109 lines
3.6 KiB
Groff
109 lines
3.6 KiB
Groff
LAMMPS (5 Oct 2007)
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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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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 = 1.36091 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 5 -2.6248859 0 2.3657391 5.0164128
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100 3.3187244 -0.91317552 0 2.3993263 15.67743
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200 3.3622965 -0.95733145 0 2.3986608 15.394538
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300 3.3080536 -0.90276902 0 2.3990819 15.630094
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400 3.3372243 -0.93276044 0 2.3982066 15.528389
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500 3.3865341 -0.98224076 0 2.3979436 15.359952
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600 3.2764258 -0.87262152 0 2.397661 15.878461
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700 3.3464637 -0.94053621 0 2.3996529 15.464538
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800 3.2357882 -0.82873122 0 2.4009899 16.062658
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900 3.3313778 -0.92553383 0 2.3995976 15.642449
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1000 3.2991999 -0.8948518 0 2.3981621 15.795094
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Loop time of 0.351552 on 1 procs for 1000 steps with 800 atoms
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Pair time (%) = 0.235668 (67.0364)
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Neigh time (%) = 0.0651896 (18.5434)
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Comm time (%) = 0.00832987 (2.36946)
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Outpt time (%) = 0.0113287 (3.22248)
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Other time (%) = 0.0310361 (8.82832)
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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: 7785 ave 7785 max 7785 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7785
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Ave neighs/atom = 9.73125
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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 5
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thermo 5
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minimize 0.001 100 1000
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Memory usage per processor = 1.85682 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 3.2991999 -0.8948518 0 2.3981621 15.795094
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1005 3.2991999 -2.4576006 0 0.83541324 5.3984209
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1010 3.2991999 -2.7044779 0 0.58853603 3.4329233
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1015 3.2991999 -2.7930937 0 0.4999202 2.73175
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1020 3.2991999 -2.8492488 0 0.44376514 2.2912403
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1025 3.2991999 -2.8866493 0 0.40636464 2.0389785
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1030 3.2991999 -2.9151524 0 0.37786146 1.85126
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1035 3.2991999 -2.9342692 0 0.35874468 1.7465621
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1039 3.2991999 -2.9455865 0 0.34742741 1.6759239
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Loop time of 0.065309 on 1 procs for 39 steps with 800 atoms
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Minimization stats:
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E initial, next-to-last, final = -0.894852 -2.94392 -2.94559
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Gradient 2-norm init/final= 1841.9 22.7232
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Gradient inf-norm init/final= 264.563 6.74037
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Iterations = 39
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Force evaluations = 159
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Pair time (%) = 0.0471394 (72.179)
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Neigh time (%) = 0.00358057 (5.4825)
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Comm time (%) = 0.000929832 (1.42374)
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Outpt time (%) = 0.00789285 (12.0854)
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Other time (%) = 0.00576639 (8.82939)
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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: 324 ave 324 max 324 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7281 ave 7281 max 7281 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7281
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Ave neighs/atom = 9.10125
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Neighbor list builds = 11
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Dangerous builds = 0
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