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 Fe/O/H 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.FeOH3
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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.Fe_O_C_H 2 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.feoh
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run 3000
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Memory usage per processor = 3.16114 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -9715.3326 0 -9715.3326 -139.61126
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3000 527.2578 -9636.206 0 -9472.7539 63.147298
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Loop time of 26.1413 on 1 procs for 3000 steps with 105 atoms
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Pair time (%) = 23.9754 (91.7144)
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Neigh time (%) = 0.122616 (0.46905)
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Comm time (%) = 0.048074 (0.1839)
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Outpt time (%) = 0.018285 (0.0699468)
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Other time (%) = 1.97698 (7.56267)
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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: 647 ave 647 max 647 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3389 ave 3389 max 3389 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3389
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Ave neighs/atom = 32.2762
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Neighbor list builds = 300
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Dangerous builds = 0
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