forked from lijiext/lammps
87 lines
3.3 KiB
Groff
87 lines
3.3 KiB
Groff
LAMMPS (8 Mar 2018)
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using 1 OpenMP thread(s) per MPI task
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#ci-reax potential for CH systems with tabulated ZBL correction
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atom_style charge
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units real
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read_data CH4.dat
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orthogonal box = (0 0 0) to (20 20 20)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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315 atoms
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reading velocities ...
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315 velocities
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pair_style hybrid/overlay reax/c control checkqeq no table linear 11000
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pair_coeff * * reax/c ffield.ci-reax.CH C H
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Reading potential file ffield.ci-reax.CH with DATE: 2017-11-20
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pair_coeff 1 1 table ci-reaxFF_ZBL.dat CC_cireaxFF
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WARNING: 2 of 10000 force values in table are inconsistent with -dE/dr.
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Should only be flagged at inflection points (../pair_table.cpp:481)
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pair_coeff 1 2 table ci-reaxFF_ZBL.dat CH_cireaxFF
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WARNING: 2 of 11000 force values in table are inconsistent with -dE/dr.
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Should only be flagged at inflection points (../pair_table.cpp:481)
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pair_coeff 2 2 table ci-reaxFF_ZBL.dat HH_cireaxFF
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WARNING: 2 of 6000 force values in table are inconsistent with -dE/dr.
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Should only be flagged at inflection points (../pair_table.cpp:481)
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timestep 0.25
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fix 1 all nve
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fix 2 all temp/berendsen 500.0 500.0 100.0
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#dump 1 all atom 30 dump.ci-reax.lammpstrj
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run 3000
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WARNING: Total cutoff < 2*bond cutoff. May need to use an increased neighbor list skin. (../pair_reaxc.cpp:392)
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 9.5
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ghost atom cutoff = 9.5
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binsize = 4.75, bins = 5 5 5
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair reax/c, perpetual
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attributes: half, newton off, ghost
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pair build: half/bin/newtoff/ghost
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stencil: half/ghost/bin/3d/newtoff
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bin: standard
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(2) pair table, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 24.48 | 25.61 | 27.27 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 508.42043 -28736.654 0 -28260.785 1678.3276
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3000 480.41333 -28707.835 0 -28258.181 -3150.0762
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Loop time of 24.7034 on 4 procs for 3000 steps with 315 atoms
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Performance: 2.623 ns/day, 9.149 hours/ns, 121.441 timesteps/s
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95.8% CPU use with 4 MPI tasks x 1 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 | 18.945 | 21.367 | 24.046 | 39.3 | 86.49
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Neigh | 0.1456 | 0.15254 | 0.16101 | 1.6 | 0.62
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Comm | 0.39168 | 3.0859 | 5.5185 | 103.9 | 12.49
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Output | 3.5763e-05 | 4.065e-05 | 5.2452e-05 | 0.0 | 0.00
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Modify | 0.05831 | 0.068811 | 0.077666 | 2.9 | 0.28
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Other | | 0.0292 | | | 0.12
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Nlocal: 78.75 ave 96 max 65 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Nghost: 1233 ave 1348 max 1116 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Neighs: 9467.25 ave 12150 max 7160 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Total # of neighbors = 37869
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Ave neighs/atom = 120.219
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Neighbor list builds = 37
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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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Total wall time: 0:00:24
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