2.6881413
|
|
2772 -2.9871562 -2.734665 -2.734709
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.73470898611002
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 471
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.43254564840566
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.37556475725436
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2772 -2.9871562 -2.734709 -2.734709
|
|
2773 -2.9871562 -2.734709 -2.7132431
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.56200896659319
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2929022978577
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.60162935414736
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.37977176416248
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2773 -2.9871562 -2.734709 -2.7132431
|
|
2774 -2.9871562 -2.734709 -2.6913076
|
|
Loop time of 3.57628e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.56200896659319
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.2929022978577
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.8275111011613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.48541394011011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.84755992213374
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.55888664261331
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2774 -2.9871562 -2.734709 -2.6913076
|
|
2775 -2.9871562 -2.734709 -2.7125244
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.8275111011613
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.48541394011011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.64033596713972
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.58126306885644
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2775 -2.9871562 -2.734709 -2.7125244
|
|
2776 -2.9871562 -2.734709 -2.6896157
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.445164008537199
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.840904362905348
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2776 -2.9871562 -2.734709 -2.6896157
|
|
2777 -2.9871562 -2.734709 -2.7271166
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.131702781107
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31063791431484
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1918648365994
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.31194528259334
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2777 -2.9871562 -2.734709 -2.7271166
|
|
2778 -2.9871562 -2.734709 -2.7352559
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.73525591168888
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 472
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68984863638659
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46641751066677
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.63268258452197
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.49439754024975
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2778 -2.9871562 -2.7352559 -2.7352559
|
|
2779 -2.9871562 -2.7352559 -2.7256954
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68984863638659
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46641751066677
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57771970509168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0528771042823788
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.67506087301847
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.0304924249649044
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2779 -2.9871562 -2.7352559 -2.7256954
|
|
2780 -2.9871562 -2.7352559 -2.6915
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.57771970509168
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0528771042823788
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.480583484569456
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38369611419733
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.417970784107115
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.35561866678293
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2780 -2.9871562 -2.7352559 -2.6915
|
|
2781 -2.9871562 -2.7352559 -2.7190266
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 82 x ${x0}
|
|
set atom 82 x 0.480583484569456
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 82 y ${y0}
|
|
set atom 82 y 8.38369611419733
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.0514173328767
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32951669611032
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 7.9758500873933
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.24532965339715
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2781 -2.9871562 -2.7352559 -2.7190266
|
|
2782 -2.9871562 -2.7352559 -2.6840774
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.0514173328767
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.32951669611032
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09958864171057
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75573046180108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.1820952983573
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.73509116145471
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2782 -2.9871562 -2.7352559 -2.6840774
|
|
2783 -2.9871562 -2.7352559 -2.7007479
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.09958864171057
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.75573046180108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.89040735601722
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45623155371179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.85513271927177
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.43979434505929
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2783 -2.9871562 -2.7352559 -2.7007479
|
|
2784 -2.9871562 -2.7352559 -2.7315745
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.89040735601722
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.45623155371179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 43
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.11356125195676
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71681254668367
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 43 x ${xnew}
|
|
set atom 43 x 1.10899938662702
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 43 y ${ynew}
|
|
set atom 43 y 3.63085544867647
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2784 -2.9871562 -2.7352559 -2.7315745
|
|
2785 -2.9871562 -2.7352559 -2.7190767
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 43 x ${x0}
|
|
set atom 43 x 1.11356125195676
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 43 y ${y0}
|
|
set atom 43 y 3.71681254668367
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.13557020186941
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y -0.0658627152442837
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2785 -2.9871562 -2.7352559 -2.7190767
|
|
2786 -2.9871562 -2.7352559 -2.7059464
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.98599239308387
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.925951715219346
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 8.94732632357627
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 1.02147035192284
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2786 -2.9871562 -2.7352559 -2.7059464
|
|
2787 -2.9871562 -2.7352559 -2.6866
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.98599239308387
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.925951715219346
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7038741310291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65389419360293
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.7377961357288
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.60898553891314
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2787 -2.9871562 -2.7352559 -2.6866
|
|
2788 -2.9871562 -2.7352559 -2.7263513
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 10.7038741310291
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.65389419360293
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.84426377335674
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.92727882834771
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2788 -2.9871562 -2.7352559 -2.7263513
|
|
2789 -2.9871562 -2.7352559 -2.7137032
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 6.97079646864578
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.44335532106456
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2789 -2.9871562 -2.7352559 -2.7137032
|
|
2790 -2.9871562 -2.7352559 -2.7301471
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 93
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.44710795401651
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41837643709443
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 93 x ${xnew}
|
|
set atom 93 x 6.4341935706051
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 93 y ${ynew}
|
|
set atom 93 y 7.32606439914964
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2790 -2.9871562 -2.7352559 -2.7301471
|
|
2791 -2.9871562 -2.7352559 -2.7222898
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 93 x ${x0}
|
|
set atom 93 x 6.44710795401651
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 93 y ${y0}
|
|
set atom 93 y 7.41837643709443
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.500509889522458
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.59161240214273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.452163763442899
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.61642146462366
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2791 -2.9871562 -2.7352559 -2.7222898
|
|
2792 -2.9871562 -2.7352559 -2.7235199
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 42 x ${x0}
|
|
set atom 42 x 0.500509889522458
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 42 y ${y0}
|
|
set atom 42 y 4.59161240214273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1918648365994
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31194528259334
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.0957713607808
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.40702996172008
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2792 -2.9871562 -2.7352559 -2.7235199
|
|
2793 -2.9871562 -2.7352559 -2.7248013
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1918648365994
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.31194528259334
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.67711982884829
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46412369337345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.76452070632403
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.49433875408436
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2793 -2.9871562 -2.7352559 -2.7248013
|
|
2794 -2.9871562 -2.7352559 -2.6826574
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.67711982884829
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.46412369337345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.12605889161282
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46482060280108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.2093950303381
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.51538009968066
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2794 -2.9871562 -2.7352559 -2.6826574
|
|
2795 -2.9871562 -2.7352559 -2.6971251
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.12605889161282
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.46482060280108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.09178573210888
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57776011173921
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 1.16035510619335
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.48757321779924
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2795 -2.9871562 -2.7352559 -2.6971251
|
|
2796 -2.9871562 -2.7352559 -2.6888584
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 1.09178573210888
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.57776011173921
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.02288831749603
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.46585688509044
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2796 -2.9871562 -2.7352559 -2.6888584
|
|
2797 -2.9871562 -2.7352559 -2.7160964
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2036228899023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.57710585946008
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.1955955747625
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.53326931351587
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2797 -2.9871562 -2.7352559 -2.7160964
|
|
2798 -2.9871562 -2.7352559 -2.7296192
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.2036228899023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.57710585946008
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18122052589761
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43532284822726
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.21853154341089
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.44536910381579
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2798 -2.9871562 -2.7352559 -2.7296192
|
|
2799 -2.9871562 -2.7352559 -2.7338905
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.18122052589761
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.43532284822726
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.0514173328767
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32951669611032
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.12170733808376
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.29614760793741
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2799 -2.9871562 -2.7352559 -2.7338905
|
|
2800 -2.9871562 -2.7352559 -2.7146945
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.0514173328767
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.32951669611032
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.4515117414734
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.62000966017444
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2800 -2.9871562 -2.7352559 -2.7146945
|
|
2801 -2.9871562 -2.7352559 -2.689026
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.12605889161282
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46482060280108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.05902936776333
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.53529954281115
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2801 -2.9871562 -2.7352559 -2.689026
|
|
2802 -2.9871562 -2.7352559 -2.7244811
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.12605889161282
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.46482060280108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.94641846377841
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67712874764368
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 6.03995888192645
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.75960318201944
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2802 -2.9871562 -2.7352559 -2.7244811
|
|
2803 -2.9871562 -2.7352559 -2.6823193
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.94641846377841
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.67712874764368
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72890197554714
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0604893166903
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.73698945561535
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.07722431014809
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2803 -2.9871562 -2.7352559 -2.6823193
|
|
2804 -2.9871562 -2.7352559 -2.7313159
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72890197554714
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.0604893166903
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.67711982884829
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46412369337345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.71516447225039
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.52710440483356
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2804 -2.9871562 -2.7352559 -2.7313159
|
|
2805 -2.9871562 -2.7352559 -2.6938042
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.67711982884829
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.46412369337345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.92057361244498
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.60940848940775
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 5.01971554397879
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.65980476492807
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2805 -2.9871562 -2.7352559 -2.6938042
|
|
2806 -2.9871562 -2.7352559 -2.6812868
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.92057361244498
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.60940848940775
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 86
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.71264111001922
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37165092147884
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 86 x ${xnew}
|
|
set atom 86 x 2.81154446800186
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 86 y ${ynew}
|
|
set atom 86 y 8.29976930536327
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2806 -2.9871562 -2.7352559 -2.6812868
|
|
2807 -2.9871562 -2.7352559 -2.7039371
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 86 x ${x0}
|
|
set atom 86 x 2.71264111001922
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 86 y ${y0}
|
|
set atom 86 y 8.37165092147884
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.17698586899788
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.70937407368584
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.08188451249153
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.65171871537133
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2807 -2.9871562 -2.7352559 -2.7039371
|
|
2808 -2.9871562 -2.7352559 -2.7247428
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.17698586899788
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.70937407368584
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1299801353476
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75316406461099
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1996854070685
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.67875312539438
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2808 -2.9871562 -2.7352559 -2.7247428
|
|
2809 -2.9871562 -2.7352559 -2.7250791
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1299801353476
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.75316406461099
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54984512486879
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.69442252679001
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.48512354054872
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.6499803261293
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2809 -2.9871562 -2.7352559 -2.7250791
|
|
2810 -2.9871562 -2.7352559 -2.7140352
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54984512486879
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.69442252679001
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 41
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7038741310291
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.65389419360293
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 41 x ${xnew}
|
|
set atom 41 x 10.6870362599544
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 41 y ${ynew}
|
|
set atom 41 y 3.66455660624636
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2810 -2.9871562 -2.7352559 -2.7140352
|
|
2811 -2.9871562 -2.7352559 -2.7346401
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 41 x ${x0}
|
|
set atom 41 x 10.7038741310291
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 41 y ${y0}
|
|
set atom 41 y 3.65389419360293
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.42402232089902
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68856803937089
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.50663917461301
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.6222579674257
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2811 -2.9871562 -2.7352559 -2.7346401
|
|
2812 -2.9871562 -2.7352559 -2.6799913
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.42402232089902
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.68856803937089
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.0386260298793
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.4339986554533
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2812 -2.9871562 -2.7352559 -2.6799913
|
|
2813 -2.9871562 -2.7352559 -2.7215537
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 0.0660421609878728
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.30087215032839
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2813 -2.9871562 -2.7352559 -2.7215537
|
|
2814 -2.9871562 -2.7352559 -2.7146773
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.0613916098962
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.54508387581339
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 7.98766930698253
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.63608115450373
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2814 -2.9871562 -2.7352559 -2.7146773
|
|
2815 -2.9871562 -2.7352559 -2.6847716
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.0613916098962
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.54508387581339
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.01815503238536
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.72729808064798
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.06178798078395
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.74185490580896
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2815 -2.9871562 -2.7352559 -2.6847716
|
|
2816 -2.9871562 -2.7352559 -2.7346192
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.73461922654459
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 473
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.06178798078395
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.74185490580896
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.02489237188197
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.70884422036508
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2816 -2.9871562 -2.7346192 -2.7346192
|
|
2817 -2.9871562 -2.7346192 -2.7313252
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2496.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.06178798078395
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.74185490580896
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59829139590045
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77385951253275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.68548083185931
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.82375657531122
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2817 -2.9871562 -2.7346192 -2.7313252
|
|
2818 -2.9871562 -2.7346192 -2.719074
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.59829139590045
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.77385951253275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.53527552921544
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71127284331453
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.59062093336354
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.67420799298418
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2818 -2.9871562 -2.7346192 -2.719074
|
|
2819 -2.9871562 -2.7346192 -2.7164654
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.53527552921544
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.71127284331453
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.18588270902197
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 0.037761545181284
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2819 -2.9871562 -2.7346192 -2.7164654
|
|
2820 -2.9871562 -2.7346192 -2.7305204
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.2013416862444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.98039417645997
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.10281997680226
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.95739068172044
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2820 -2.9871562 -2.7346192 -2.7305204
|
|
2821 -2.9871562 -2.7346192 -2.6993644
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.2013416862444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.98039417645997
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.26825663804569
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.65152992768419
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2821 -2.9871562 -2.7346192 -2.6993644
|
|
2822 -2.9871562 -2.7346192 -2.7123427
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2496.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.04742242375061
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46128811375131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 7.09703001061127
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.49502869383325
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2822 -2.9871562 -2.7346192 -2.7123427
|
|
2823 -2.9871562 -2.7346192 -2.7211091
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 74 x ${x0}
|
|
set atom 74 x 7.04742242375061
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 74 y ${y0}
|
|
set atom 74 y 6.46128811375131
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.92057361244498
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.60940848940775
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.83780635237036
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.52375934475824
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2823 -2.9871562 -2.7346192 -2.7211091
|
|
2824 -2.9871562 -2.7346192 -2.6808256
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.92057361244498
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.60940848940775
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.654104717174436
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49111358658304
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.68080179254141
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.46343442932596
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2824 -2.9871562 -2.7346192 -2.6808256
|
|
2825 -2.9871562 -2.7346192 -2.7215052
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.654104717174436
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.49111358658304
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.0613916098962
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.54508387581339
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.10630074142315
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.60853179232111
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2825 -2.9871562 -2.7346192 -2.7215052
|
|
2826 -2.9871562 -2.7346192 -2.7317584
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.0613916098962
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.54508387581339
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72890197554714
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0604893166903
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.8149127415765
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.08133778165612
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2826 -2.9871562 -2.7346192 -2.7317584
|
|
2827 -2.9871562 -2.7346192 -2.7060666
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72890197554714
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.0604893166903
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 82
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.480583484569456
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38369611419733
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 82 x ${xnew}
|
|
set atom 82 x 0.537129850784208
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 82 y ${ynew}
|
|
set atom 82 y 8.37846516288812
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2827 -2.9871562 -2.7346192 -2.7060666
|
|
2828 -2.9871562 -2.7346192 -2.7350283
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.7350282884753
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 474
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.39948711791899
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.51152824108797
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2828 -2.9871562 -2.7350283 -2.7350283
|
|
2829 -2.9871562 -2.7350283 -2.7282
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 95
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.50331240732442
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.44483136263156
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 95 x ${xnew}
|
|
set atom 95 x 7.40449626285802
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 95 y ${ynew}
|
|
set atom 95 y 7.43731093731189
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2829 -2.9871562 -2.7350283 -2.7282
|
|
2830 -2.9871562 -2.7350283 -2.707295
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 95 x ${x0}
|
|
set atom 95 x 7.50331240732442
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 95 y ${y0}
|
|
set atom 95 y 7.44483136263156
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.46293288032141
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.869073136556472
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2830 -2.9871562 -2.7350283 -2.707295
|
|
2831 -2.9871562 -2.7350283 -2.7324608
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.27537042538034
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.5052621597548
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2831 -2.9871562 -2.7350283 -2.7324608
|
|
2832 -2.9871562 -2.7350283 -2.709815
|
|
Loop time of 3.69549e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.23979663292276
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.5713402385016
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.88060106316253
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.960105260122139
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.89575364866897
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.996047552335579
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2832 -2.9871562 -2.7350283 -2.709815
|
|
2833 -2.9871562 -2.7350283 -2.7303977
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.88060106316253
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.960105260122139
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57288145302412
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68945432467593
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.58383195875761
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.69770476384295
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2833 -2.9871562 -2.7350283 -2.7303977
|
|
2834 -2.9871562 -2.7350283 -2.7369839
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.73698390052081
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 475
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 64
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.68984863638659
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46641751066677
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 64 x ${xnew}
|
|
set atom 64 x 1.610764287708
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 64 y ${ynew}
|
|
set atom 64 y 6.56570050255291
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2834 -2.9871562 -2.7369839 -2.7369839
|
|
2835 -2.9871562 -2.7369839 -2.7116293
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 64 x ${x0}
|
|
set atom 64 x 1.68984863638659
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 64 y ${y0}
|
|
set atom 64 y 6.46641751066677
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 50
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.92057361244498
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.60940848940775
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 50 x ${xnew}
|
|
set atom 50 x 4.90417986749945
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 50 y ${ynew}
|
|
set atom 50 y 4.54816781634256
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2835 -2.9871562 -2.7369839 -2.7116293
|
|
2836 -2.9871562 -2.7369839 -2.7205293
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 50 x ${x0}
|
|
set atom 50 x 4.92057361244498
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 50 y ${y0}
|
|
set atom 50 y 4.60940848940775
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.67711982884829
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46412369337345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.77481959023898
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.4096861990955
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2836 -2.9871562 -2.7369839 -2.7205293
|
|
2837 -2.9871562 -2.7369839 -2.6814752
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.67711982884829
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.46412369337345
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.16185431241552
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 0.117824912071238
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2837 -2.9871562 -2.7369839 -2.6814752
|
|
2838 -2.9871562 -2.7369839 -2.695527
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 70
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.89040735601722
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.45623155371179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 70 x ${xnew}
|
|
set atom 70 x 4.94040522217094
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 70 y ${ynew}
|
|
set atom 70 y 6.48322245613565
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2838 -2.9871562 -2.7369839 -2.695527
|
|
2839 -2.9871562 -2.7369839 -2.730715
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 70 x ${x0}
|
|
set atom 70 x 4.89040735601722
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 70 y ${y0}
|
|
set atom 70 y 6.45623155371179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 8
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.72890197554714
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.0604893166903
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 8 x ${xnew}
|
|
set atom 8 x 3.78174237528927
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 8 y ${ynew}
|
|
set atom 8 y 1.05088165591988
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2839 -2.9871562 -2.7369839 -2.730715
|
|
2840 -2.9871562 -2.7369839 -2.7308492
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 8 x ${x0}
|
|
set atom 8 x 3.72890197554714
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 8 y ${y0}
|
|
set atom 8 y 1.0604893166903
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.40679665882798
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.45198582356173
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2840 -2.9871562 -2.7369839 -2.7308492
|
|
2841 -2.9871562 -2.7369839 -2.7162429
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2036228899023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.57710585946008
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.1387429002783
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.62850686663553
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2841 -2.9871562 -2.7369839 -2.7162429
|
|
2842 -2.9871562 -2.7369839 -2.7255773
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.2036228899023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.57710585946008
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 19
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.57771970509168
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0528771042823788
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 19 x ${xnew}
|
|
set atom 19 x 9.54838641165372
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 19 y ${ynew}
|
|
set atom 19 y 0.0355846643447872
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2842 -2.9871562 -2.7369839 -2.7255773
|
|
2843 -2.9871562 -2.7369839 -2.7337954
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 19 x ${x0}
|
|
set atom 19 x 9.57771970509168
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 19 y ${y0}
|
|
set atom 19 y 0.0528771042823788
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 51
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.42402232089902
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.68856803937089
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 51 x ${xnew}
|
|
set atom 51 x 5.50094499984647
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 51 y ${ynew}
|
|
set atom 51 y 3.70379789633882
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2843 -2.9871562 -2.7369839 -2.7337954
|
|
2844 -2.9871562 -2.7369839 -2.7217469
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 51 x ${x0}
|
|
set atom 51 x 5.42402232089902
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 51 y ${y0}
|
|
set atom 51 y 3.68856803937089
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.29802477120916
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57190024798112
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.29679337501089
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.53923573439317
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2844 -2.9871562 -2.7369839 -2.7217469
|
|
2845 -2.9871562 -2.7369839 -2.7341621
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.29802477120916
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.57190024798112
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.00678724327727
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66030267828866
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 6.91450741568251
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.57411599511071
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2845 -2.9871562 -2.7369839 -2.7341621
|
|
2846 -2.9871562 -2.7369839 -2.6721286
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.00678724327727
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.66030267828866
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78350791255122
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3979895225912
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.86914359847194
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.33906223691996
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2846 -2.9871562 -2.7369839 -2.6721286
|
|
2847 -2.9871562 -2.7369839 -2.7131516
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78350791255122
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.3979895225912
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.26241013447152
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.80661555907792
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2847 -2.9871562 -2.7369839 -2.7131516
|
|
2848 -2.9871562 -2.7369839 -2.7004526
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 47
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.24420675992527
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73567457957399
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 47 x ${xnew}
|
|
set atom 47 x 3.25998548030415
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 47 y ${ynew}
|
|
set atom 47 y 3.65852319760454
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2848 -2.9871562 -2.7369839 -2.7004526
|
|
2849 -2.9871562 -2.7369839 -2.7190751
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 47 x ${x0}
|
|
set atom 47 x 3.24420675992527
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 47 y ${y0}
|
|
set atom 47 y 3.73567457957399
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.92915312011233
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.29872080005702
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2849 -2.9871562 -2.7369839 -2.7190751
|
|
2850 -2.9871562 -2.7369839 -2.7308957
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.30746670165922
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y -0.0753229856491114
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2850 -2.9871562 -2.7369839 -2.7308957
|
|
2851 -2.9871562 -2.7369839 -2.7212526
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.64269758343478
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.72210311049386
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2851 -2.9871562 -2.7369839 -2.7212526
|
|
2852 -2.9871562 -2.7369839 -2.7334065
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.67711982884829
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46412369337345
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.63672733464663
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.39708643284107
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2852 -2.9871562 -2.7369839 -2.7334065
|
|
2853 -2.9871562 -2.7369839 -2.7401168
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.74011682652662
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 476
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.77466896096354
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.64943774098322
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2853 -2.9871562 -2.7401168 -2.7401168
|
|
2854 -2.9871562 -2.7401168 -2.736625
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.56200896659319
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2929022978577
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.46673603215639
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.29884129274219
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2854 -2.9871562 -2.7401168 -2.736625
|
|
2855 -2.9871562 -2.7401168 -2.7276947
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.56200896659319
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.2929022978577
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 4
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.6009168970563
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.937610264528124
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 4 x ${xnew}
|
|
set atom 4 x 1.56662630915423
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 4 y ${ynew}
|
|
set atom 4 y 0.974897797811358
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2855 -2.9871562 -2.7401168 -2.7276947
|
|
2856 -2.9871562 -2.7401168 -2.7323997
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 4 x ${x0}
|
|
set atom 4 x 1.6009168970563
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 4 y ${y0}
|
|
set atom 4 y 0.937610264528124
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.92274221459076
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.88717529746392
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2856 -2.9871562 -2.7401168 -2.7323997
|
|
2857 -2.9871562 -2.7401168 -2.7211837
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.56200896659319
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2929022978577
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.51028349557344
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.24977608430713
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2857 -2.9871562 -2.7401168 -2.7211837
|
|
2858 -2.9871562 -2.7401168 -2.7380442
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.56200896659319
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.2929022978577
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.01552354374572
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.46766078390178
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2858 -2.9871562 -2.7401168 -2.7380442
|
|
2859 -2.9871562 -2.7401168 -2.7220239
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.65179307659102
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85066882344583
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.6060112257762
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.81676659556726
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2859 -2.9871562 -2.7401168 -2.7220239
|
|
2860 -2.9871562 -2.7401168 -2.733221
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.65179307659102
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85066882344583
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.29802477120916
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57190024798112
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.37616592406789
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.49137874787049
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2860 -2.9871562 -2.7401168 -2.733221
|
|
2861 -2.9871562 -2.7401168 -2.705455
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.29802477120916
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.57190024798112
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 7
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.22492432355444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.0240613460540867
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 7 x ${xnew}
|
|
set atom 7 x 3.26789675712149
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 7 y ${ynew}
|
|
set atom 7 y 0.0533625006675816
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2861 -2.9871562 -2.7401168 -2.705455
|
|
2862 -2.9871562 -2.7401168 -2.7349808
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 7 x ${x0}
|
|
set atom 7 x 3.22492432355444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 7 y ${y0}
|
|
set atom 7 y 0.0240613460540867
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 12
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.84254707057468
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.912364717233509
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 12 x ${xnew}
|
|
set atom 12 x 5.93246039111606
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 12 y ${ynew}
|
|
set atom 12 y 0.894930155980915
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2862 -2.9871562 -2.7401168 -2.7349808
|
|
2863 -2.9871562 -2.7401168 -2.7116075
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 12 x ${x0}
|
|
set atom 12 x 5.84254707057468
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 12 y ${y0}
|
|
set atom 12 y 0.912364717233509
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 61
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.7244650800877
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.51692237799363
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 61 x ${xnew}
|
|
set atom 61 x 10.7227787812405
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 61 y ${ynew}
|
|
set atom 61 y 5.47880016510682
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2863 -2.9871562 -2.7401168 -2.7116075
|
|
2864 -2.9871562 -2.7401168 -2.7364812
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 61 x ${x0}
|
|
set atom 61 x 10.7244650800877
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 61 y ${y0}
|
|
set atom 61 y 5.51692237799363
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.72922425150652
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.44964396871623
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2864 -2.9871562 -2.7401168 -2.7364812
|
|
2865 -2.9871562 -2.7401168 -2.6957987
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.09178573210888
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57776011173921
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 1.16747178157024
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.59250082915025
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2865 -2.9871562 -2.7401168 -2.6957987
|
|
2866 -2.9871562 -2.7401168 -2.7317774
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 1.09178573210888
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.57776011173921
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.5878455599004
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.28117802846759
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.619244964903
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.30595166194766
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2866 -2.9871562 -2.7401168 -2.7317774
|
|
2867 -2.9871562 -2.7401168 -2.7460178
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.74601780987061
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 477
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78350791255122
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3979895225912
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.85208652535563
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.46978365100917
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2867 -2.9871562 -2.7460178 -2.7460178
|
|
2868 -2.9871562 -2.7460178 -2.6987517
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78350791255122
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.3979895225912
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 88
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78350791255122
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.3979895225912
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 88 x ${xnew}
|
|
set atom 88 x 3.87894938508159
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 88 y ${ynew}
|
|
set atom 88 y 8.38299249328669
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2868 -2.9871562 -2.7460178 -2.6987517
|
|
2869 -2.9871562 -2.7460178 -2.7121404
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 88 x ${x0}
|
|
set atom 88 x 3.78350791255122
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 88 y ${y0}
|
|
set atom 88 y 8.3979895225912
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.53527552921544
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71127284331453
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.57565765220891
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.77771908803117
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2869 -2.9871562 -2.7460178 -2.7121404
|
|
2870 -2.9871562 -2.7460178 -2.7351062
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.53527552921544
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.71127284331453
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 37
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.51648090043489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.84042694947785
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 37 x ${xnew}
|
|
set atom 37 x 8.50988233247224
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 37 y ${ynew}
|
|
set atom 37 y 1.9197782315976
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2870 -2.9871562 -2.7460178 -2.7351062
|
|
2871 -2.9871562 -2.7460178 -2.7173325
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 37 x ${x0}
|
|
set atom 37 x 8.51648090043489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 37 y ${y0}
|
|
set atom 37 y 1.84042694947785
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.92034897763721
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.80042437287667
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.8285017486333
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.83328481885293
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2871 -2.9871562 -2.7460178 -2.7173325
|
|
2872 -2.9871562 -2.7460178 -2.7191916
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.92034897763721
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.80042437287667
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.75732945719845
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.76425763341287
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2872 -2.9871562 -2.7460178 -2.7191916
|
|
2873 -2.9871562 -2.7460178 -2.7194484
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.88060106316253
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.960105260122139
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.83639247694656
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.92730747054847
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2873 -2.9871562 -2.7460178 -2.7194484
|
|
2874 -2.9871562 -2.7460178 -2.73703
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.88060106316253
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.960105260122139
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37311956961365
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73546738190782
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.33536183912964
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.65623250765932
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2874 -2.9871562 -2.7460178 -2.73703
|
|
2875 -2.9871562 -2.7460178 -2.7230851
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.37311956961365
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.73546738190782
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.0514173328767
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32951669611032
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.10657473205425
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.34698636449869
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2875 -2.9871562 -2.7460178 -2.7230851
|
|
2876 -2.9871562 -2.7460178 -2.7383096
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.0514173328767
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.32951669611032
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 59
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.58383195875761
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.69770476384295
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 59 x ${xnew}
|
|
set atom 59 x 9.52548602102873
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 59 y ${ynew}
|
|
set atom 59 y 3.73298260731829
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2876 -2.9871562 -2.7460178 -2.7383096
|
|
2877 -2.9871562 -2.7460178 -2.7299668
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 59 x ${x0}
|
|
set atom 59 x 9.58383195875761
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 59 y ${y0}
|
|
set atom 59 y 3.69770476384295
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 58
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.17698586899788
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.70937407368584
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 58 x ${xnew}
|
|
set atom 58 x 9.2417974324897
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 58 y ${ynew}
|
|
set atom 58 y 4.69672087782784
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2877 -2.9871562 -2.7460178 -2.7299668
|
|
2878 -2.9871562 -2.7460178 -2.72773
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 58 x ${x0}
|
|
set atom 58 x 9.17698586899788
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 58 y ${y0}
|
|
set atom 58 y 4.70937407368584
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 77
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.60149228730623
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.64612317030626
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 77 x ${xnew}
|
|
set atom 77 x 8.57114582219545
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 77 y ${ynew}
|
|
set atom 77 y 5.58310202305513
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2878 -2.9871562 -2.7460178 -2.72773
|
|
2879 -2.9871562 -2.7460178 -2.7450882
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.74508824593695
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 478
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.75945490796997
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47566335932247
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.70507153470947
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.43717952505581
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2879 -2.9871562 -2.7450882 -2.7450882
|
|
2880 -2.9871562 -2.7450882 -2.7292223
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.75945490796997
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.47566335932247
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1918648365994
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31194528259334
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1914764288922
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.26480926193294
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2880 -2.9871562 -2.7450882 -2.7292223
|
|
2881 -2.9871562 -2.7450882 -2.7371463
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1918648365994
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.31194528259334
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 35
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.41105691034568
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86285059831208
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 35 x ${xnew}
|
|
set atom 35 x 7.34556621153129
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 35 y ${ynew}
|
|
set atom 35 y 1.93229205987519
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2881 -2.9871562 -2.7450882 -2.7371463
|
|
2882 -2.9871562 -2.7450882 -2.7182457
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 35 x ${x0}
|
|
set atom 35 x 7.41105691034568
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 35 y ${y0}
|
|
set atom 35 y 1.86285059831208
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31596373716261
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83819601914949
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.36107815900709
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.82045663974351
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2882 -2.9871562 -2.7450882 -2.7182457
|
|
2883 -2.9871562 -2.7450882 -2.7391164
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31596373716261
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.83819601914949
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 60
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.2036228899023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.57710585946008
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 60 x ${xnew}
|
|
set atom 60 x 10.2488846186659
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 60 y ${ynew}
|
|
set atom 60 y 4.49544091576501
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2883 -2.9871562 -2.7450882 -2.7391164
|
|
2884 -2.9871562 -2.7450882 -2.7150861
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 60 x ${x0}
|
|
set atom 60 x 10.2036228899023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 60 y ${y0}
|
|
set atom 60 y 4.57710585946008
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 0.0871964335441777
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.46553445186877
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2884 -2.9871562 -2.7450882 -2.7150861
|
|
2885 -2.9871562 -2.7450882 -2.7389102
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.654104717174436
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49111358658304
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.647362239757444
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.49172300831308
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2885 -2.9871562 -2.7450882 -2.7389102
|
|
2886 -2.9871562 -2.7450882 -2.7463865
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.74638648884633
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 479
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 100
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1918648365994
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.31194528259334
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 100 x ${xnew}
|
|
set atom 100 x 10.1316761855145
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 100 y ${ynew}
|
|
set atom 100 y 8.39167008318004
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2886 -2.9871562 -2.7463865 -2.7463865
|
|
2887 -2.9871562 -2.7463865 -2.7428415
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 100 x ${x0}
|
|
set atom 100 x 10.1918648365994
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 100 y ${y0}
|
|
set atom 100 y 8.31194528259334
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31596373716261
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83819601914949
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.28429228464033
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.78084020993776
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2887 -2.9871562 -2.7463865 -2.7428415
|
|
2888 -2.9871562 -2.7463865 -2.7349875
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31596373716261
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.83819601914949
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.53527552921544
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71127284331453
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.57544324238072
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.68846340937746
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2888 -2.9871562 -2.7463865 -2.7349875
|
|
2889 -2.9871562 -2.7463865 -2.7365256
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.53527552921544
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.71127284331453
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.37924490053864
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.38926897373461
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2889 -2.9871562 -2.7463865 -2.7365256
|
|
2890 -2.9871562 -2.7463865 -2.7376317
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.13902074734077
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.29444277990191
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.18382800260887
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.23138658511965
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2890 -2.9871562 -2.7463865 -2.7376317
|
|
2891 -2.9871562 -2.7463865 -2.7330712
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.13902074734077
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 9.29444277990191
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.27178276856155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00600513219834582
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.20846890289993
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y -0.0873478889465211
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2891 -2.9871562 -2.7463865 -2.7330712
|
|
2892 -2.9871562 -2.7463865 -2.6922293
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 9 x ${x0}
|
|
set atom 9 x 4.27178276856155
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 9 y ${y0}
|
|
set atom 9 y 0.00600513219834582
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.58529851317187
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.70976494902536
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2892 -2.9871562 -2.7463865 -2.6922293
|
|
2893 -2.9871562 -2.7463865 -2.7416324
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.02897904236965
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.27259716499179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.991186252433584
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.23895915258258
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2893 -2.9871562 -2.7463865 -2.7416324
|
|
2894 -2.9871562 -2.7463865 -2.734163
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 3 x ${x0}
|
|
set atom 3 x 1.02897904236965
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 3 y ${y0}
|
|
set atom 3 y 9.27259716499179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.23979663292276
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.5713402385016
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.16303541103708
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.55003341381746
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2894 -2.9871562 -2.7463865 -2.734163
|
|
2895 -2.9871562 -2.7463865 -2.7477109
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.74771086926314
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 480
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.65179307659102
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85066882344583
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.58917147119475
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.86258337470392
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2895 -2.9871562 -2.7477109 -2.7477109
|
|
2896 -2.9871562 -2.7477109 -2.7342558
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.65179307659102
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85066882344583
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 34
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.98549635687515
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.82734158011773
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 34 x ${xnew}
|
|
set atom 34 x 6.95474745312378
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 34 y ${ynew}
|
|
set atom 34 y 2.88480740758279
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2896 -2.9871562 -2.7477109 -2.7342558
|
|
2897 -2.9871562 -2.7477109 -2.7356341
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 34 x ${x0}
|
|
set atom 34 x 6.98549635687515
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 34 y ${y0}
|
|
set atom 34 y 2.82734158011773
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 7.99898086189128
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 1.02304260324272
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2897 -2.9871562 -2.7477109 -2.7356341
|
|
2898 -2.9871562 -2.7477109 -2.7211955
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 94
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.99553199091598
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.37164120592174
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 94 x ${xnew}
|
|
set atom 94 x 7.08363352099105
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 94 y ${ynew}
|
|
set atom 94 y 8.44633307375011
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2898 -2.9871562 -2.7477109 -2.7211955
|
|
2899 -2.9871562 -2.7477109 -2.7106872
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 94 x ${x0}
|
|
set atom 94 x 6.99553199091598
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 94 y ${y0}
|
|
set atom 94 y 8.37164120592174
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 11
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31181888976957
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00601137876510371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 11 x ${xnew}
|
|
set atom 11 x 5.38708724180128
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 11 y ${ynew}
|
|
set atom 11 y 0.0852705717086767
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2899 -2.9871562 -2.7477109 -2.7106872
|
|
2900 -2.9871562 -2.7477109 -2.7150233
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 11 x ${x0}
|
|
set atom 11 x 5.31181888976957
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 11 y ${y0}
|
|
set atom 11 y 0.00601137876510371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 56
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.10495061277249
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66507560366557
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 56 x ${xnew}
|
|
set atom 56 x 8.11024232505658
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 56 y ${ynew}
|
|
set atom 56 y 4.63128328675197
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2900 -2.9871562 -2.7477109 -2.7150233
|
|
2901 -2.9871562 -2.7477109 -2.7477588
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2496.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.74775879703239
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 481
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.2088931449196
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.9405924715764
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2901 -2.9871562 -2.7477588 -2.7477588
|
|
2902 -2.9871562 -2.7477588 -2.7360019
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.2013416862444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.98039417645997
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.29144809007207
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.93175527236527
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2902 -2.9871562 -2.7477588 -2.7360019
|
|
2903 -2.9871562 -2.7477588 -2.724217
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.2013416862444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.98039417645997
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 48
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.80759401837473
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.6440585290806
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 48 x ${xnew}
|
|
set atom 48 x 3.75519778052454
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 48 y ${ynew}
|
|
set atom 48 y 4.67849964255258
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2903 -2.9871562 -2.7477588 -2.724217
|
|
2904 -2.9871562 -2.7477588 -2.7357003
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 48 x ${x0}
|
|
set atom 48 x 3.80759401837473
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 48 y ${y0}
|
|
set atom 48 y 4.6440585290806
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 76
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.0613916098962
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.54508387581339
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 76 x ${xnew}
|
|
set atom 76 x 8.02383785842754
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 76 y ${ynew}
|
|
set atom 76 y 6.55223035351267
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2904 -2.9871562 -2.7477588 -2.7357003
|
|
2905 -2.9871562 -2.7477588 -2.7386892
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 76 x ${x0}
|
|
set atom 76 x 8.0613916098962
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 76 y ${y0}
|
|
set atom 76 y 6.54508387581339
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.46380938370438
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.52789572422702
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2905 -2.9871562 -2.7477588 -2.7386892
|
|
2906 -2.9871562 -2.7477588 -2.7178369
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2494.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.15111655909569
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52915453449718
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.22650869805367
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.45403439537517
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2906 -2.9871562 -2.7477588 -2.7178369
|
|
2907 -2.9871562 -2.7477588 -2.7031758
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.15111655909569
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.52915453449718
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54984512486879
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.69442252679001
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.45482155242387
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.66252357525955
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2907 -2.9871562 -2.7477588 -2.7031758
|
|
2908 -2.9871562 -2.7477588 -2.6961529
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 57 x ${x0}
|
|
set atom 57 x 8.54984512486879
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 57 y ${y0}
|
|
set atom 57 y 3.69442252679001
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 65
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16303541103708
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.55003341381746
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 65 x ${xnew}
|
|
set atom 65 x 2.06573429743158
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 65 y ${ynew}
|
|
set atom 65 y 5.53099694197374
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2908 -2.9871562 -2.7477588 -2.6961529
|
|
2909 -2.9871562 -2.7477588 -2.7131946
|
|
Loop time of 7.79629e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 65 x ${x0}
|
|
set atom 65 x 2.16303541103708
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 65 y ${y0}
|
|
set atom 65 y 5.55003341381746
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.65179307659102
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85066882344583
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.69691460330916
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.82776889773706
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2909 -2.9871562 -2.7477588 -2.7131946
|
|
2910 -2.9871562 -2.7477588 -2.7439953
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.65179307659102
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85066882344583
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.26613374709645
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43164389457965
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.21757472514668
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.34494263258243
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2910 -2.9871562 -2.7477588 -2.7439953
|
|
2911 -2.9871562 -2.7477588 -2.7300846
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.26613374709645
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.43164389457965
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.77867908993847
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.94992699595788
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2911 -2.9871562 -2.7477588 -2.7300846
|
|
2912 -2.9871562 -2.7477588 -2.7193088
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.81670362273342
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.85977786752084
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.94641846377841
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67712874764368
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 5.88042734820834
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.60404485815927
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2912 -2.9871562 -2.7477588 -2.7193088
|
|
2913 -2.9871562 -2.7477588 -2.7276799
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.94641846377841
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.67712874764368
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.8275111011613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.48541394011011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.7746969393838
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.40185358063211
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2913 -2.9871562 -2.7477588 -2.7276799
|
|
2914 -2.9871562 -2.7477588 -2.7232888
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.8275111011613
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.48541394011011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.12605889161282
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46482060280108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.04262695630246
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.55422830906176
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2914 -2.9871562 -2.7477588 -2.7232888
|
|
2915 -2.9871562 -2.7477588 -2.717943
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.12605889161282
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.46482060280108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1299801353476
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75316406461099
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.1912590507529
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.70935668917993
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2915 -2.9871562 -2.7477588 -2.717943
|
|
2916 -2.9871562 -2.7477588 -2.7457745
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1299801353476
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.75316406461099
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 38
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.09958864171057
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75573046180108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 38 x ${xnew}
|
|
set atom 38 x 9.07846724707632
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 38 y ${ynew}
|
|
set atom 38 y 2.81085488768914
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2916 -2.9871562 -2.7477588 -2.7457745
|
|
2917 -2.9871562 -2.7477588 -2.7416625
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 38 x ${x0}
|
|
set atom 38 x 9.09958864171057
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 38 y ${y0}
|
|
set atom 38 y 2.75573046180108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31596373716261
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83819601914949
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.2603498140898
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.89800306937761
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2917 -2.9871562 -2.7477588 -2.7416625
|
|
2918 -2.9871562 -2.7477588 -2.724668
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31596373716261
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.83819601914949
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 80
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.29028950968
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46599212423793
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 80 x ${xnew}
|
|
set atom 80 x 10.2153160575888
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 80 y ${ynew}
|
|
set atom 80 y 6.55612825886241
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2918 -2.9871562 -2.7477588 -2.724668
|
|
2919 -2.9871562 -2.7477588 -2.7256837
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 80 x ${x0}
|
|
set atom 80 x 10.29028950968
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 80 y ${y0}
|
|
set atom 80 y 6.46599212423793
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.60919670939226
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.7568897878544
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2919 -2.9871562 -2.7477588 -2.7256837
|
|
2920 -2.9871562 -2.7477588 -2.7174376
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 99
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.7112571763861
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38156818475986
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 99 x ${xnew}
|
|
set atom 99 x 9.77421498774169
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 99 y ${ynew}
|
|
set atom 99 y 7.4674665483501
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2920 -2.9871562 -2.7477588 -2.7174376
|
|
2921 -2.9871562 -2.7477588 -2.7164332
|
|
Loop time of 3.57628e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 99 x ${x0}
|
|
set atom 99 x 9.7112571763861
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 99 y ${y0}
|
|
set atom 99 y 7.38156818475986
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 83
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.12605889161282
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.46482060280108
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 83 x ${xnew}
|
|
set atom 83 x 1.2091362746542
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 83 y ${ynew}
|
|
set atom 83 y 7.46544181432986
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2921 -2.9871562 -2.7477588 -2.7164332
|
|
2922 -2.9871562 -2.7477588 -2.7256726
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 83 x ${x0}
|
|
set atom 83 x 1.12605889161282
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 83 y ${y0}
|
|
set atom 83 y 7.46482060280108
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 55
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.53527552921544
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.71127284331453
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 55 x ${xnew}
|
|
set atom 55 x 7.47175482351552
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 55 y ${ynew}
|
|
set atom 55 y 3.66475013060701
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2922 -2.9871562 -2.7477588 -2.7256726
|
|
2923 -2.9871562 -2.7477588 -2.7290379
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 55 x ${x0}
|
|
set atom 55 x 7.53527552921544
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 55 y ${y0}
|
|
set atom 55 y 3.71127284331453
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 1
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.619244964903
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.30595166194766
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 1 x ${xnew}
|
|
set atom 1 x 10.6525439341718
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 1 y ${ynew}
|
|
set atom 1 y 9.31428907621234
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2923 -2.9871562 -2.7477588 -2.7290379
|
|
2924 -2.9871562 -2.7477588 -2.750775
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.75077496461446
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 482
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 29
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.26957070906373
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.93462480685777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 29 x ${xnew}
|
|
set atom 29 x 4.21087946970674
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 29 y ${ynew}
|
|
set atom 29 y 1.90441664836473
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2924 -2.9871562 -2.750775 -2.750775
|
|
2925 -2.9871562 -2.750775 -2.7380846
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 29 x ${x0}
|
|
set atom 29 x 4.26957070906373
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 29 y ${y0}
|
|
set atom 29 y 1.93462480685777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.81670362273342
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85977786752084
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.78851652661449
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.84074224206308
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2925 -2.9871562 -2.750775 -2.7380846
|
|
2926 -2.9871562 -2.750775 -2.7527209
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.75272091727002
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 483
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.26613374709645
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43164389457965
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.1811347460703
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.48603480186725
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2926 -2.9871562 -2.7527209 -2.7527209
|
|
2927 -2.9871562 -2.7527209 -2.7357499
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.26613374709645
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.43164389457965
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.00678724327727
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66030267828866
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 7.00183905640288
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.72504966610833
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2927 -2.9871562 -2.7527209 -2.7357499
|
|
2928 -2.9871562 -2.7527209 -2.7375193
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.00678724327727
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.66030267828866
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.98599239308387
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.925951715219346
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 9.04312014300376
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 1.00520852397713
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2928 -2.9871562 -2.7527209 -2.7375193
|
|
2929 -2.9871562 -2.7527209 -2.7387441
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.98599239308387
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.925951715219346
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 87
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.26613374709645
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43164389457965
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 87 x ${xnew}
|
|
set atom 87 x 3.25118179082432
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 87 y ${ynew}
|
|
set atom 87 y 7.52136857834125
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2929 -2.9871562 -2.7527209 -2.7387441
|
|
2930 -2.9871562 -2.7527209 -2.7402144
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 87 x ${x0}
|
|
set atom 87 x 3.26613374709645
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 87 y ${y0}
|
|
set atom 87 y 7.43164389457965
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 25
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.16921079794274
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.86157575032777
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 25 x ${xnew}
|
|
set atom 25 x 2.19794365803109
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 25 y ${ynew}
|
|
set atom 25 y 1.8117689766652
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2930 -2.9871562 -2.7527209 -2.7402144
|
|
2931 -2.9871562 -2.7527209 -2.7443636
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 25 x ${x0}
|
|
set atom 25 x 2.16921079794274
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 25 y ${y0}
|
|
set atom 25 y 1.86157575032777
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 71
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.41745940843489
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.54884942715364
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 71 x ${xnew}
|
|
set atom 71 x 5.38263498941328
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 71 y ${ynew}
|
|
set atom 71 y 5.47153434698778
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2931 -2.9871562 -2.7527209 -2.7443636
|
|
2932 -2.9871562 -2.7527209 -2.7267269
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 71 x ${x0}
|
|
set atom 71 x 5.41745940843489
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 71 y ${y0}
|
|
set atom 71 y 5.54884942715364
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1717276934643
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.945514078843921
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.0902509097119
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 1.00877742360863
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2932 -2.9871562 -2.7527209 -2.7267269
|
|
2933 -2.9871562 -2.7527209 -2.7303785
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.1717276934643
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.945514078843921
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.35099447487909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92307773015564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.31178133009988
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 1.99272128722733
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2933 -2.9871562 -2.7527209 -2.7303785
|
|
2934 -2.9871562 -2.7527209 -2.6848407
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.35099447487909
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 1.92307773015564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 81
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.0322040319442937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38692112293505
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 81 x ${xnew}
|
|
set atom 81 x 0.0255066394806096
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 81 y ${ynew}
|
|
set atom 81 y 7.29598323431277
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2934 -2.9871562 -2.7527209 -2.6848407
|
|
2935 -2.9871562 -2.7527209 -2.7242848
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 81 x ${x0}
|
|
set atom 81 x 0.0322040319442937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 81 y ${y0}
|
|
set atom 81 y 7.38692112293505
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 84
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.63794375538607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.371298693791
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 84 x ${xnew}
|
|
set atom 84 x 1.59730152964373
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 84 y ${ynew}
|
|
set atom 84 y 8.36263846077022
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2935 -2.9871562 -2.7527209 -2.7242848
|
|
2936 -2.9871562 -2.7527209 -2.7497333
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 84 x ${x0}
|
|
set atom 84 x 1.63794375538607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 84 y ${y0}
|
|
set atom 84 y 8.371298693791
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.35099447487909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92307773015564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.32385683774072
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 1.96152996203964
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2936 -2.9871562 -2.7527209 -2.7497333
|
|
2937 -2.9871562 -2.7527209 -2.7242144
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.35099447487909
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 1.92307773015564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 46
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.74000067909193
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67914612645074
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 46 x ${xnew}
|
|
set atom 46 x 2.77856724460554
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 46 y ${ynew}
|
|
set atom 46 y 4.59579542035028
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2937 -2.9871562 -2.7527209 -2.7242144
|
|
2938 -2.9871562 -2.7527209 -2.732258
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 46 x ${x0}
|
|
set atom 46 x 2.74000067909193
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 46 y ${y0}
|
|
set atom 46 y 4.67914612645074
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.50563201784869
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.75688494795724
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2938 -2.9871562 -2.7527209 -2.732258
|
|
2939 -2.9871562 -2.7527209 -2.6958244
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.36143123308087
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41034705963397
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.32306498685742
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.38850168314242
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2939 -2.9871562 -2.7527209 -2.6958244
|
|
2940 -2.9871562 -2.7527209 -2.743933
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.36143123308087
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.41034705963397
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 31
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.31596373716261
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.83819601914949
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 31 x ${xnew}
|
|
set atom 31 x 5.41161779561903
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 31 y ${ynew}
|
|
set atom 31 y 1.75763559720583
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2940 -2.9871562 -2.7527209 -2.743933
|
|
2941 -2.9871562 -2.7527209 -2.7038197
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 31 x ${x0}
|
|
set atom 31 x 5.31596373716261
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 31 y ${y0}
|
|
set atom 31 y 1.83819601914949
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 2
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.525174053111937
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.894475575197066
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 2 x ${xnew}
|
|
set atom 2 x 0.458530326286223
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 2 y ${ynew}
|
|
set atom 2 y 0.958068867433394
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2941 -2.9871562 -2.7527209 -2.7038197
|
|
2942 -2.9871562 -2.7527209 -2.7441151
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 2 x ${x0}
|
|
set atom 2 x 0.525174053111937
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 2 y ${y0}
|
|
set atom 2 y 0.894475575197066
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 39
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.58521930454847
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.81828533790177
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 39 x ${xnew}
|
|
set atom 39 x 9.59200809477445
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 39 y ${ynew}
|
|
set atom 39 y 1.90111651799744
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2942 -2.9871562 -2.7527209 -2.7441151
|
|
2943 -2.9871562 -2.7527209 -2.7367799
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 39 x ${x0}
|
|
set atom 39 x 9.58521930454847
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 39 y ${y0}
|
|
set atom 39 y 1.81828533790177
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 9
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.27178276856155
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.00600513219834582
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 9 x ${xnew}
|
|
set atom 9 x 4.26799798090667
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 9 y ${ynew}
|
|
set atom 9 y 0.0409893155098082
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2943 -2.9871562 -2.7527209 -2.7367799
|
|
2944 -2.9871562 -2.7527209 -2.7532874
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.75328735057519
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 484
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 26
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.65179307659102
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.85066882344583
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 26 x ${xnew}
|
|
set atom 26 x 2.59091410835219
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 26 y ${ynew}
|
|
set atom 26 y 2.89956985684732
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2944 -2.9871562 -2.7532874 -2.7532874
|
|
2945 -2.9871562 -2.7532874 -2.7290834
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 26 x ${x0}
|
|
set atom 26 x 2.65179307659102
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 26 y ${y0}
|
|
set atom 26 y 2.85066882344583
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 40
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1299801353476
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.75316406461099
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 40 x ${xnew}
|
|
set atom 40 x 10.0800767544768
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 40 y ${ynew}
|
|
set atom 40 y 2.7512019273887
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2945 -2.9871562 -2.7532874 -2.7290834
|
|
2946 -2.9871562 -2.7532874 -2.7405972
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 40 x ${x0}
|
|
set atom 40 x 10.1299801353476
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 40 y ${y0}
|
|
set atom 40 y 2.75316406461099
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.8275111011613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.48541394011011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.77694305697566
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.56693319813242
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2946 -2.9871562 -2.7532874 -2.7405972
|
|
2947 -2.9871562 -2.7532874 -2.7333085
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.8275111011613
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.48541394011011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.500509889522458
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.59161240214273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.532693059841062
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.49708325022623
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2947 -2.9871562 -2.7532874 -2.7333085
|
|
2948 -2.9871562 -2.7532874 -2.7324211
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 42 x ${x0}
|
|
set atom 42 x 0.500509889522458
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 42 y ${y0}
|
|
set atom 42 y 4.59161240214273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 20
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 10.1717276934643
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.945514078843921
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 20 x ${xnew}
|
|
set atom 20 x 10.1590479616184
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 20 y ${ynew}
|
|
set atom 20 y 0.990723379361957
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2948 -2.9871562 -2.7532874 -2.7324211
|
|
2949 -2.9871562 -2.7532874 -2.7486006
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 20 x ${x0}
|
|
set atom 20 x 10.1717276934643
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 20 y ${y0}
|
|
set atom 20 y 0.945514078843921
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 52
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.94641846377841
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.67712874764368
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 52 x ${xnew}
|
|
set atom 52 x 6.01490493972293
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 52 y ${ynew}
|
|
set atom 52 y 4.68249245041773
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2949 -2.9871562 -2.7532874 -2.7486006
|
|
2950 -2.9871562 -2.7532874 -2.7433232
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 52 x ${x0}
|
|
set atom 52 x 5.94641846377841
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 52 y ${y0}
|
|
set atom 52 y 4.67712874764368
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.15111655909569
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52915453449718
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.25104720313103
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.55393446222774
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2950 -2.9871562 -2.7532874 -2.7433232
|
|
2951 -2.9871562 -2.7532874 -2.7232783
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.15111655909569
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.52915453449718
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 92
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.87285548408023
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.36937119878825
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 92 x ${xnew}
|
|
set atom 92 x 5.78111954886905
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 92 y ${ynew}
|
|
set atom 92 y 8.35275536693629
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2951 -2.9871562 -2.7532874 -2.7232783
|
|
2952 -2.9871562 -2.7532874 -2.7259218
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 92 x ${x0}
|
|
set atom 92 x 5.87285548408023
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 92 y ${y0}
|
|
set atom 92 y 8.36937119878825
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 3
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.02897904236965
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.27259716499179
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 3 x ${xnew}
|
|
set atom 3 x 0.968074348766135
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 3 y ${ynew}
|
|
set atom 3 y 9.32795874584048
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2952 -2.9871562 -2.7532874 -2.7259218
|
|
2953 -2.9871562 -2.7532874 -2.7397501
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 3 x ${x0}
|
|
set atom 3 x 1.02897904236965
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 3 y ${y0}
|
|
set atom 3 y 9.27259716499179
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.35691284020158
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.47275000755984
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2953 -2.9871562 -2.7532874 -2.7397501
|
|
2954 -2.9871562 -2.7532874 -2.7433342
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 27
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.2013416862444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.98039417645997
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 27 x ${xnew}
|
|
set atom 27 x 3.28021324634114
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 27 y ${ynew}
|
|
set atom 27 y 1.96893048665589
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2954 -2.9871562 -2.7532874 -2.7433342
|
|
2955 -2.9871562 -2.7532874 -2.7385157
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 27 x ${x0}
|
|
set atom 27 x 3.2013416862444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 27 y ${y0}
|
|
set atom 27 y 1.98039417645997
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 68
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.8275111011613
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.48541394011011
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 68 x ${xnew}
|
|
set atom 68 x 3.76331955710536
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 68 y ${ynew}
|
|
set atom 68 y 6.44811980263224
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2955 -2.9871562 -2.7532874 -2.7385157
|
|
2956 -2.9871562 -2.7532874 -2.7411746
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 68 x ${x0}
|
|
set atom 68 x 3.8275111011613
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 68 y ${y0}
|
|
set atom 68 y 6.48541394011011
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 62
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.647362239757444
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.49172300831308
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 62 x ${xnew}
|
|
set atom 62 x 0.622266717353727
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 62 y ${ynew}
|
|
set atom 62 y 6.56202939287653
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2956 -2.9871562 -2.7532874 -2.7411746
|
|
2957 -2.9871562 -2.7532874 -2.7500994
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 62 x ${x0}
|
|
set atom 62 x 0.647362239757444
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 62 y ${y0}
|
|
set atom 62 y 6.49172300831308
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 57
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.54984512486879
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.69442252679001
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 57 x ${xnew}
|
|
set atom 57 x 8.56829549231951
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 57 y ${ynew}
|
|
set atom 57 y 3.67476536793839
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2957 -2.9871562 -2.7532874 -2.7500994
|
|
2958 -2.9871562 -2.7532874 -2.7539438
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.75394382620027
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 485
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 16
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.95025718807079
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.949378951299518
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 16 x ${xnew}
|
|
set atom 16 x 8.01037481426098
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 16 y ${ynew}
|
|
set atom 16 y 0.937795325029224
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2958 -2.9871562 -2.7539438 -2.7539438
|
|
2959 -2.9871562 -2.7539438 -2.7424425
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 16 x ${x0}
|
|
set atom 16 x 7.95025718807079
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 16 y ${y0}
|
|
set atom 16 y 0.949378951299518
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.13902074734077
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.29444277990191
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.15100954214439
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.2236336778435
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2959 -2.9871562 -2.7539438 -2.7424425
|
|
2960 -2.9871562 -2.7539438 -2.7400005
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.13902074734077
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 9.29444277990191
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 91
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.36143123308087
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.41034705963397
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 91 x ${xnew}
|
|
set atom 91 x 5.36507325569058
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 91 y ${ynew}
|
|
set atom 91 y 7.31913150873446
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2960 -2.9871562 -2.7539438 -2.7400005
|
|
2961 -2.9871562 -2.7539438 -2.7391325
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 91 x ${x0}
|
|
set atom 91 x 5.36143123308087
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 91 y ${y0}
|
|
set atom 91 y 7.41034705963397
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 44
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59001860499163
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.68076303357049
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 44 x ${xnew}
|
|
set atom 44 x 1.63138304829378
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 44 y ${ynew}
|
|
set atom 44 y 4.6209767853634
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2961 -2.9871562 -2.7539438 -2.7391325
|
|
2962 -2.9871562 -2.7539438 -2.753053
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 44 x ${x0}
|
|
set atom 44 x 1.59001860499163
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 44 y ${y0}
|
|
set atom 44 y 4.68076303357049
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.88060106316253
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.960105260122139
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.82137906828567
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.934996505487282
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2962 -2.9871562 -2.7539438 -2.753053
|
|
2963 -2.9871562 -2.7539438 -2.7402008
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.88060106316253
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.960105260122139
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.88060106316253
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.960105260122139
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.82064826765701
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 0.953040440786202
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2963 -2.9871562 -2.7539438 -2.7402008
|
|
2964 -2.9871562 -2.7539438 -2.74123
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.88060106316253
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.960105260122139
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 32
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 5.92034897763721
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.80042437287667
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 32 x ${xnew}
|
|
set atom 32 x 5.84993776042453
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 32 y ${ynew}
|
|
set atom 32 y 2.87789943190911
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2964 -2.9871562 -2.7539438 -2.74123
|
|
2965 -2.9871562 -2.7539438 -2.7109534
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2496.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 32 x ${x0}
|
|
set atom 32 x 5.92034897763721
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 32 y ${y0}
|
|
set atom 32 y 2.80042437287667
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 28
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.78851652661449
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.84074224206308
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 28 x ${xnew}
|
|
set atom 28 x 3.84578108111507
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 28 y ${ynew}
|
|
set atom 28 y 2.91428672047952
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2965 -2.9871562 -2.7539438 -2.7109534
|
|
2966 -2.9871562 -2.7539438 -2.7356723
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 28 x ${x0}
|
|
set atom 28 x 3.78851652661449
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 28 y ${y0}
|
|
set atom 28 y 2.84074224206308
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 74
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.04742242375061
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.46128811375131
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 74 x ${xnew}
|
|
set atom 74 x 6.96673145571396
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 74 y ${ynew}
|
|
set atom 74 y 6.3965297056817
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2966 -2.9871562 -2.7539438 -2.7356723
|
|
2967 -2.9871562 -2.7539438 -2.7192316
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 74 x ${x0}
|
|
set atom 74 x 7.04742242375061
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 74 y ${y0}
|
|
set atom 74 y 6.46128811375131
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.66362923859236
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.65359488671022
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.58907666681883
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.62402175610262
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2967 -2.9871562 -2.7539438 -2.7192316
|
|
2968 -2.9871562 -2.7539438 -2.7442611
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.66362923859236
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.65359488671022
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.52148601848851
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57813051884371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.59163548786412
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.53327572291094
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2968 -2.9871562 -2.7539438 -2.7442611
|
|
2969 -2.9871562 -2.7539438 -2.7512734
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.52148601848851
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.57813051884371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 67
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 3.29802477120916
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57190024798112
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 67 x ${xnew}
|
|
set atom 67 x 3.27479552983801
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 67 y ${ynew}
|
|
set atom 67 y 5.48164402191835
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2969 -2.9871562 -2.7539438 -2.7512734
|
|
2970 -2.9871562 -2.7539438 -2.7289203
|
|
Loop time of 4.00543e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
2494.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 67 x ${x0}
|
|
set atom 67 x 3.29802477120916
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 67 y ${y0}
|
|
set atom 67 y 5.57190024798112
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.47742998122294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.76617543263566
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.53793140172083
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.79768858714234
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2970 -2.9871562 -2.7539438 -2.7289203
|
|
2971 -2.9871562 -2.7539438 -2.7361349
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 53 x ${x0}
|
|
set atom 53 x 6.47742998122294
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 53 y ${y0}
|
|
set atom 53 y 3.76617543263566
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.500509889522458
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.59161240214273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.469954164424802
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.53737027996942
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2971 -2.9871562 -2.7539438 -2.7361349
|
|
2972 -2.9871562 -2.7539438 -2.7431142
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 42 x ${x0}
|
|
set atom 42 x 0.500509889522458
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 42 y ${y0}
|
|
set atom 42 y 4.59161240214273
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.06178798078395
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.74185490580896
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.10974392293788
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.8185374734054
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2972 -2.9871562 -2.7539438 -2.7431142
|
|
2973 -2.9871562 -2.7539438 -2.7329769
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.06178798078395
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.74185490580896
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 85
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.18122052589761
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.43532284822726
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 85 x ${xnew}
|
|
set atom 85 x 2.11909139791833
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 85 y ${ynew}
|
|
set atom 85 y 7.41292558040881
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2973 -2.9871562 -2.7539438 -2.7329769
|
|
2974 -2.9871562 -2.7539438 -2.7424018
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 85 x ${x0}
|
|
set atom 85 x 2.18122052589761
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 85 y ${y0}
|
|
set atom 85 y 7.43532284822726
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.56200896659319
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2929022978577
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.49557646670763
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.22478402364582
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2974 -2.9871562 -2.7539438 -2.7424018
|
|
2975 -2.9871562 -2.7539438 -2.7431917
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.56200896659319
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.2929022978577
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 75
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.52148601848851
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57813051884371
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 75 x ${xnew}
|
|
set atom 75 x 7.46393394310246
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 75 y ${ynew}
|
|
set atom 75 y 5.49718704168993
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2975 -2.9871562 -2.7539438 -2.7431917
|
|
2976 -2.9871562 -2.7539438 -2.7220106
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 75 x ${x0}
|
|
set atom 75 x 7.52148601848851
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 75 y ${y0}
|
|
set atom 75 y 5.57813051884371
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 53
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.47742998122294
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.76617543263566
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 53 x ${xnew}
|
|
set atom 53 x 6.44860480546076
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 53 y ${ynew}
|
|
set atom 53 y 3.7287059978975
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2976 -2.9871562 -2.7539438 -2.7220106
|
|
2977 -2.9871562 -2.7539438 -2.75362
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.75362003368566
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 486
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.29407903034898
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.47957183067996
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2977 -2.9871562 -2.75362 -2.75362
|
|
2978 -2.9871562 -2.75362 -2.7305275
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 24
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.59829139590045
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.77385951253275
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 24 x ${xnew}
|
|
set atom 24 x 1.65979388832828
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 24 y ${ynew}
|
|
set atom 24 y 2.72343895408014
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2978 -2.9871562 -2.75362 -2.7305275
|
|
2979 -2.9871562 -2.75362 -2.7393582
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 24 x ${x0}
|
|
set atom 24 x 1.59829139590045
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 24 y ${y0}
|
|
set atom 24 y 2.77385951253275
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 63
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 1.09178573210888
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.57776011173921
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 63 x ${xnew}
|
|
set atom 63 x 1.06548571904354
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 63 y ${ynew}
|
|
set atom 63 y 5.66596307699876
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2979 -2.9871562 -2.75362 -2.7393582
|
|
2980 -2.9871562 -2.75362 -2.7117182
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 63 x ${x0}
|
|
set atom 63 x 1.09178573210888
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 63 y ${y0}
|
|
set atom 63 y 5.57776011173921
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 18
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.98599239308387
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.925951715219346
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 18 x ${xnew}
|
|
set atom 18 x 9.01515912730247
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 18 y ${ynew}
|
|
set atom 18 y 0.887745292890397
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2980 -2.9871562 -2.75362 -2.7117182
|
|
2981 -2.9871562 -2.75362 -2.7510569
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 18 x ${x0}
|
|
set atom 18 x 8.98599239308387
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 18 y ${y0}
|
|
set atom 18 y 0.925951715219346
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 36
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.06178798078395
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 2.74185490580896
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 36 x ${xnew}
|
|
set atom 36 x 8.13581071494914
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 36 y ${ynew}
|
|
set atom 36 y 2.76795037957529
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2981 -2.9871562 -2.75362 -2.7510569
|
|
2982 -2.9871562 -2.75362 -2.7268467
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 36 x ${x0}
|
|
set atom 36 x 8.06178798078395
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 36 y ${y0}
|
|
set atom 36 y 2.74185490580896
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 49
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.37311956961365
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 3.73546738190782
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 49 x ${xnew}
|
|
set atom 49 x 4.39594184239121
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 49 y ${ynew}
|
|
set atom 49 y 3.77885702414644
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2982 -2.9871562 -2.75362 -2.7268467
|
|
2983 -2.9871562 -2.75362 -2.7410922
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 49 x ${x0}
|
|
set atom 49 x 4.37311956961365
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 49 y ${y0}
|
|
set atom 49 y 3.73546738190782
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.66362923859236
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.65359488671022
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.71431942461607
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.60496181194978
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2983 -2.9871562 -2.75362 -2.7410922
|
|
2984 -2.9871562 -2.75362 -2.7550702
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.7550701509038
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 487
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 42
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 0.500509889522458
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.59161240214273
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 42 x ${xnew}
|
|
set atom 42 x 0.546475799480344
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 42 y ${ynew}
|
|
set atom 42 y 4.62186012619897
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2984 -2.9871562 -2.7550702 -2.7550702
|
|
2985 -2.9871562 -2.7550702 -2.7556181
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
variable elast equal $e
|
|
variable elast equal -2.75561814014617
|
|
variable naccept equal ${increment}
|
|
variable naccept equal 488
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.90591750978765
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.4184711090475
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2985 -2.9871562 -2.7556181 -2.7556181
|
|
2986 -2.9871562 -2.7556181 -2.727834
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 14
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.88060106316253
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 0.960105260122139
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 14 x ${xnew}
|
|
set atom 14 x 6.97161685505553
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 14 y ${ynew}
|
|
set atom 14 y 1.03950984071525
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2986 -2.9871562 -2.7556181 -2.727834
|
|
2987 -2.9871562 -2.7556181 -2.7067347
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 14 x ${x0}
|
|
set atom 14 x 6.88060106316253
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 14 y ${y0}
|
|
set atom 14 y 0.960105260122139
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 79
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.71431942461607
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.60496181194978
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 79 x ${xnew}
|
|
set atom 79 x 9.80766351698515
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 79 y ${ynew}
|
|
set atom 79 y 5.58589920942979
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2987 -2.9871562 -2.7556181 -2.7067347
|
|
2988 -2.9871562 -2.7556181 -2.7044395
|
|
Loop time of 7.89165e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 79 x ${x0}
|
|
set atom 79 x 9.71431942461607
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 79 y ${y0}
|
|
set atom 79 y 5.60496181194978
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 5
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.13902074734077
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.29444277990191
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 5 x ${xnew}
|
|
set atom 5 x 2.07677179018363
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 5 y ${ynew}
|
|
set atom 5 y 9.33462863672106
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2988 -2.9871562 -2.7556181 -2.7044395
|
|
2989 -2.9871562 -2.7556181 -2.749715
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 5 x ${x0}
|
|
set atom 5 x 2.13902074734077
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 5 y ${y0}
|
|
set atom 5 y 9.29444277990191
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.00678724327727
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66030267828866
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 6.92047409096404
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.59831593388482
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2989 -2.9871562 -2.7556181 -2.749715
|
|
2990 -2.9871562 -2.7556181 -2.7307015
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.00678724327727
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.66030267828866
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 78
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 9.15111655909569
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.52915453449718
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 78 x ${xnew}
|
|
set atom 78 x 9.161557504721
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 78 y ${ynew}
|
|
set atom 78 y 6.58640019432537
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2990 -2.9871562 -2.7556181 -2.7307015
|
|
2991 -2.9871562 -2.7556181 -2.7277542
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 78 x ${x0}
|
|
set atom 78 x 9.15111655909569
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 78 y ${y0}
|
|
set atom 78 y 6.52915453449718
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 17
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.56200896659319
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 9.2929022978577
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 17 x ${xnew}
|
|
set atom 17 x 8.5818393246216
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 17 y ${ynew}
|
|
set atom 17 y 9.20365908849567
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2991 -2.9871562 -2.7556181 -2.7277542
|
|
2992 -2.9871562 -2.7556181 -2.7369239
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 17 x ${x0}
|
|
set atom 17 x 8.56200896659319
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 17 y ${y0}
|
|
set atom 17 y 9.2929022978577
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 89
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.32252682526322
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.38917808857226
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 89 x ${xnew}
|
|
set atom 89 x 4.23455171663972
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 89 y ${ynew}
|
|
set atom 89 y 7.31205942955279
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2992 -2.9871562 -2.7556181 -2.7369239
|
|
2993 -2.9871562 -2.7556181 -2.6945056
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 89 x ${x0}
|
|
set atom 89 x 4.32252682526322
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 89 y ${y0}
|
|
set atom 89 y 7.38917808857226
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 54
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 7.00678724327727
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 4.66030267828866
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 54 x ${xnew}
|
|
set atom 54 x 6.94060414114638
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 54 y ${ynew}
|
|
set atom 54 y 4.6537990009205
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2993 -2.9871562 -2.7556181 -2.6945056
|
|
2994 -2.9871562 -2.7556181 -2.7427968
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 54 x ${x0}
|
|
set atom 54 x 7.00678724327727
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 54 y ${y0}
|
|
set atom 54 y 4.66030267828866
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 69
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.3687668450615
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 5.52732812111575
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 69 x ${xnew}
|
|
set atom 69 x 4.37359725315781
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 69 y ${ynew}
|
|
set atom 69 y 5.62364107315738
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2994 -2.9871562 -2.7556181 -2.7427968
|
|
2995 -2.9871562 -2.7556181 -2.7389461
|
|
Loop time of 3.50475e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 69 x ${x0}
|
|
set atom 69 x 4.3687668450615
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 69 y ${y0}
|
|
set atom 69 y 5.52732812111575
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 96
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.0514173328767
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.32951669611032
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 96 x ${xnew}
|
|
set atom 96 x 8.01479386686184
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 96 y ${ynew}
|
|
set atom 96 y 8.31813226856286
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2995 -2.9871562 -2.7556181 -2.7389461
|
|
2996 -2.9871562 -2.7556181 -2.7502675
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 96 x ${x0}
|
|
set atom 96 x 8.0514173328767
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 96 y ${y0}
|
|
set atom 96 y 8.32951669611032
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 90
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 4.82160441517171
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 8.38617150701579
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 90 x ${xnew}
|
|
set atom 90 x 4.81215400337514
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 90 y ${ynew}
|
|
set atom 90 y 8.32506048597392
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2996 -2.9871562 -2.7556181 -2.7502675
|
|
2997 -2.9871562 -2.7556181 -2.7546772
|
|
Loop time of 3.48091e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 90 x ${x0}
|
|
set atom 90 x 4.82160441517171
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 90 y ${y0}
|
|
set atom 90 y 8.38617150701579
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 66
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 2.75945490796997
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 6.47566335932247
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 66 x ${xnew}
|
|
set atom 66 x 2.74685431917145
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 66 y ${ynew}
|
|
set atom 66 y 6.4391868664407
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2997 -2.9871562 -2.7556181 -2.7546772
|
|
2998 -2.9871562 -2.7556181 -2.752076
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 66 x ${x0}
|
|
set atom 66 x 2.75945490796997
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 66 y ${y0}
|
|
set atom 66 y 6.47566335932247
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 33
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 6.35099447487909
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 1.92307773015564
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 33 x ${xnew}
|
|
set atom 33 x 6.35649427889902
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 33 y ${ynew}
|
|
set atom 33 y 2.00491696975296
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2998 -2.9871562 -2.7556181 -2.752076
|
|
2999 -2.9871562 -2.7556181 -2.7020375
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 33 x ${x0}
|
|
set atom 33 x 6.35099447487909
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 33 y ${y0}
|
|
set atom 33 y 1.92307773015564
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
variable i equal ${irandom}
|
|
variable i equal 97
|
|
|
|
variable x0 equal ${xi}
|
|
variable x0 equal 8.63672733464663
|
|
variable y0 equal ${yi}
|
|
variable y0 equal 7.39708643284107
|
|
|
|
set atom $i x ${xnew}
|
|
set atom 97 x ${xnew}
|
|
set atom 97 x 8.68326119342272
|
|
1 settings made for x
|
|
set atom $i y ${ynew}
|
|
set atom 97 y ${ynew}
|
|
set atom 97 y 7.36925632086063
|
|
1 settings made for y
|
|
|
|
run 1 pre no post no
|
|
Step v_emin v_elast PotEng
|
|
2999 -2.9871562 -2.7556181 -2.7020375
|
|
3000 -2.9871562 -2.7556181 -2.7365286
|
|
Loop time of 3.60012e-05 on 1 procs for 1 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
if "$e <= ${elast}" then "variable elast equal $e" "variable naccept equal ${increment}" elif "${rn} <= ${boltzfactor}" "variable elast equal $e" "variable naccept equal ${increment}" else "set atom $i x ${x0}" "set atom $i y ${y0}"
|
|
set atom $i x ${x0}
|
|
set atom 97 x ${x0}
|
|
set atom 97 x 8.63672733464663
|
|
1 settings made for x
|
|
set atom $i y ${y0}
|
|
set atom 97 y ${y0}
|
|
set atom 97 y 7.39708643284107
|
|
1 settings made for y
|
|
|
|
next iter
|
|
jump SELF loop
|
|
|
|
# final energy and stats
|
|
|
|
variable nb equal nbuild
|
|
variable nbuild equal ${nb}
|
|
variable nbuild equal 41
|
|
|
|
run 0
|
|
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
|
|
Memory usage per processor = 2.35582 Mbytes
|
|
Step v_emin v_elast PotEng
|
|
3000 -2.9871562 -2.7556181 -2.7556181
|
|
Loop time of 9.53674e-07 on 1 procs for 0 steps with 100 atoms
|
|
|
|
0.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 9.537e-07 | | |100.00
|
|
|
|
Nlocal: 100 ave 100 max 100 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 147 ave 147 max 147 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 1028 ave 1028 max 1028 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 1028
|
|
Ave neighs/atom = 10.28
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
|
|
print "MC stats:"
|
|
MC stats:
|
|
print " starting energy = ${estart}"
|
|
starting energy = 19.8754304552668
|
|
print " final energy = $e"
|
|
final energy = -2.75561814014616
|
|
print " minimum energy of perfect lattice = ${emin}"
|
|
minimum energy of perfect lattice = -2.98715616447945
|
|
print " accepted MC moves = ${naccept}"
|
|
accepted MC moves = 488
|
|
print " neighbor list rebuilds = ${nbuild}"
|
|
neighbor list rebuilds = 41
|
|
Total wall time: 0:00:00
|