forked from lijiext/lammps
111 lines
3.7 KiB
Groff
111 lines
3.7 KiB
Groff
LAMMPS (7 Jul 2009)
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# 2d Lennard-Jones melt and subsequent energy minimization
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units lj
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dimension 2
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atom_style atomic
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lattice sq2 0.8442
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Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
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region box block 0 20 0 20 -0.1 0.1
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create_box 1 box
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Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
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1 by 1 by 1 processor grid
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create_atoms 1 box
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Created 800 atoms
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mass 1 1.0
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velocity all create 5.0 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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pair_modify shift yes
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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fix 2 all enforce2d
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dump 1 all atom 100 dump.min
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thermo 100
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run 1000
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Memory usage per processor = 1.70423 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 5 -2.461717 0 2.532033 5.0190509
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100 3.2788864 -0.74311698 0 2.5316708 15.912832
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200 3.3041082 -0.77000277 0 2.5299752 15.602653
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300 3.3840228 -0.84859211 0 2.5312006 15.188203
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400 3.3916063 -0.85694601 0 2.5304208 15.383853
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500 3.3136052 -0.77935263 0 2.5301106 15.833296
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600 3.3888915 -0.85213741 0 2.532518 15.162759
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700 3.2123658 -0.67642058 0 2.5319297 16.31058
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800 3.3016845 -0.76574803 0 2.5318094 15.639063
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900 3.4631643 -0.92710879 0 2.5317266 14.770503
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1000 3.3142629 -0.77918518 0 2.5309349 15.655215
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Loop time of 0.347681 on 1 procs for 1000 steps with 800 atoms
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Pair time (%) = 0.231485 (66.5796)
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Neigh time (%) = 0.0640256 (18.4151)
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Comm time (%) = 0.00844383 (2.42862)
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Outpt time (%) = 0.0124822 (3.59012)
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Other time (%) = 0.0312445 (8.98655)
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 316 ave 316 max 316 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7741 ave 7741 max 7741 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7741
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Ave neighs/atom = 9.67625
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Neighbor list builds = 203
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Dangerous builds = 0
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neigh_modify delay 0 every 1 check yes
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dump_modify 1 every 25
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thermo 50
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minimize 1.0e-6 0.001 1000 10000
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Memory usage per processor = 2.39088 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 3.3142629 -0.77918518 0 2.5309349 15.655215
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1050 3.3142629 -2.8174407 0 0.49267933 1.6822296
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1100 3.3142629 -2.861848 0 0.44827203 1.6310185
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1150 3.3142629 -2.8703989 0 0.4397212 1.6365187
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1200 3.3142629 -2.8767671 0 0.433353 1.5906071
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1250 3.3142629 -2.8943976 0 0.41572246 1.5744935
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1300 3.3142629 -2.9007186 0 0.40940147 1.6309092
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1311 3.3142629 -2.9007796 0 0.40934051 1.632784
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Loop time of 0.452104 on 1 procs for 311 steps with 800 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-0.779185181879 -2.90077747697 -2.90077956617
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Force two-norm initial, final = 1916.37 0.588145
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Force max component initial, final = 301.855 0.143685
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Final line search alpha, max atom move = 0.00336226 0.000483107
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Iterations, force evaluations = 311 1065
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Pair time (%) = 0.371798 (82.2373)
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Neigh time (%) = 0.0210452 (4.65495)
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Comm time (%) = 0.00599194 (1.32534)
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Outpt time (%) = 0.0146515 (3.24075)
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Other time (%) = 0.0386171 (8.54165)
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 321 ave 321 max 321 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7027 ave 7027 max 7027 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7027
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Ave neighs/atom = 8.78375
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Neighbor list builds = 67
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Dangerous builds = 0
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