forked from lijiext/lammps
51 lines
1.3 KiB
Groff
51 lines
1.3 KiB
Groff
LAMMPS (18 Jan 2011)
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# REAX potential for high energy CHON systems
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# .....
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units real
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atom_style charge
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read_data data.RDX
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orthogonal box = (0 0 0) to (25 25 25)
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1 by 1 by 1 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.rdx 2 1 3 4
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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.rdx
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run 3000
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Memory usage per processor = 3.16963 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -10197.932 0 -10197.932 38.347492
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3000 507.54195 -10090.701 0 -9933.3613 548.17543
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Loop time of 49.7786 on 1 procs for 3000 steps with 105 atoms
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Pair time (%) = 47.1977 (94.8153)
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Neigh time (%) = 0.111814 (0.224622)
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Comm time (%) = 0.0492859 (0.0990101)
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Outpt time (%) = 0.0182638 (0.0366901)
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Other time (%) = 2.40152 (4.8244)
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Nlocal: 105 ave 105 max 105 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 645 ave 645 max 645 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3063 ave 3063 max 3063 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3063
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Ave neighs/atom = 29.1714
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Neighbor list builds = 300
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Dangerous builds = 0
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