forked from lijiext/lammps
71 lines
2.1 KiB
Groff
71 lines
2.1 KiB
Groff
LAMMPS (5 Oct 2016)
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# REAX potential for VOH 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.VOH
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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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100 atoms
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pair_style reax/c lmp_control
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pair_coeff * * ffield.reax.V_O_C_H H C O V
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Reading potential file ffield.reax.V_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.voh
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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 = 12.1769 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -10246.825 0 -10246.825 42.256092
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3000 518.1493 -10196.234 0 -10043.328 -334.5971
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Loop time of 5.59178 on 4 procs for 3000 steps with 100 atoms
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Performance: 11.588 ns/day, 2.071 hours/ns, 536.502 timesteps/s
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99.1% CPU use with 4 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 | 4.2807 | 4.3532 | 4.398 | 2.1 | 77.85
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Neigh | 0.12328 | 0.14561 | 0.16815 | 4.2 | 2.60
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Comm | 0.051619 | 0.097282 | 0.1697 | 14.1 | 1.74
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Output | 1.7881e-05 | 1.9372e-05 | 2.3842e-05 | 0.1 | 0.00
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Modify | 0.9701 | 0.99258 | 1.0148 | 1.6 | 17.75
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Other | | 0.003097 | | | 0.06
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Nlocal: 25 ave 38 max 11 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Nghost: 368.25 ave 449 max 283 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Neighs: 1084.5 ave 1793 max 418 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Total # of neighbors = 4338
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Ave neighs/atom = 43.38
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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: 0:00:05
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