forked from lijiext/lammps
51 lines
1.3 KiB
Groff
51 lines
1.3 KiB
Groff
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LAMMPS (18 Jan 2011)
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# REAX potential for ZnOH2 system
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# .....
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units real
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atom_style charge
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read_data data.ZnOH2
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orthogonal box = (0 0 0) to (25 25 25)
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1 by 2 by 2 processor grid
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105 atoms
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pair_style reax/c lmp_control
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pair_coeff * * ffield.reax.ZnOH 1 2 3
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neighbor 2 bin
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neigh_modify every 10 delay 0 check no
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fix 1 all nve
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fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
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fix 3 all temp/berendsen 500.0 500.0 100.0
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timestep 0.25
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dump 1 all atom 30 dump.reax.znoh
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run 3000
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Memory usage per processor = 3.12752 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -7900.2668 0 -7900.2668 60.076093
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3000 548.4473 -7938.3751 0 -7768.3542 -811.9332
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Loop time of 24.5601 on 4 procs for 3000 steps with 105 atoms
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Pair time (%) = 14.946 (60.855)
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Neigh time (%) = 0.0340881 (0.138795)
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Comm time (%) = 1.40431 (5.71784)
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Outpt time (%) = 0.0192205 (0.0782589)
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Other time (%) = 8.15644 (33.2101)
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Nlocal: 26.25 ave 45 max 15 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Nghost: 399 ave 509 max 295 min
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Histogram: 1 0 0 0 2 0 0 0 0 1
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Neighs: 1146.25 ave 2055 max 700 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Total # of neighbors = 4585
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Ave neighs/atom = 43.6667
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Neighbor list builds = 300
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Dangerous builds = 0
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