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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1 by 1 by 1 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 = 9.86232 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -72201.565 0 -72201.565 -129.89248
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100 68.887452 -72075.82 0 -71878.898 22598.806
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Loop time of 47.9321 on 1 procs for 100 steps with 960 atoms
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Pair time (%) = 41.9124 (87.4412)
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Neigh time (%) = 0.252858 (0.527534)
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Comm time (%) = 0.0153484 (0.0320212)
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Outpt time (%) = 0.00529695 (0.0110509)
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Other time (%) = 5.74621 (11.9882)
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Nlocal: 960 ave 960 max 960 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 6708 ave 6708 max 6708 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 369164 ave 369164 max 369164 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 369164
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Ave neighs/atom = 384.546
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Neighbor list builds = 10
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Dangerous builds = 0
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