55 lines
1.4 KiB
Groff
55 lines
1.4 KiB
Groff
LAMMPS (1 Feb 2014)
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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 2 by 2 MPI processor grid
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reading atoms ...
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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 H O Fe
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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 = 11.4214 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 525.49762 -9635.4571 0 -9472.5506 115.12726
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Loop time of 3.92556 on 4 procs for 3000 steps with 105 atoms
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Pair time (%) = 2.93981 (74.8889)
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Neigh time (%) = 0.16493 (4.20144)
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Comm time (%) = 0.10089 (2.57008)
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Outpt time (%) = 2.30074e-05 (0.000586091)
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Other time (%) = 0.719909 (18.339)
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Nlocal: 26.25 ave 34 max 12 min
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Histogram: 1 0 0 0 0 0 0 1 1 1
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Nghost: 408 ave 462 max 347 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Neighs: 1108.5 ave 1418 max 453 min
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Histogram: 1 0 0 0 0 0 0 1 0 2
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Total # of neighbors = 4434
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Ave neighs/atom = 42.2286
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Neighbor list builds = 300
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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