forked from lijiext/lammps
61 lines
1.9 KiB
Groff
61 lines
1.9 KiB
Groff
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LAMMPS (10 Jan 2012)
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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 MPI 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 = 4.99306 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -636.38121 0 -636.38121 -76571.819
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10 1807.8862 -666.21959 0 -636.54126 -150571.49
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20 1932.4467 -668.2581 0 -636.53498 -120223.52
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30 1951.3652 -668.58139 0 -636.54771 -100508.4
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40 2172.5974 -672.22715 0 -636.5617 -110753.34
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50 2056.9149 -670.33108 0 -636.56468 -105418.07
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60 1947.9564 -668.52788 0 -636.55015 -111413.04
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70 1994.7712 -669.28849 0 -636.54225 -109645.76
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80 2126.0903 -671.43755 0 -636.53557 -97475.831
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90 2065.755 -670.4349 0 -636.52338 -95858.837
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100 2051.4553 -670.20799 0 -636.53122 -107068.9
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Loop time of 0.03332 on 4 procs for 100 steps with 128 atoms
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Pair time (%) = 0.0281992 (84.6316)
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Neigh time (%) = 0.000612736 (1.83895)
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Comm time (%) = 0.00279725 (8.39511)
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Outpt time (%) = 0.00148147 (4.44621)
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Other time (%) = 0.000229299 (0.688174)
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Nlocal: 32 ave 36 max 30 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Nghost: 293.75 ave 305 max 285 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Neighs: 381.5 ave 413 max 334 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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FullNghs: 763 ave 866 max 678 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Total # of neighbors = 3052
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Ave neighs/atom = 23.8438
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Neighbor list builds = 10
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Dangerous builds = 10
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