108 lines
3.5 KiB
Groff
108 lines
3.5 KiB
Groff
LAMMPS (22 June 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 = 1.47247 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 5 -2.6248859 0 2.3657391 10.863748
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100 3.3056095 -0.90010417 0 2.3993073 34.161569
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200 3.3179673 -0.91237776 0 2.3993683 33.885931
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300 3.2898718 -0.88383768 0 2.3998656 34.100539
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400 3.3040789 -0.8979868 0 2.3998969 33.870872
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500 3.3858715 -0.98323293 0 2.39629 33.00502
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600 3.3016074 -0.89577327 0 2.3996436 34.094211
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700 3.3530108 -0.94642681 0 2.4002971 33.706316
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800 3.2765414 -0.87172188 0 2.398676 34.272332
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900 3.4086632 -1.003472 0 2.3988 32.603903
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1000 3.3011881 -0.89596181 0 2.3990365 34.054429
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Loop time of 1.1982 on 1 procs for 1000 steps with 800 atoms
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Pair time (%) = 0.771744 (64.4089)
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Neigh time (%) = 0.216457 (18.0653)
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Comm time (%) = 0.034888 (2.91171)
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Outpt time (%) = 0.051374 (4.28762)
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Other time (%) = 0.123732 (10.3265)
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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: 314 ave 314 max 314 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7777 ave 7777 max 7777 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7777
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Ave neighs/atom = 9.72125
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Neighbor list builds = 204
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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 = 1.96838 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 3.3011881 -0.89596181 0 2.3990365 34.054429
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1005 3.3011881 -2.4401696 0 0.85482874 12.041862
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1010 3.3011881 -2.7166328 0 0.5783655 7.1580172
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1015 3.3011881 -2.8220746 0 0.47292374 5.2831538
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1020 3.3011881 -2.8767531 0 0.41824521 4.4303385
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1025 3.3011881 -2.9059245 0 0.3890739 4.0379055
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1030 3.3011881 -2.9263769 0 0.36862144 3.7665159
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1033 3.3011881 -2.9347626 0 0.3602357 3.6756741
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Loop time of 0.181051 on 1 procs for 33 steps with 800 atoms
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Minimization stats:
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E initial, next-to-last, final = -0.895962 -2.93317 -2.93476
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Gradient 2-norm init/final= 1920.78 20.9248
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Gradient inf-norm init/final= 304.283 7.73109
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Iterations = 33
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Force evaluations = 134
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Pair time (%) = 0.1206 (66.6111)
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Neigh time (%) = 0.01161 (6.41256)
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Comm time (%) = 0.003518 (1.9431)
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Outpt time (%) = 0.025866 (14.2866)
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Other time (%) = 0.019457 (10.7467)
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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: 317 ave 317 max 317 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7334 ave 7334 max 7334 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7334
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Ave neighs/atom = 9.1675
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Neighbor list builds = 10
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Dangerous builds = 0
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