forked from lijiext/lammps
109 lines
3.6 KiB
Groff
109 lines
3.6 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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2 by 2 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 = 1.67966 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 -0.77935264 0 2.5301106 15.833296
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600 3.3888915 -0.85213742 0 2.532518 15.162759
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700 3.2123644 -0.67641922 0 2.5319297 16.310586
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800 3.3016549 -0.7657205 0 2.5318073 15.639175
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900 3.4620767 -0.92601725 0 2.5317318 14.773629
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1000 3.287472 -0.75213644 0 2.5312262 15.801806
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Loop time of 0.502709 on 4 procs for 1000 steps with 800 atoms
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Pair time (%) = 0.0661516 (13.159)
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Neigh time (%) = 0.0189589 (3.77135)
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Comm time (%) = 0.319127 (63.4815)
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Outpt time (%) = 0.0204435 (4.06667)
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Other time (%) = 0.0780277 (15.5215)
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Nlocal: 200 ave 202 max 198 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Nghost: 170.5 ave 177 max 167 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Neighs: 1938 ave 1962 max 1890 min
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Histogram: 1 0 0 0 0 0 0 1 0 2
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Total # of neighbors = 7752
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Ave neighs/atom = 9.69
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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 = 2.36658 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 3.287472 -0.75213644 0 2.5312262 15.801806
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1050 3.287472 -2.8200167 0 0.46334596 1.6521107
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1100 3.287472 -2.856397 0 0.42696564 1.6891734
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1150 3.287472 -2.8707025 0 0.41266012 1.6034818
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1200 3.287472 -2.8759474 0 0.40741522 1.5849679
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1231 3.287472 -2.8763757 0 0.40698689 1.5916795
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Loop time of 0.53279 on 4 procs for 231 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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-0.752136436206 -2.87637373255 -2.87637573409
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Force two-norm initial, final = 1981.45 0.83223
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Force max component initial, final = 387.785 0.262121
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Final line search alpha, max atom move = 0.00568957 0.00149136
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Iterations, force evaluations = 231 852
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Pair time (%) = 0.0847954 (15.9154)
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Neigh time (%) = 0.0049454 (0.928208)
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Comm time (%) = 0.244734 (45.9344)
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Outpt time (%) = 0.0135967 (2.55197)
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Other time (%) = 0.184719 (34.6701)
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Nlocal: 200 ave 202 max 196 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Nghost: 169.75 ave 172 max 167 min
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Histogram: 1 0 0 0 0 0 2 0 0 1
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Neighs: 1764.75 ave 1816 max 1728 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Total # of neighbors = 7059
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Ave neighs/atom = 8.82375
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Neighbor list builds = 54
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Dangerous builds = 0
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