109 lines
3.6 KiB
Groff
109 lines
3.6 KiB
Groff
LAMMPS (12 Feb 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 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
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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 = 1.44958 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 3.3016075 -0.89577331 0 2.3996436 34.094211
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700 3.3530103 -0.94642636 0 2.4002971 33.706321
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800 3.2765339 -0.87171428 0 2.3986761 34.272397
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900 3.4084164 -1.0031926 0 2.398833 32.606983
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1000 3.3077995 -0.90272314 0 2.3988743 33.989676
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Loop time of 0.377246 on 4 procs for 1000 steps with 800 atoms
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Pair time (%) = 0.098482 (26.1055)
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Neigh time (%) = 0.0318925 (8.45403)
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Comm time (%) = 0.175421 (46.5006)
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Outpt time (%) = 0.0234827 (6.22477)
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Other time (%) = 0.0479671 (12.7151)
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Nlocal: 200 ave 202 max 198 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Nghost: 170.75 ave 175 max 167 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Neighs: 1943 ave 1984 max 1900 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Total # of neighbors = 7772
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Ave neighs/atom = 9.715
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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 = 1.90765 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 3.3077995 -0.90272314 0 2.3988743 33.989676
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1005 3.3077995 -2.4464146 0 0.85518281 11.813681
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1010 3.3077995 -2.722905 0 0.5786924 7.0572259
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1015 3.3077995 -2.8240967 0 0.47750069 5.2719814
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1020 3.3077995 -2.8735068 0 0.42809061 4.4936467
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1025 3.3077995 -2.9038631 0 0.39773429 4.0902371
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1030 3.3077995 -2.9235394 0 0.37805797 3.8445956
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1035 3.3077995 -2.9410562 0 0.36054119 3.6772327
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1038 3.3077995 -2.9486794 0 0.35291801 3.5714315
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Loop time of 0.0975236 on 4 procs for 38 steps with 800 atoms
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Minimization stats:
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E initial, next-to-last, final = -0.902723 -2.94694 -2.94868
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Gradient 2-norm init/final= 1904.03 22.323
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Gradient inf-norm init/final= 304.285 10.0504
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Iterations = 38
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Force evaluations = 185
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Pair time (%) = 0.0225257 (23.0977)
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Neigh time (%) = 0.00271821 (2.78723)
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Comm time (%) = 0.0309407 (31.7263)
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Outpt time (%) = 0.0167403 (17.1654)
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Other time (%) = 0.0245988 (25.2234)
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Nlocal: 200 ave 201 max 198 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Nghost: 171 ave 173 max 168 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Neighs: 1817.75 ave 1834 max 1805 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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Total # of neighbors = 7271
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Ave neighs/atom = 9.08875
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Neighbor list builds = 17
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Dangerous builds = 0
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