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 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 processor grid
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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 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.auo
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run 100
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Memory usage per processor = 5.18368 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -72201.565 0 -72201.565 -129.90134
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100 68.887528 -72075.82 0 -71878.899 22598.686
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Loop time of 42.8697 on 4 procs for 100 steps with 960 atoms
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Pair time (%) = 37.8474 (88.2849)
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Neigh time (%) = 0.0749036 (0.174724)
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Comm time (%) = 1.0132 (2.36345)
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Outpt time (%) = 0.00368738 (0.00860138)
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Other time (%) = 3.93044 (9.16835)
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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: 105988 ave 105988 max 105988 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 423952
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Ave neighs/atom = 441.617
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Neighbor list builds = 10
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Dangerous builds = 0
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