forked from lijiext/lammps
68 lines
2.3 KiB
Groff
68 lines
2.3 KiB
Groff
LAMMPS (18 Feb 2013)
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# NaCl test problem for embedded atom method (EIM) potential
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units metal
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atom_style atomic
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boundary p p p
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lattice diamond 5.0
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Lattice spacing in x,y,z = 5 5 5
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read_data data.eim
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orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
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1 by 1 by 1 MPI processor grid
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2000 atoms
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2000 velocities
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pair_style eim
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pair_coeff * * Na Cl ffield.eim Na Cl
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neighbor 0.3 bin
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neigh_modify delay 0
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timestep 0.001
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thermo_style custom step pe pxx pyy pzz temp
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thermo 50
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velocity all create 1400.0 43454 dist gaussian mom yes
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fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
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#dump id all atom 100 dump.eim
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#dump 1 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 1 pad 3 element Na Cl
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run 500
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Memory usage per processor = 2.20266 Mbytes
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Step PotEng Pxx Pyy Pzz Temp
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0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
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50 -5773.8661 889.73924 898.43321 703.5365 891.68472
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100 -5742.8192 866.6183 817.86837 889.72898 838.77403
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150 -5738.752 -335.23317 -345.69716 -123.3196 900.54672
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200 -5704.2444 -172.01932 -508.83888 -654.45947 834.82705
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250 -5724.4679 375.50199 546.99196 405.29298 966.14585
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300 -5718.5442 428.47856 361.93998 752.00729 934.57116
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350 -5722.7694 -409.40162 -484.53168 42.702482 865.13075
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400 -5743.6862 173.43552 288.02324 107.96614 840.48912
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450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176
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500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129
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Loop time of 5.85191 on 1 procs for 500 steps with 2000 atoms
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Pair time (%) = 5.38647 (92.0463)
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Neigh time (%) = 0.367301 (6.2766)
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Comm time (%) = 0.0237942 (0.406605)
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Outpt time (%) = 0.000292301 (0.00499497)
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Other time (%) = 0.0740573 (1.26552)
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Nlocal: 2000 ave 2000 max 2000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 4194 ave 4194 max 4194 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 99537 ave 99537 max 99537 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 99537
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Ave neighs/atom = 49.7685
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Neighbor list builds = 89
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Dangerous builds = 10
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