109 lines
3.6 KiB
Groff
109 lines
3.6 KiB
Groff
LAMMPS (1 Oct 2006)
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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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region box block 0 20 0 20 -0.1 0.1
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create_box 1 box
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Created 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
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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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dump_modify 1 scale no
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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 1.30303 on 1 procs for 1000 steps with 800 atoms
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Pair time (%) = 0.878404 (67.4122)
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Neigh time (%) = 0.219869 (16.8736)
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Comm time (%) = 0.035471 (2.72219)
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Outpt time (%) = 0.041925 (3.21749)
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Other time (%) = 0.127365 (9.7745)
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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 -2.4630946 0 0.83190371 11.52248
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1010 3.3011881 -2.7249285 0 0.57006988 7.0081459
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1015 3.3011881 -2.8249196 0 0.47007872 5.2407114
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1020 3.3011881 -2.8748561 0 0.42014222 4.4638989
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1025 3.3011881 -2.9048388 0 0.39015958 4.0705858
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1030 3.3011881 -2.9246339 0 0.37036444 3.8097613
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1035 3.3011881 -2.941932 0 0.35306633 3.6545452
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1036 3.3011881 -2.9434242 0 0.3515742 3.6268584
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Loop time of 0.255988 on 1 procs for 36 steps with 800 atoms
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Minimization stats:
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E initial, next-to-last, final = -0.895962 -2.94193 -2.94342
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Gradient 2-norm init/final= 1920.78 20.9992
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Gradient inf-norm init/final= 304.283 9.61216
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Iterations = 36
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Force evaluations = 177
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Pair time (%) = 0.182294 (71.2119)
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Neigh time (%) = 0.017308 (6.76125)
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Comm time (%) = 0.004652 (1.81727)
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Outpt time (%) = 0.028575 (11.1626)
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Other time (%) = 0.023159 (9.04691)
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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: 7295 ave 7295 max 7295 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7295
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Ave neighs/atom = 9.11875
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Neighbor list builds = 16
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Dangerous builds = 0
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