forked from lijiext/lammps
5284 lines
211 KiB
Groff
5284 lines
211 KiB
Groff
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LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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# calculate the energy volume curve for InP zincblende
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# define volume range and filename
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variable ndelta equal 100
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variable volatom_min equal 20.0
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variable volatom_max equal 29.0
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variable evsvolfile string evsvol.dat
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# set up cell
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units metal
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boundary p p p
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# setup loop variables for box volume
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variable amin equal ${volatom_min}^(1/3)*2
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variable amin equal 20^(1/3)*2
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variable delta equal (${volatom_max}-${volatom_min})/${ndelta}
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variable delta equal (29-${volatom_min})/${ndelta}
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variable delta equal (29-20)/${ndelta}
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variable delta equal (29-20)/100
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variable scale equal (${delta}/v_volatom+1)^(1/3)
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variable scale equal (0.09/v_volatom+1)^(1/3)
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# set up 8 atom InP zincblende unit cell
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lattice diamond ${amin}
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lattice diamond 5.42883523318981
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Lattice spacing in x,y,z = 5.42884 5.42884 5.42884
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region box prism 0 1 0 1 0 1 0 0 0
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create_box 2 box
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Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2
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Created 8 atoms
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Time spent = 0.00030756 secs
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mass 1 114.76
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mass 2 30.98
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# choose potential
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pair_style vashishta
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pair_coeff * * InP.vashishta In P
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Reading potential file InP.vashishta with DATE: 2015-10-14
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# setup neighbor style
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neighbor 1.0 nsq
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neigh_modify once no every 1 delay 0 check yes
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# setup output
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thermo_style custom step temp pe press vol
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thermo_modify norm no
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variable volatom equal vol/atoms
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variable eatom equal pe/atoms
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print "# Volume [A^3/atom] Energy [eV/atom]" file ${evsvolfile}
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print "# Volume [A^3/atom] Energy [eV/atom]" file evsvol.dat
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# Volume [A^3/atom] Energy [eV/atom]
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# loop over range of volumes
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label loop
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variable i loop ${ndelta}
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variable i loop 100
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change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
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change_box all x scale 1.00149775560818 y scale ${scale} z scale ${scale} remap
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change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale ${scale} remap
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change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.00149775560818 remap
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triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0)
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triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0)
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triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0)
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# calculate energy
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# no energy minimization needed for zincblende
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run 0
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WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
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Neighbor list info ...
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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 = 7
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ghost atom cutoff = 7
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair vashishta, perpetual
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attributes: full, newton on
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pair build: full/nsq
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
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Step Temp PotEng Press Volume
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0 0 -24.633958 315900.5 160.72
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Loop time of 2.14577e-05 on 4 procs for 0 steps with 8 atoms
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81.6% CPU use with 4 MPI tasks x 1 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 | | 2.146e-05 | | |100.00
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Nlocal: 2 ave 2 max 2 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 320 ave 320 max 320 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 140 ave 140 max 140 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 560
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Ave neighs/atom = 70
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Neighbor list builds = 0
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Dangerous builds = 0
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print "${volatom} ${eatom}" append ${evsvolfile}
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print "${volatom} ${eatom}" append evsvol.dat
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20.09 -3.07924477327226
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next i
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jump SELF loop
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variable i loop ${ndelta}
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variable i loop 100
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change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
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change_box all x scale 1.00149105588627 y scale ${scale} z scale ${scale} remap
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change_box all x scale 1.00149105588627 y scale 1.00149105588627 z scale ${scale} remap
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change_box all x scale 1.00149105588627 y scale 1.00149105588627 z scale 1.00149105588627 remap
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triclinic box = (-0.00811894 -0.00406553 -0.00406553) to (5.43695 5.4329 5.4329) with tilt (0 0 0)
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triclinic box = (-0.00811894 -0.00811894 -0.00406553) to (5.43695 5.43695 5.4329) with tilt (0 0 0)
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triclinic box = (-0.00811894 -0.00811894 -0.00811894) to (5.43695 5.43695 5.43695) with tilt (0 0 0)
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# calculate energy
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# no energy minimization needed for zincblende
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run 0
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WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
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Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
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Step Temp PotEng Press Volume
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0 0 -24.773834 306658.04 161.44
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Loop time of 3.01003e-05 on 4 procs for 0 steps with 8 atoms
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65.6% CPU use with 4 MPI tasks x 1 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 | | 3.01e-05 | | |100.00
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Nlocal: 2 ave 2 max 2 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 320 ave 320 max 320 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 140 ave 140 max 140 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 560
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Ave neighs/atom = 70
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Neighbor list builds = 0
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Dangerous builds = 0
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print "${volatom} ${eatom}" append ${evsvolfile}
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print "${volatom} ${eatom}" append evsvol.dat
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20.1799999999997 -3.09672920462219
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next i
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jump SELF loop
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variable i loop ${ndelta}
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variable i loop 100
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change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
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change_box all x scale 1.00148441583558 y scale ${scale} z scale ${scale} remap
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change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale ${scale} remap
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change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale 1.00148441583558 remap
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triclinic box = (-0.0121603 -0.00811894 -0.00811894) to (5.441 5.43695 5.43695) with tilt (0 0 0)
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triclinic box = (-0.0121603 -0.0121603 -0.00811894) to (5.441 5.441 5.43695) with tilt (0 0 0)
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triclinic box = (-0.0121603 -0.0121603 -0.0121603) to (5.441 5.441 5.441) with tilt (0 0 0)
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# calculate energy
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# no energy minimization needed for zincblende
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run 0
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WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
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Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
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Step Temp PotEng Press Volume
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0 0 -24.909615 297676.86 162.16
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Loop time of 2.8193e-05 on 4 procs for 0 steps with 8 atoms
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64.7% CPU use with 4 MPI tasks x 1 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 | | 2.819e-05 | | |100.00
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Nlocal: 2 ave 2 max 2 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 320 ave 320 max 320 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 140 ave 140 max 140 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 560
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Ave neighs/atom = 70
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Neighbor list builds = 0
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Dangerous builds = 0
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print "${volatom} ${eatom}" append ${evsvolfile}
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print "${volatom} ${eatom}" append evsvol.dat
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20.2699999999996 -3.11370182923916
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next i
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jump SELF loop
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variable i loop ${ndelta}
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variable i loop 100
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change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
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change_box all x scale 1.00147783466245 y scale ${scale} z scale ${scale} remap
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change_box all x scale 1.00147783466245 y scale 1.00147783466245 z scale ${scale} remap
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change_box all x scale 1.00147783466245 y scale 1.00147783466245 z scale 1.00147783466245 remap
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triclinic box = (-0.0161898 -0.0121603 -0.0121603) to (5.44502 5.441 5.441) with tilt (0 0 0)
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triclinic box = (-0.0161898 -0.0161898 -0.0121603) to (5.44502 5.44502 5.441) with tilt (0 0 0)
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triclinic box = (-0.0161898 -0.0161898 -0.0161898) to (5.44502 5.44502 5.44502) with tilt (0 0 0)
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# calculate energy
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# no energy minimization needed for zincblende
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run 0
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WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
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Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
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Step Temp PotEng Press Volume
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0 0 -25.041417 288949.17 162.88
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Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
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129.1% CPU use with 4 MPI tasks x 1 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 | | 1.55e-06 | | |100.00
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Nlocal: 2 ave 2 max 2 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 320 ave 320 max 320 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 140 ave 140 max 140 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 560
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Ave neighs/atom = 70
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Neighbor list builds = 0
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Dangerous builds = 0
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print "${volatom} ${eatom}" append ${evsvolfile}
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print "${volatom} ${eatom}" append evsvol.dat
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20.3599999999999 -3.13017710427322
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next i
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jump SELF loop
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variable i loop ${ndelta}
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variable i loop 100
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change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
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change_box all x scale 1.00147131158722 y scale ${scale} z scale ${scale} remap
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change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale ${scale} remap
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change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale 1.00147131158722 remap
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triclinic box = (-0.0202073 -0.0161898 -0.0161898) to (5.44904 5.44502 5.44502) with tilt (0 0 0)
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triclinic box = (-0.0202073 -0.0202073 -0.0161898) to (5.44904 5.44904 5.44502) with tilt (0 0 0)
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triclinic box = (-0.0202073 -0.0202073 -0.0202073) to (5.44904 5.44904 5.44904) with tilt (0 0 0)
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# calculate energy
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# no energy minimization needed for zincblende
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run 0
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WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
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Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
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Step Temp PotEng Press Volume
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0 0 -25.169352 280467.46 163.6
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Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
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94.7% CPU use with 4 MPI tasks x 1 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 | | 1.848e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
20.4500000000002 -3.14616905711538
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00146484584395 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00146484584395 y scale 1.00146484584395 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00146484584395 y scale 1.00146484584395 z scale 1.00146484584395 remap
|
||
|
|
triclinic box = (-0.0242131 -0.0202073 -0.0202073) to (5.45305 5.44904 5.44904) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0242131 -0.0242131 -0.0202073) to (5.45305 5.45305 5.44904) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0242131 -0.0242131 -0.0242131) to (5.45305 5.45305 5.45305) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -25.29353 272224.44 164.32
|
||
|
|
Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
108.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.609e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
20.5400000000003 -3.16169129950254
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.0014584366801 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.0014584366801 y scale 1.0014584366801 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.0014584366801 y scale 1.0014584366801 z scale 1.0014584366801 remap
|
||
|
|
triclinic box = (-0.0282073 -0.0242131 -0.0242131) to (5.45704 5.45305 5.45305) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0282073 -0.0282073 -0.0242131) to (5.45704 5.45704 5.45305) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0282073 -0.0282073 -0.0282073) to (5.45704 5.45704 5.45704) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -25.414056 264213.09 165.04
|
||
|
|
Loop time of 1.37091e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
127.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.371e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
20.6300000000001 -3.17675704110845
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00145208335626 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale 1.00145208335626 remap
|
||
|
|
triclinic box = (-0.0321898 -0.0282073 -0.0282073) to (5.46103 5.45704 5.45704) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0321898 -0.0321898 -0.0282073) to (5.46103 5.46103 5.45704) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0321898 -0.0321898 -0.0321898) to (5.46103 5.46103 5.46103) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -25.531033 256426.58 165.76
|
||
|
|
Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
104.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.669e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
20.7200000000001 -3.19137910264163
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00144578514582 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00144578514582 y scale 1.00144578514582 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00144578514582 y scale 1.00144578514582 z scale 1.00144578514582 remap
|
||
|
|
triclinic box = (-0.0361608 -0.0321898 -0.0321898) to (5.465 5.46103 5.46103) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0361608 -0.0361608 -0.0321898) to (5.465 5.465 5.46103) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0361608 -0.0361608 -0.0361608) to (5.465 5.465 5.465) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -25.644559 248858.32 166.48
|
||
|
|
Loop time of 1.72853e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
101.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.729e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
20.8100000000003 -3.20556992846954
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00143954133473 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale 1.00143954133473 remap
|
||
|
|
triclinic box = (-0.0401203 -0.0361608 -0.0361608) to (5.46896 5.465 5.465) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0401203 -0.0401203 -0.0361608) to (5.46896 5.46896 5.465) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0401203 -0.0401203 -0.0401203) to (5.46896 5.46896 5.46896) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -25.754685 240961.62 167.2
|
||
|
|
Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
139.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.788e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
20.9000000000003 -3.21933565066766
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00143335122124 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00143335122124 y scale 1.00143335122124 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00143335122124 y scale 1.00143335122124 z scale 1.00143335122124 remap
|
||
|
|
triclinic box = (-0.0440686 -0.0401203 -0.0401203) to (5.4729 5.46896 5.46896) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0440686 -0.0440686 -0.0401203) to (5.4729 5.4729 5.46896) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0440686 -0.0440686 -0.0440686) to (5.4729 5.4729 5.4729) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -25.861049 232444.2 167.92
|
||
|
|
Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
121.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.848e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
20.9900000000005 -3.23263106528896
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00142721411559 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00142721411559 y scale 1.00142721411559 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00142721411559 y scale 1.00142721411559 z scale 1.00142721411559 remap
|
||
|
|
triclinic box = (-0.0480055 -0.0440686 -0.0440686) to (5.47684 5.4729 5.4729) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0480055 -0.0480055 -0.0440686) to (5.47684 5.47684 5.4729) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0480055 -0.0480055 -0.0480055) to (5.47684 5.47684 5.47684) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -25.963633 224145.09 168.64
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
134.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
21.0800000000004 -3.24545418655741
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00142112933981 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00142112933981 y scale 1.00142112933981 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00142112933981 y scale 1.00142112933981 z scale 1.00142112933981 remap
|
||
|
|
triclinic box = (-0.0519313 -0.0480055 -0.0480055) to (5.48077 5.47684 5.47684) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0519313 -0.0519313 -0.0480055) to (5.48077 5.48077 5.47684) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0519313 -0.0519313 -0.0519313) to (5.48077 5.48077 5.48077) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -26.062537 216058.21 169.36
|
||
|
|
Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
91.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.907e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
21.1700000000001 -3.2578171061398
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00141509622744 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale 1.00141509622744 remap
|
||
|
|
triclinic box = (-0.0558459 -0.0519313 -0.0519313) to (5.48468 5.48077 5.48077) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0558459 -0.0558459 -0.0519313) to (5.48468 5.48468 5.48077) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0558459 -0.0558459 -0.0558459) to (5.48468 5.48468 5.48468) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -26.157853 208177.66 170.08
|
||
|
|
Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
124.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.609e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
21.2600000000005 -3.26973157905241
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00140911412325 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale 1.00140911412325 remap
|
||
|
|
triclinic box = (-0.0597495 -0.0558459 -0.0558459) to (5.48858 5.48468 5.48468) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0597495 -0.0597495 -0.0558459) to (5.48858 5.48858 5.48468) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0597495 -0.0597495 -0.0597495) to (5.48858 5.48858 5.48858) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -26.249672 200497.73 170.8
|
||
|
|
Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
121.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.848e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
21.3500000000002 -3.28120903415515
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00140318238311 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale 1.00140318238311 remap
|
||
|
|
triclinic box = (-0.0636422 -0.0597495 -0.0597495) to (5.49248 5.48858 5.48858) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0636422 -0.0636422 -0.0597495) to (5.49248 5.49248 5.48858) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0636422 -0.0636422 -0.0636422) to (5.49248 5.49248 5.49248) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -26.338085 193012.87 171.52
|
||
|
|
Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
121.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.848e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
21.4400000000004 -3.29226058428118
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00139730037362 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00139730037362 y scale 1.00139730037362 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00139730037362 y scale 1.00139730037362 z scale 1.00139730037362 remap
|
||
|
|
triclinic box = (-0.067524 -0.0636422 -0.0636422) to (5.49636 5.49248 5.49248) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.067524 -0.067524 -0.0636422) to (5.49636 5.49636 5.49248) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.067524 -0.067524 -0.067524) to (5.49636 5.49636 5.49636) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -26.423176 185717.71 172.24
|
||
|
|
Loop time of 1.3113e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
114.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.311e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
21.5300000000002 -3.3028970360141
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00139146747202 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00139146747202 y scale 1.00139146747202 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00139146747202 y scale 1.00139146747202 z scale 1.00139146747202 remap
|
||
|
|
triclinic box = (-0.071395 -0.067524 -0.067524) to (5.50023 5.49636 5.49636) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.071395 -0.071395 -0.067524) to (5.50023 5.50023 5.49636) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.071395 -0.071395 -0.071395) to (5.50023 5.50023 5.50023) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -26.505031 178607.07 172.96
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
134.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
21.6200000000004 -3.31312889912851
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00138568306585 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00138568306585 y scale 1.00138568306585 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00138568306585 y scale 1.00138568306585 z scale 1.00138568306585 remap
|
||
|
|
triclinic box = (-0.0752552 -0.071395 -0.071395) to (5.50409 5.50023 5.50023) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0752552 -0.0752552 -0.071395) to (5.50409 5.50409 5.50023) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0752552 -0.0752552 -0.0752552) to (5.50409 5.50409 5.50409) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -26.583731 171675.89 173.68
|
||
|
|
Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
125.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.788e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
21.7100000000001 -3.32296639570479
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00137994655284 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale 1.00137994655284 remap
|
||
|
|
triclinic box = (-0.0791048 -0.0752552 -0.0752552) to (5.50794 5.50409 5.50409) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0791048 -0.0791048 -0.0752552) to (5.50794 5.50794 5.50409) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0791048 -0.0791048 -0.0791048) to (5.50794 5.50794 5.50794) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -26.659356 164919.29 174.4
|
||
|
|
Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
91.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.907e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
21.7999999999999 -3.33241946893207
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00137425734062 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00137425734062 y scale 1.00137425734062 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00137425734062 y scale 1.00137425734062 z scale 1.00137425734062 remap
|
||
|
|
triclinic box = (-0.0829438 -0.0791048 -0.0791048) to (5.51178 5.50794 5.50794) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0829438 -0.0829438 -0.0791048) to (5.51178 5.51178 5.50794) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0829438 -0.0829438 -0.0829438) to (5.51178 5.51178 5.51178) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -26.731982 158332.52 175.12
|
||
|
|
Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
119.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.669e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 320 ave 321 max 317 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
21.89 -3.34149779161019
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00136861484656 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale 1.00136861484656 remap
|
||
|
|
triclinic box = (-0.0867724 -0.0829438 -0.0829438) to (5.51561 5.51178 5.51178) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0867724 -0.0867724 -0.0829438) to (5.51561 5.51561 5.51178) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0867724 -0.0867724 -0.0867724) to (5.51561 5.51561 5.51561) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -26.801686 151911 175.84
|
||
|
|
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
112.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.55e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
21.9800000000002 -3.35021077436259
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00136301849755 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale 1.00136301849755 remap
|
||
|
|
triclinic box = (-0.0905904 -0.0867724 -0.0867724) to (5.51943 5.51561 5.51561) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0905904 -0.0905904 -0.0867724) to (5.51943 5.51943 5.51561) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0905904 -0.0905904 -0.0905904) to (5.51943 5.51943 5.51943) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -26.868541 145650.26 176.56
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
100.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
22.0700000000002 -3.35856757357085
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00135746772984 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00135746772984 y scale 1.00135746772984 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00135746772984 y scale 1.00135746772984 z scale 1.00135746772984 remap
|
||
|
|
triclinic box = (-0.0943981 -0.0905904 -0.0905904) to (5.52323 5.51943 5.51943) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0943981 -0.0943981 -0.0905904) to (5.52323 5.52323 5.51943) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0943981 -0.0943981 -0.0943981) to (5.52323 5.52323 5.52323) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -26.932617 139545.98 177.28
|
||
|
|
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
112.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.55e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
22.1600000000005 -3.36657709904146
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00135196198879 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00135196198879 y scale 1.00135196198879 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00135196198879 y scale 1.00135196198879 z scale 1.00135196198879 remap
|
||
|
|
triclinic box = (-0.0981955 -0.0943981 -0.0943981) to (5.52703 5.52323 5.52323) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0981955 -0.0981955 -0.0943981) to (5.52703 5.52703 5.52323) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.0981955 -0.0981955 -0.0981955) to (5.52703 5.52703 5.52703) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -26.993984 133593.97 178
|
||
|
|
Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
124.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.609e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
22.2500000000003 -3.37424802141441
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00134650072876 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00134650072876 y scale 1.00134650072876 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00134650072876 y scale 1.00134650072876 z scale 1.00134650072876 remap
|
||
|
|
triclinic box = (-0.101983 -0.0981955 -0.0981955) to (5.53082 5.52703 5.52703) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.101983 -0.101983 -0.0981955) to (5.53082 5.53082 5.52703) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.101983 -0.101983 -0.101983) to (5.53082 5.53082 5.53082) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.05271 127790.17 178.72
|
||
|
|
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
112.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.55e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
22.34 -3.38158877932393
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00134108341287 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale 1.00134108341287 remap
|
||
|
|
triclinic box = (-0.10576 -0.101983 -0.101983) to (5.53459 5.53082 5.53082) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.10576 -0.10576 -0.101983) to (5.53459 5.53459 5.53082) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.10576 -0.10576 -0.10576) to (5.53459 5.53459 5.53459) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.108861 122130.61 179.44
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
117.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
22.4299999999997 -3.38860758631982
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00133570951285 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00133570951285 y scale 1.00133570951285 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00133570951285 y scale 1.00133570951285 z scale 1.00133570951285 remap
|
||
|
|
triclinic box = (-0.109527 -0.10576 -0.10576) to (5.53836 5.53459 5.53459) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.109527 -0.109527 -0.10576) to (5.53836 5.53836 5.53459) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.109527 -0.109527 -0.109527) to (5.53836 5.53836 5.53836) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.1625 116611.48 180.16
|
||
|
|
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
129.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.55e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
22.5199999999998 -3.39531243755875
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00133037850885 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale 1.00133037850885 remap
|
||
|
|
triclinic box = (-0.113284 -0.109527 -0.109527) to (5.54212 5.53836 5.53836) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.113284 -0.113284 -0.109527) to (5.54212 5.54212 5.53836) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.113284 -0.113284 -0.113284) to (5.54212 5.54212 5.54212) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.213689 111229.06 180.88
|
||
|
|
Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
118.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.907e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
22.6099999999997 -3.40171111627368
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00132508988931 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale 1.00132508988931 remap
|
||
|
|
triclinic box = (-0.117031 -0.113284 -0.113284) to (5.54587 5.54212 5.54212) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.117031 -0.117031 -0.113284) to (5.54587 5.54587 5.54212) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.117031 -0.117031 -0.117031) to (5.54587 5.54587 5.54587) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.26249 105979.74 181.6
|
||
|
|
Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
108.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.848e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
22.6999999999996 -3.40781120002994
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00131984315076 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00131984315076 y scale 1.00131984315076 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00131984315076 y scale 1.00131984315076 z scale 1.00131984315076 remap
|
||
|
|
triclinic box = (-0.120768 -0.117031 -0.117031) to (5.5496 5.54587 5.54587) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.120768 -0.120768 -0.117031) to (5.5496 5.5496 5.54587) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.120768 -0.120768 -0.120768) to (5.5496 5.5496 5.5496) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.308961 100860.02 182.32
|
||
|
|
Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
139.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.788e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
22.7899999999997 -3.4136200667752
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00131463779767 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale 1.00131463779767 remap
|
||
|
|
triclinic box = (-0.124495 -0.120768 -0.120768) to (5.55333 5.5496 5.5496) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.124495 -0.124495 -0.120768) to (5.55333 5.55333 5.5496) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.124495 -0.124495 -0.124495) to (5.55333 5.55333 5.55333) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.353159 95866.497 183.04
|
||
|
|
Loop time of 1.72853e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
101.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.729e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
22.88 -3.41914490069132
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00130947334229 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale 1.00130947334229 remap
|
||
|
|
triclinic box = (-0.128212 -0.124495 -0.124495) to (5.55705 5.55333 5.55333) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.128212 -0.128212 -0.124495) to (5.55705 5.55705 5.55333) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.128212 -0.128212 -0.128212) to (5.55705 5.55705 5.55705) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.395142 90995.879 183.76
|
||
|
|
Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
139.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.788e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
22.9699999999997 -3.424392697855
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00130434930454 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00130434930454 y scale 1.00130434930454 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00130434930454 y scale 1.00130434930454 z scale 1.00130434930454 remap
|
||
|
|
triclinic box = (-0.13192 -0.128212 -0.128212) to (5.56076 5.55705 5.55705) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.13192 -0.13192 -0.128212) to (5.56076 5.56076 5.55705) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.13192 -0.13192 -0.13192) to (5.56076 5.56076 5.56076) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.434962 86244.961 184.48
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
134.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
23.0599999999998 -3.42937027171443
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00129926521177 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00129926521177 y scale 1.00129926521177 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00129926521177 y scale 1.00129926521177 z scale 1.00129926521177 remap
|
||
|
|
triclinic box = (-0.135618 -0.13192 -0.13192) to (5.56445 5.56076 5.56076) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.135618 -0.135618 -0.13192) to (5.56445 5.56445 5.56076) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.135618 -0.135618 -0.135618) to (5.56445 5.56445 5.56445) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.472674 81610.631 185.2
|
||
|
|
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
96.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.55e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
23.1499999999995 -3.43408425838794
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00129422059873 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale 1.00129422059873 remap
|
||
|
|
triclinic box = (-0.139307 -0.135618 -0.135618) to (5.56814 5.56445 5.56445) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.139307 -0.139307 -0.135618) to (5.56814 5.56814 5.56445) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.139307 -0.139307 -0.139307) to (5.56814 5.56814 5.56814) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.508329 77089.868 185.92
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
100.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
23.2399999999998 -3.43854112179202
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00128921500731 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale 1.00128921500731 remap
|
||
|
|
triclinic box = (-0.142986 -0.139307 -0.139307) to (5.57182 5.56814 5.56814) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.142986 -0.142986 -0.139307) to (5.57182 5.57182 5.56814) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.142986 -0.142986 -0.142986) to (5.57182 5.57182 5.57182) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.541977 72679.738 186.64
|
||
|
|
Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
139.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.788e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 140 ave 350 max 70 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 560
|
||
|
|
Ave neighs/atom = 70
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
23.3299999999999 -3.4427471586037
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.0012842479865 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale 1.0012842479865 remap
|
||
|
|
triclinic box = (-0.146656 -0.142986 -0.142986) to (5.57549 5.57182 5.57182) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.146656 -0.146656 -0.142986) to (5.57549 5.57549 5.57182) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.146656 -0.146656 -0.146656) to (5.57549 5.57549 5.57549) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.573668 68377.392 187.36
|
||
|
|
Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
131.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.907e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
23.4199999999997 -3.44670850306418
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00127931909221 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale 1.00127931909221 remap
|
||
|
|
triclinic box = (-0.150316 -0.146656 -0.146656) to (5.57915 5.57549 5.57549) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.150316 -0.150316 -0.146656) to (5.57915 5.57915 5.57549) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.150316 -0.150316 -0.150316) to (5.57915 5.57915 5.57915) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.603449 64180.061 188.08
|
||
|
|
Loop time of 1.3113e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
152.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.311e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
23.5100000000001 -3.45043113162862
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00127442788711 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00127442788711 y scale 1.00127442788711 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00127442788711 y scale 1.00127442788711 z scale 1.00127442788711 remap
|
||
|
|
triclinic box = (-0.153967 -0.150316 -0.150316) to (5.5828 5.57915 5.57915) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.153967 -0.153967 -0.150316) to (5.5828 5.5828 5.57915) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.153967 -0.153967 -0.153967) to (5.5828 5.5828 5.5828) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.631367 60085.056 188.8
|
||
|
|
Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
102.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 2.205e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
23.5999999999998 -3.45392086746794
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00126957394058 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00126957394058 y scale 1.00126957394058 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00126957394058 y scale 1.00126957394058 z scale 1.00126957394058 remap
|
||
|
|
triclinic box = (-0.157608 -0.153967 -0.153967) to (5.58644 5.5828 5.5828) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.157608 -0.157608 -0.153967) to (5.58644 5.58644 5.5828) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.157608 -0.157608 -0.157608) to (5.58644 5.58644 5.58644) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.657467 56089.763 189.52
|
||
|
|
Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
139.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.431e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
23.6899999999998 -3.45718338482772
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.0012647568285 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale 1.0012647568285 remap
|
||
|
|
triclinic box = (-0.161241 -0.157608 -0.157608) to (5.59008 5.58644 5.58644) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.161241 -0.161241 -0.157608) to (5.59008 5.59008 5.58644) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.161241 -0.161241 -0.161241) to (5.59008 5.59008 5.59008) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.681794 52191.643 190.24
|
||
|
|
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
96.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.55e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
23.78 -3.46022421324915
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00125997613317 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00125997613317 y scale 1.00125997613317 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00125997613317 y scale 1.00125997613317 z scale 1.00125997613317 remap
|
||
|
|
triclinic box = (-0.164864 -0.161241 -0.161241) to (5.5937 5.59008 5.59008) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.164864 -0.164864 -0.161241) to (5.5937 5.5937 5.59008) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.164864 -0.164864 -0.164864) to (5.5937 5.5937 5.5937) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.70439 48388.229 190.96
|
||
|
|
Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
104.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.431e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
23.8699999999999 -3.46304874165698
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00125523144319 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00125523144319 y scale 1.00125523144319 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00125523144319 y scale 1.00125523144319 z scale 1.00125523144319 remap
|
||
|
|
triclinic box = (-0.168478 -0.164864 -0.164864) to (5.59731 5.5937 5.5937) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.168478 -0.168478 -0.164864) to (5.59731 5.59731 5.5937) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.168478 -0.168478 -0.168478) to (5.59731 5.59731 5.59731) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.725298 44677.122 191.68
|
||
|
|
Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
111.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.788e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
23.9599999999996 -3.465662222319
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00125052235334 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale 1.00125052235334 remap
|
||
|
|
triclinic box = (-0.172083 -0.168478 -0.168478) to (5.60092 5.59731 5.59731) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.172083 -0.172083 -0.168478) to (5.60092 5.60092 5.59731) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.172083 -0.172083 -0.172083) to (5.60092 5.60092 5.60092) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.744558 41055.991 192.4
|
||
|
|
Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
139.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.609e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
24.0499999999997 -3.46806977468166
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00124584846443 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale 1.00124584846443 remap
|
||
|
|
triclinic box = (-0.175679 -0.172083 -0.172083) to (5.60451 5.60092 5.60092) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.175679 -0.175679 -0.172083) to (5.60451 5.60451 5.60092) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.175679 -0.175679 -0.175679) to (5.60451 5.60451 5.60451) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.762211 37522.57 193.12
|
||
|
|
Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
121.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.848e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
24.1399999999998 -3.47027638908584
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00124120938324 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale 1.00124120938324 remap
|
||
|
|
triclinic box = (-0.179267 -0.175679 -0.175679) to (5.6081 5.60451 5.60451) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.179267 -0.179267 -0.175679) to (5.6081 5.6081 5.60451) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.179267 -0.179267 -0.179267) to (5.6081 5.6081 5.6081) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.778295 34074.656 193.84
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
134.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
24.2299999999998 -3.47228693036723
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00123660472238 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00123660472238 y scale 1.00123660472238 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00123660472238 y scale 1.00123660472238 z scale 1.00123660472238 remap
|
||
|
|
triclinic box = (-0.182845 -0.179267 -0.179267) to (5.61168 5.6081 5.6081) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.182845 -0.182845 -0.179267) to (5.61168 5.61168 5.6081) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.182845 -0.182845 -0.182845) to (5.61168 5.61168 5.61168) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.792849 30710.109 194.56
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
117.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
24.3199999999999 -3.47410614134514
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00123203410018 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale 1.00123203410018 remap
|
||
|
|
triclinic box = (-0.186414 -0.182845 -0.182845) to (5.61525 5.61168 5.61168) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.186414 -0.186414 -0.182845) to (5.61525 5.61525 5.61168) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.186414 -0.186414 -0.186414) to (5.61525 5.61525 5.61525) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.805909 27426.844 195.28
|
||
|
|
Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
125.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.788e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
24.4099999999996 -3.47573864620345
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00122749714061 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale 1.00122749714061 remap
|
||
|
|
triclinic box = (-0.189975 -0.186414 -0.186414) to (5.61881 5.61525 5.61525) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.189975 -0.189975 -0.186414) to (5.61881 5.61881 5.61525) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.189975 -0.189975 -0.189975) to (5.61881 5.61881 5.61881) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.817512 24222.838 196
|
||
|
|
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
112.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.55e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
24.4999999999996 -3.47718895376758
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00122299347313 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00122299347313 y scale 1.00122299347313 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00122299347313 y scale 1.00122299347313 z scale 1.00122299347313 remap
|
||
|
|
triclinic box = (-0.193527 -0.189975 -0.189975) to (5.62236 5.61881 5.61881) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.193527 -0.193527 -0.189975) to (5.62236 5.62236 5.61881) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.193527 -0.193527 -0.193527) to (5.62236 5.62236 5.62236) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.827692 21096.12 196.72
|
||
|
|
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
112.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.55e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
24.5899999999993 -3.4784614606809
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00121852273265 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale 1.00121852273265 remap
|
||
|
|
triclinic box = (-0.197071 -0.193527 -0.193527) to (5.62591 5.62236 5.62236) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.197071 -0.197071 -0.193527) to (5.62591 5.62591 5.62236) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.197071 -0.197071 -0.197071) to (5.62591 5.62591 5.62591) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.836484 18044.775 197.44
|
||
|
|
Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
122.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.431e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
24.6799999999993 -3.47956045448404
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00121408455937 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00121408455937 y scale 1.00121408455937 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00121408455937 y scale 1.00121408455937 z scale 1.00121408455937 remap
|
||
|
|
triclinic box = (-0.200605 -0.197071 -0.197071) to (5.62944 5.62591 5.62591) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.200605 -0.200605 -0.197071) to (5.62944 5.62944 5.62591) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.200605 -0.200605 -0.200605) to (5.62944 5.62944 5.62944) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.843921 15066.941 198.16
|
||
|
|
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
112.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.55e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
24.769999999999 -3.48049011660029
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00120967859874 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale 1.00120967859874 remap
|
||
|
|
triclinic box = (-0.204132 -0.200605 -0.200605) to (5.63297 5.62944 5.62944) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.204132 -0.204132 -0.200605) to (5.63297 5.63297 5.62944) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.204132 -0.204132 -0.204132) to (5.63297 5.63297 5.63297) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.850036 12160.805 198.88
|
||
|
|
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
129.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.55e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
24.859999999999 -3.48125452523046
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00120530450131 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale 1.00120530450131 remap
|
||
|
|
triclinic box = (-0.207649 -0.204132 -0.204132) to (5.63648 5.63297 5.63297) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.207649 -0.207649 -0.204132) to (5.63648 5.63648 5.63297) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.207649 -0.207649 -0.207649) to (5.63648 5.63648 5.63648) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.854861 9324.604 199.6
|
||
|
|
Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
108.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.609e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
24.9499999999988 -3.48185765815991
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00120096192269 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale 1.00120096192269 remap
|
||
|
|
triclinic box = (-0.211159 -0.207649 -0.207649) to (5.63999 5.63648 5.63648) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.211159 -0.211159 -0.207649) to (5.63999 5.63999 5.63648) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.211159 -0.211159 -0.211159) to (5.63999 5.63999 5.63999) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.858427 6556.6223 200.32
|
||
|
|
Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
93.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.609e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
25.0399999999985 -3.48230339548106
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00119665052343 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00119665052343 y scale 1.00119665052343 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00119665052343 y scale 1.00119665052343 z scale 1.00119665052343 remap
|
||
|
|
triclinic box = (-0.21466 -0.211159 -0.211159) to (5.64349 5.63999 5.63999) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.21466 -0.21466 -0.211159) to (5.64349 5.64349 5.63999) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.21466 -0.21466 -0.21466) to (5.64349 5.64349 5.64349) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.860764 3855.1909 201.04
|
||
|
|
Loop time of 2.02656e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 2.027e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
25.1299999999987 -3.48259552223388
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00119236996892 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00119236996892 y scale 1.00119236996892 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00119236996892 y scale 1.00119236996892 z scale 1.00119236996892 remap
|
||
|
|
triclinic box = (-0.218152 -0.21466 -0.21466) to (5.64699 5.64349 5.64349) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.218152 -0.218152 -0.21466) to (5.64699 5.64699 5.64349) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.218152 -0.218152 -0.218152) to (5.64699 5.64699 5.64699) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.861902 1218.6858 201.76
|
||
|
|
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
96.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.55e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
25.2199999999989 -3.48273773096731
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00118811992934 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00118811992934 y scale 1.00118811992934 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00118811992934 y scale 1.00118811992934 z scale 1.00118811992934 remap
|
||
|
|
triclinic box = (-0.221636 -0.218152 -0.218152) to (5.65047 5.64699 5.64699) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.221636 -0.221636 -0.218152) to (5.65047 5.65047 5.64699) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.221636 -0.221636 -0.221636) to (5.65047 5.65047 5.65047) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.861869 -1354.4738 202.48
|
||
|
|
Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.788e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
25.3099999999989 -3.48273362422406
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00118390007955 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00118390007955 y scale 1.00118390007955 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00118390007955 y scale 1.00118390007955 z scale 1.00118390007955 remap
|
||
|
|
triclinic box = (-0.225112 -0.221636 -0.221636) to (5.65395 5.65047 5.65047) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.225112 -0.225112 -0.221636) to (5.65395 5.65395 5.65047) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.225112 -0.225112 -0.225112) to (5.65395 5.65395 5.65395) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.860694 -3865.8261 203.2
|
||
|
|
Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
111.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.788e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
25.3999999999989 -3.48258671695144
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00117971009901 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale 1.00117971009901 remap
|
||
|
|
triclinic box = (-0.22858 -0.225112 -0.225112) to (5.65742 5.65395 5.65395) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.22858 -0.22858 -0.225112) to (5.65742 5.65742 5.65395) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.22858 -0.22858 -0.22858) to (5.65742 5.65742 5.65742) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.858404 -6316.8685 203.92
|
||
|
|
Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
104.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.907e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
25.4899999999987 -3.48230043884065
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00117554967171 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale 1.00117554967171 remap
|
||
|
|
triclinic box = (-0.23204 -0.22858 -0.22858) to (5.66088 5.65742 5.65742) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.23204 -0.23204 -0.22858) to (5.66088 5.66088 5.65742) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.23204 -0.23204 -0.23204) to (5.66088 5.66088 5.66088) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.855025 -8709.0584 204.64
|
||
|
|
Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
69.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.431e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
25.5799999999985 -3.48187813659671
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00117141848607 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale 1.00117141848607 remap
|
||
|
|
triclinic box = (-0.235491 -0.23204 -0.23204) to (5.66433 5.66088 5.66088) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.235491 -0.235491 -0.23204) to (5.66433 5.66433 5.66088) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.235491 -0.235491 -0.235491) to (5.66433 5.66433 5.66433) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.850585 -11043.815 205.36
|
||
|
|
Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
118.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.907e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
25.6699999999982 -3.48132307614154
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00116731623489 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00116731623489 y scale 1.00116731623489 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00116731623489 y scale 1.00116731623489 z scale 1.00116731623489 remap
|
||
|
|
triclinic box = (-0.238935 -0.235491 -0.235491) to (5.66777 5.66433 5.66433) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.238935 -0.238935 -0.235491) to (5.66777 5.66777 5.66433) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.238935 -0.238935 -0.238935) to (5.66777 5.66777 5.66777) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.845108 -13322.519 206.08
|
||
|
|
Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
121.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.848e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
25.7599999999983 -3.48063844475218
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00116324261524 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00116324261524 y scale 1.00116324261524 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00116324261524 y scale 1.00116324261524 z scale 1.00116324261524 remap
|
||
|
|
triclinic box = (-0.24237 -0.238935 -0.238935) to (5.67121 5.66777 5.66777) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.24237 -0.24237 -0.238935) to (5.67121 5.67121 5.66777) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.24237 -0.24237 -0.24237) to (5.67121 5.67121 5.67121) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.838619 -15546.516 206.8
|
||
|
|
Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
139.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.431e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
25.8499999999986 -3.47982735313635
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00115919732841 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00115919732841 y scale 1.00115919732841 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00115919732841 y scale 1.00115919732841 z scale 1.00115919732841 remap
|
||
|
|
triclinic box = (-0.245798 -0.24237 -0.24237) to (5.67463 5.67121 5.67121) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.245798 -0.245798 -0.24237) to (5.67463 5.67463 5.67121) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.245798 -0.245798 -0.245798) to (5.67463 5.67463 5.67463) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.831143 -17717.116 207.52
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
134.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
25.9399999999987 -3.47889283744737
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00115518007984 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale 1.00115518007984 remap
|
||
|
|
triclinic box = (-0.249217 -0.245798 -0.245798) to (5.67805 5.67463 5.67463) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.249217 -0.249217 -0.245798) to (5.67805 5.67805 5.67463) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.249217 -0.249217 -0.249217) to (5.67805 5.67805 5.67805) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.822703 -19835.593 208.24
|
||
|
|
Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
121.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.848e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
26.0299999999988 -3.47783786124029
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00115119057903 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00115119057903 y scale 1.00115119057903 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00115119057903 y scale 1.00115119057903 z scale 1.00115119057903 remap
|
||
|
|
triclinic box = (-0.252629 -0.249217 -0.249217) to (5.68146 5.67805 5.67805) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.252629 -0.252629 -0.249217) to (5.68146 5.68146 5.67805) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.252629 -0.252629 -0.252629) to (5.68146 5.68146 5.68146) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.813323 -21903.19 208.96
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
117.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
26.1199999999987 -3.47666531737132
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00114722853949 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00114722853949 y scale 1.00114722853949 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00114722853949 y scale 1.00114722853949 z scale 1.00114722853949 remap
|
||
|
|
triclinic box = (-0.256033 -0.252629 -0.252629) to (5.68487 5.68146 5.68146) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.256033 -0.256033 -0.252629) to (5.68487 5.68487 5.68146) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.256033 -0.256033 -0.256033) to (5.68487 5.68487 5.68487) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.803024 -23921.116 209.68
|
||
|
|
Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
108.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.848e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
26.209999999999 -3.47537802984216
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00114329367864 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale 1.00114329367864 remap
|
||
|
|
triclinic box = (-0.259429 -0.256033 -0.256033) to (5.68826 5.68487 5.68487) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.259429 -0.259429 -0.256033) to (5.68826 5.68826 5.68487) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.259429 -0.259429 -0.259429) to (5.68826 5.68826 5.68826) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.79183 -25890.55 210.4
|
||
|
|
Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.788e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
26.2999999999991 -3.4739787555912
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00113938571778 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00113938571778 y scale 1.00113938571778 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00113938571778 y scale 1.00113938571778 z scale 1.00113938571778 remap
|
||
|
|
triclinic box = (-0.262817 -0.259429 -0.259429) to (5.69165 5.68826 5.68826) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.262817 -0.262817 -0.259429) to (5.69165 5.69165 5.68826) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.262817 -0.262817 -0.262817) to (5.69165 5.69165 5.69165) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.779761 -27812.639 211.12
|
||
|
|
Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
139.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.431e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
26.3899999999989 -3.47247018623305
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00113550438201 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00113550438201 y scale 1.00113550438201 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00113550438201 y scale 1.00113550438201 z scale 1.00113550438201 remap
|
||
|
|
triclinic box = (-0.266198 -0.262817 -0.262817) to (5.69503 5.69165 5.69165) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.266198 -0.266198 -0.262817) to (5.69503 5.69503 5.69165) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.266198 -0.266198 -0.266198) to (5.69503 5.69503 5.69503) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.76684 -29688.502 211.84
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
117.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
26.4799999999987 -3.47085494974826
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00113164940016 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale 1.00113164940016 remap
|
||
|
|
triclinic box = (-0.269571 -0.266198 -0.266198) to (5.69841 5.69503 5.69503) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.269571 -0.269571 -0.266198) to (5.69841 5.69841 5.69503) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.269571 -0.269571 -0.269571) to (5.69841 5.69841 5.69841) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.753085 -31519.227 212.56
|
||
|
|
Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
87.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.431e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
26.5699999999991 -3.46913561212469
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00112782050471 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00112782050471 y scale 1.00112782050471 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00112782050471 y scale 1.00112782050471 z scale 1.00112782050471 remap
|
||
|
|
triclinic box = (-0.272937 -0.269571 -0.269571) to (5.70177 5.69841 5.69841) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.272937 -0.272937 -0.269571) to (5.70177 5.70177 5.69841) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.272937 -0.272937 -0.272937) to (5.70177 5.70177 5.70177) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.738517 -33305.877 213.28
|
||
|
|
Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
118.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.907e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
26.6599999999992 -3.46731467895206
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00112401743178 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00112401743178 y scale 1.00112401743178 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00112401743178 y scale 1.00112401743178 z scale 1.00112401743178 remap
|
||
|
|
triclinic box = (-0.276294 -0.272937 -0.272937) to (5.70513 5.70177 5.70177) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.276294 -0.276294 -0.272937) to (5.70513 5.70513 5.70177) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.276294 -0.276294 -0.276294) to (5.70513 5.70513 5.70513) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.723157 -35049.484 214
|
||
|
|
Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
104.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.907e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
26.7499999999995 -3.46539459697116
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00112023992101 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale 1.00112023992101 remap
|
||
|
|
triclinic box = (-0.279645 -0.276294 -0.276294) to (5.70848 5.70513 5.70513) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.279645 -0.279645 -0.276294) to (5.70848 5.70848 5.70513) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.279645 -0.279645 -0.279645) to (5.70848 5.70848 5.70848) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.707022 -36751.057 214.72
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
117.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
26.8399999999993 -3.4633777555792
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00111648771556 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale 1.00111648771556 remap
|
||
|
|
triclinic box = (-0.282988 -0.279645 -0.279645) to (5.71182 5.70848 5.70848) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.282988 -0.282988 -0.279645) to (5.71182 5.71182 5.70848) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.282988 -0.282988 -0.282988) to (5.71182 5.71182 5.71182) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.690132 -38411.578 215.44
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
83.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
26.9299999999997 -3.4612664882925
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00111276056198 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale 1.00111276056198 remap
|
||
|
|
triclinic box = (-0.286323 -0.282988 -0.282988) to (5.71516 5.71182 5.71182) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.286323 -0.286323 -0.282988) to (5.71516 5.71516 5.71182) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.286323 -0.286323 -0.286323) to (5.71516 5.71516 5.71516) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.672509 -39943.013 216.16
|
||
|
|
Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
122.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.431e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
27.0199999999998 -3.45906362981948
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00110905821022 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00110905821022 y scale 1.00110905821022 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00110905821022 y scale 1.00110905821022 z scale 1.00110905821022 remap
|
||
|
|
triclinic box = (-0.289651 -0.286323 -0.286323) to (5.71849 5.71516 5.71516) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.289651 -0.289651 -0.286323) to (5.71849 5.71849 5.71516) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.289651 -0.289651 -0.289651) to (5.71849 5.71849 5.71849) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.654292 -41126.388 216.88
|
||
|
|
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
129.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.55e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
27.1099999999995 -3.45678648875684
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00110538041355 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale 1.00110538041355 remap
|
||
|
|
triclinic box = (-0.292972 -0.289651 -0.289651) to (5.72181 5.71849 5.71849) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.292972 -0.292972 -0.289651) to (5.72181 5.72181 5.71849) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.292972 -0.292972 -0.292972) to (5.72181 5.72181 5.72181) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.635551 -42275.674 217.6
|
||
|
|
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
96.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.55e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
27.1999999999992 -3.45444383466799
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00110172692849 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale 1.00110172692849 remap
|
||
|
|
triclinic box = (-0.296285 -0.292972 -0.292972) to (5.72512 5.72181 5.72181) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.296285 -0.296285 -0.292972) to (5.72512 5.72512 5.72181) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.296285 -0.296285 -0.296285) to (5.72512 5.72512 5.72512) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.6163 -43391.705 218.32
|
||
|
|
Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
149.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.669e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
27.2899999999996 -3.45203755895375
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00109809751476 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale 1.00109809751476 remap
|
||
|
|
triclinic box = (-0.299591 -0.296285 -0.296285) to (5.72843 5.72512 5.72512) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.299591 -0.299591 -0.296285) to (5.72843 5.72843 5.72512) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.299591 -0.299591 -0.299591) to (5.72843 5.72843 5.72843) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.596556 -44475.291 219.04
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
117.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
27.3799999999999 -3.44956950680041
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00109449193525 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale 1.00109449193525 remap
|
||
|
|
triclinic box = (-0.30289 -0.299591 -0.299591) to (5.73172 5.72843 5.72843) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.30289 -0.30289 -0.299591) to (5.73172 5.73172 5.72843) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.30289 -0.30289 -0.30289) to (5.73172 5.73172 5.73172) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.576332 -45527.226 219.76
|
||
|
|
Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
87.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.431e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
27.4700000000001 -3.44704147836752
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00109090995595 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00109090995595 y scale 1.00109090995595 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00109090995595 y scale 1.00109090995595 z scale 1.00109090995595 remap
|
||
|
|
triclinic box = (-0.306181 -0.30289 -0.30289) to (5.73502 5.73172 5.73172) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.306181 -0.306181 -0.30289) to (5.73502 5.73502 5.73172) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.306181 -0.306181 -0.306181) to (5.73502 5.73502 5.73502) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.555642 -46548.278 220.48
|
||
|
|
Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
119.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.252e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
27.5599999999998 -3.44445522994241
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00108735134592 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00108735134592 y scale 1.00108735134592 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00108735134592 y scale 1.00108735134592 z scale 1.00108735134592 remap
|
||
|
|
triclinic box = (-0.309466 -0.306181 -0.306181) to (5.7383 5.73502 5.73502) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.309466 -0.309466 -0.306181) to (5.7383 5.7383 5.73502) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.309466 -0.309466 -0.309466) to (5.7383 5.7383 5.7383) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.5345 -47539.201 221.2
|
||
|
|
Loop time of 1.37091e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
109.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.371e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
27.6500000000002 -3.44181247506245
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00108381587718 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00108381587718 y scale 1.00108381587718 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00108381587718 y scale 1.00108381587718 z scale 1.00108381587718 remap
|
||
|
|
triclinic box = (-0.312743 -0.309466 -0.309466) to (5.74158 5.7383 5.7383) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.312743 -0.312743 -0.309466) to (5.74158 5.74158 5.7383) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.312743 -0.312743 -0.312743) to (5.74158 5.74158 5.74158) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.512919 -48500.725 221.92
|
||
|
|
Loop time of 1.96695e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
127.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.967e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
27.74 -3.43911488560607
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00108030332476 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00108030332476 y scale 1.00108030332476 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00108030332476 y scale 1.00108030332476 z scale 1.00108030332476 remap
|
||
|
|
triclinic box = (-0.316013 -0.312743 -0.312743) to (5.74485 5.74158 5.74158) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.316013 -0.316013 -0.312743) to (5.74485 5.74485 5.74158) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.316013 -0.316013 -0.316013) to (5.74485 5.74485 5.74485) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.490913 -49433.564 222.64
|
||
|
|
Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
131.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.907e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
27.8300000000003 -3.43636409285328
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00107681346655 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale 1.00107681346655 remap
|
||
|
|
triclinic box = (-0.319277 -0.316013 -0.316013) to (5.74811 5.74485 5.74485) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.319277 -0.319277 -0.316013) to (5.74811 5.74811 5.74485) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.319277 -0.319277 -0.319277) to (5.74811 5.74811 5.74811) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.468494 -50338.414 223.36
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
134.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
27.9200000000003 -3.4335616885171
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00107334608333 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00107334608333 y scale 1.00107334608333 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00107334608333 y scale 1.00107334608333 z scale 1.00107334608333 remap
|
||
|
|
triclinic box = (-0.322533 -0.319277 -0.319277) to (5.75137 5.74811 5.74811) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.322533 -0.322533 -0.319277) to (5.75137 5.75137 5.74811) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.322533 -0.322533 -0.322533) to (5.75137 5.75137 5.75137) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.445674 -51215.952 224.08
|
||
|
|
Loop time of 1.37091e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
145.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.371e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
28.0100000000003 -3.4307092257461
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00106990095868 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00106990095868 y scale 1.00106990095868 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00106990095868 y scale 1.00106990095868 z scale 1.00106990095868 remap
|
||
|
|
triclinic box = (-0.325782 -0.322533 -0.322533) to (5.75462 5.75137 5.75137) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.325782 -0.325782 -0.322533) to (5.75462 5.75462 5.75137) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.325782 -0.325782 -0.325782) to (5.75462 5.75462 5.75462) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.422466 -52066.839 224.8
|
||
|
|
Loop time of 1.72853e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
86.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.729e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
28.0999999999999 -3.42780822009964
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00106647787897 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00106647787897 y scale 1.00106647787897 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00106647787897 y scale 1.00106647787897 z scale 1.00106647787897 remap
|
||
|
|
triclinic box = (-0.329024 -0.325782 -0.325782) to (5.75786 5.75462 5.75462) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.329024 -0.329024 -0.325782) to (5.75786 5.75786 5.75462) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.329024 -0.329024 -0.329024) to (5.75786 5.75786 5.75786) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.398881 -52891.72 225.52
|
||
|
|
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
112.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.55e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
28.1900000000001 -3.424860150496
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00106307663326 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale 1.00106307663326 remap
|
||
|
|
triclinic box = (-0.33226 -0.329024 -0.329024) to (5.76109 5.75786 5.75786) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.33226 -0.33226 -0.329024) to (5.76109 5.76109 5.75786) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.33226 -0.33226 -0.33226) to (5.76109 5.76109 5.76109) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.374932 -53691.221 226.24
|
||
|
|
Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
108.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.848e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
28.28 -3.42186646013476
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00105969701333 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale 1.00105969701333 remap
|
||
|
|
triclinic box = (-0.335488 -0.33226 -0.33226) to (5.76432 5.76109 5.76109) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.335488 -0.335488 -0.33226) to (5.76432 5.76432 5.76109) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.335488 -0.335488 -0.335488) to (5.76432 5.76432 5.76432) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.350628 -54465.955 226.96
|
||
|
|
Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
112.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.55e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
28.3700000000003 -3.41882855739378
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00105633881357 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00105633881357 y scale 1.00105633881357 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00105633881357 y scale 1.00105633881357 z scale 1.00105633881357 remap
|
||
|
|
triclinic box = (-0.33871 -0.335488 -0.335488) to (5.76755 5.76432 5.76432) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.33871 -0.33871 -0.335488) to (5.76755 5.76755 5.76432) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.33871 -0.33871 -0.33871) to (5.76755 5.76755 5.76755) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.325983 -55216.518 227.68
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
100.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
28.4600000000007 -3.4157478167018
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00105300183098 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale 1.00105300183098 remap
|
||
|
|
triclinic box = (-0.341925 -0.33871 -0.33871) to (5.77076 5.76755 5.76755) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.341925 -0.341925 -0.33871) to (5.77076 5.77076 5.76755) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.341925 -0.341925 -0.341925) to (5.77076 5.77076 5.77076) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.301005 -55943.493 228.4
|
||
|
|
Loop time of 1.37091e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
127.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.371e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
28.5500000000008 -3.41262557938724
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00104968586512 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale 1.00104968586512 remap
|
||
|
|
triclinic box = (-0.345133 -0.341925 -0.341925) to (5.77397 5.77076 5.77076) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.345133 -0.345133 -0.341925) to (5.77397 5.77397 5.77076) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.345133 -0.345133 -0.345133) to (5.77397 5.77397 5.77397) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.275705 -56647.446 229.12
|
||
|
|
Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
100.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.49e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
28.6400000000005 -3.40946315450402
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00104639071808 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale 1.00104639071808 remap
|
||
|
|
triclinic box = (-0.348335 -0.345133 -0.345133) to (5.77717 5.77397 5.77397) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.348335 -0.348335 -0.345133) to (5.77717 5.77717 5.77397) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.348335 -0.348335 -0.348335) to (5.77717 5.77717 5.77717) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.250095 -57328.932 229.84
|
||
|
|
Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
122.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.431e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
28.7300000000009 -3.40626181963491
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00104311619438 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00104311619438 y scale 1.00104311619438 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00104311619438 y scale 1.00104311619438 z scale 1.00104311619438 remap
|
||
|
|
triclinic box = (-0.351529 -0.348335 -0.348335) to (5.78036 5.77717 5.77717) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.351529 -0.351529 -0.348335) to (5.78036 5.78036 5.77717) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.351529 -0.351529 -0.351529) to (5.78036 5.78036 5.78036) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.224183 -57988.489 230.56
|
||
|
|
Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
125.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.788e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
28.8200000000006 -3.40302282167349
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00103986210104 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00103986210104 y scale 1.00103986210104 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00103986210104 y scale 1.00103986210104 z scale 1.00103986210104 remap
|
||
|
|
triclinic box = (-0.354718 -0.351529 -0.351529) to (5.78355 5.78036 5.78036) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.354718 -0.354718 -0.351529) to (5.78355 5.78355 5.78036) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.354718 -0.354718 -0.354718) to (5.78355 5.78355 5.78355) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.197979 -58626.644 231.28
|
||
|
|
Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
124.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.609e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
28.9100000000005 -3.39974737758459
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
variable i loop ${ndelta}
|
||
|
|
variable i loop 100
|
||
|
|
|
||
|
|
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00103662824744 y scale ${scale} z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00103662824744 y scale 1.00103662824744 z scale ${scale} remap
|
||
|
|
change_box all x scale 1.00103662824744 y scale 1.00103662824744 z scale 1.00103662824744 remap
|
||
|
|
triclinic box = (-0.357899 -0.354718 -0.354718) to (5.78673 5.78355 5.78355) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.357899 -0.357899 -0.354718) to (5.78673 5.78673 5.78355) with tilt (0 0 0)
|
||
|
|
triclinic box = (-0.357899 -0.357899 -0.357899) to (5.78673 5.78673 5.78673) with tilt (0 0 0)
|
||
|
|
|
||
|
|
# calculate energy
|
||
|
|
# no energy minimization needed for zincblende
|
||
|
|
|
||
|
|
run 0
|
||
|
|
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes
|
||
|
|
Step Temp PotEng Press Volume
|
||
|
|
0 0 -27.171493 -59243.909 232
|
||
|
|
Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
|
||
|
|
|
||
|
|
104.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Other | | 1.431e-06 | | |100.00
|
||
|
|
|
||
|
|
Nlocal: 2 ave 5 max 1 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 199 ave 200 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||
|
|
Neighs: 0 ave 0 max 0 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
FullNghs: 92 ave 230 max 46 min
|
||
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 368
|
||
|
|
Ave neighs/atom = 46
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
print "${volatom} ${eatom}" append ${evsvolfile}
|
||
|
|
print "${volatom} ${eatom}" append evsvol.dat
|
||
|
|
29.0000000000008 -3.39643667514477
|
||
|
|
|
||
|
|
next i
|
||
|
|
jump SELF loop
|
||
|
|
Total wall time: 0:00:00
|