71 lines
2.1 KiB
Groff
71 lines
2.1 KiB
Groff
LAMMPS (5 Oct 2016)
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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 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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Reading potential file ffield.reax.Fe_O_C_H with DATE: 2011-02-18
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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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Neighbor list info ...
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2 neighbor list requests
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update every 10 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12
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ghost atom cutoff = 12
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binsize = 6 -> bins = 5 5 5
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Memory usage per processor = 17.7294 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 529.72301 -9636.7144 0 -9472.498 127.52152
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Loop time of 8.40814 on 1 procs for 3000 steps with 105 atoms
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Performance: 7.707 ns/day, 3.114 hours/ns, 356.797 timesteps/s
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99.2% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 7.3193 | 7.3193 | 7.3193 | 0.0 | 87.05
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Neigh | 0.29032 | 0.29032 | 0.29032 | 0.0 | 3.45
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Comm | 0.016032 | 0.016032 | 0.016032 | 0.0 | 0.19
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Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00
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Modify | 0.77846 | 0.77846 | 0.77846 | 0.0 | 9.26
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Other | | 0.004053 | | | 0.05
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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: 651 ave 651 max 651 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 not checked
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:08
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