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 AuO 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.AuO
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orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025)
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2 by 1 by 2 MPI processor grid
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reading atoms ...
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960 atoms
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pair_style reax/c lmp_control
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pair_coeff * * ffield.reax.AuO O Au
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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.auo
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run 100
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Memory usage per processor = 84.6159 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -72201.743 0 -72201.743 -166.19729
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100 69.043332 -72076.31 0 -71878.942 22702.488
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Loop time of 6.28791 on 4 procs for 100 steps with 960 atoms
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Pair time (%) = 5.49054 (87.319)
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Neigh time (%) = 0.240415 (3.82344)
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Comm time (%) = 0.0205393 (0.326648)
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Outpt time (%) = 2.40207e-05 (0.000382014)
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Other time (%) = 0.536393 (8.53055)
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Nlocal: 240 ave 240 max 240 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 3981 ave 3981 max 3981 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 105979 ave 105979 max 105979 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 423916
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Ave neighs/atom = 441.579
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Neighbor list builds = 10
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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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