forked from lijiext/lammps
61 lines
1.9 KiB
Groff
61 lines
1.9 KiB
Groff
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LAMMPS (21 May 2008)
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# Test of MEAM potential for SiC system
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units metal
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boundary p p p
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atom_style atomic
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read_data data.meam
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orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
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1 by 2 by 2 processor grid
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128 atoms
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pair_style meam
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pair_coeff * * library.meam Si C SiC.meam Si C
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neighbor 0.3 bin
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neigh_modify delay 10
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fix 1 all nve
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thermo 10
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timestep 0.001
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dump 1 all atom 10 dump.meam
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run 100
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Memory usage per processor = 4.51984 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -636.93784 0 -636.93784 -76401.859
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10 1777.5718 -666.27518 0 -637.0945 -150596.32
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20 1908.6646 -668.42203 0 -637.08932 -120846.06
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30 1937.3373 -668.90047 0 -637.09706 -101367.81
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40 2110.906 -671.75978 0 -637.10706 -110475.14
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50 2057.8682 -670.89589 0 -637.11385 -107817.44
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60 1887.9614 -668.08977 0 -637.09693 -108906.46
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70 2036.4427 -670.53667 0 -637.10635 -113836.91
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80 2111.2748 -671.75001 0 -637.09124 -100964.78
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90 2087.3167 -671.34241 0 -637.07694 -95316.087
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100 1990.2171 -669.74712 0 -637.07564 -97755.737
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Loop time of 0.143319 on 4 procs for 100 steps with 128 atoms
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Pair time (%) = 0.100818 (70.3452)
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Neigh time (%) = 0.00115442 (0.805489)
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Comm time (%) = 0.0315838 (22.0374)
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Outpt time (%) = 0.00841707 (5.87294)
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Other time (%) = 0.00134581 (0.93903)
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Nlocal: 32 ave 35 max 29 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Nghost: 292.25 ave 307 max 279 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Neighs: 384.25 ave 432 max 327 min
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Histogram: 1 0 0 0 1 0 0 1 0 1
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FullNghs: 768.5 ave 859 max 657 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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Total # of neighbors = 3074
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Ave neighs/atom = 24.0156
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Neighbor list builds = 10
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Dangerous builds = 10
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