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 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.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 = 3.12657 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 507.16511 -10090.577 0 -9933.3534 520.87142
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Loop time of 52.5856 on 4 procs for 3000 steps with 105 atoms
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Pair time (%) = 35.3037 (67.1356)
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Neigh time (%) = 0.0323967 (0.0616075)
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Comm time (%) = 1.76248 (3.35164)
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Outpt time (%) = 0.0193251 (0.0367498)
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Other time (%) = 15.4678 (29.4144)
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Nlocal: 26.25 ave 46 max 8 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Nghost: 399.5 ave 512 max 288 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Neighs: 1011.25 ave 1818 max 421 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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Total # of neighbors = 4045
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Ave neighs/atom = 38.5238
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Neighbor list builds = 300
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Dangerous builds = 0
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