forked from lijiext/lammps
55 lines
1.4 KiB
Groff
55 lines
1.4 KiB
Groff
LAMMPS (1 Feb 2014)
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# REAX potential for VOH 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.VOH
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orthogonal box = (0 0 0) to (25 25 25)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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100 atoms
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pair_style reax/c lmp_control
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pair_coeff * * ffield.reax.V_O_C_H H C O V
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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.voh
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run 3000
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Memory usage per processor = 11.277 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -10246.825 0 -10246.825 42.256091
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3000 470.82008 -10184.008 0 -10045.069 -743.16301
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Loop time of 4.36637 on 4 procs for 3000 steps with 100 atoms
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Pair time (%) = 3.21483 (73.6271)
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Neigh time (%) = 0.142588 (3.26559)
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Comm time (%) = 0.0947427 (2.16983)
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Outpt time (%) = 1.96695e-05 (0.000450478)
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Other time (%) = 0.914186 (20.937)
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Nlocal: 25 ave 39 max 11 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Nghost: 368.25 ave 449 max 282 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Neighs: 1081 ave 1819 max 421 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Total # of neighbors = 4324
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Ave neighs/atom = 43.24
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Neighbor list builds = 300
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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