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 1 by 1 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 = 16.9211 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -10246.825 0 -10246.825 42.256089
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3000 479.39686 -10186.225 0 -10044.755 -454.82798
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Loop time of 10.4348 on 1 procs for 3000 steps with 100 atoms
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Performance: 6.210 ns/day, 3.865 hours/ns, 287.499 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 | 9.2216 | 9.2216 | 9.2216 | 0.0 | 88.37
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Neigh | 0.2757 | 0.2757 | 0.2757 | 0.0 | 2.64
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Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 0.15
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Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00
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Modify | 0.91782 | 0.91782 | 0.91782 | 0.0 | 8.80
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Other | | 0.004039 | | | 0.04
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Nlocal: 100 ave 100 max 100 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 598 ave 598 max 598 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3384 ave 3384 max 3384 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3384
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Ave neighs/atom = 33.84
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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: 0:00:10
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