forked from lijiext/lammps
87 lines
3.5 KiB
Groff
87 lines
3.5 KiB
Groff
LAMMPS (16 Mar 2018)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
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using 1 OpenMP thread(s) per MPI task
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# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
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units real
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atom_style charge
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read_data data.reax
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orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
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2 by 2 by 1 MPI processor grid
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reading atoms ...
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58 atoms
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#replicate 7 8 10
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replicate 7 8 5
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orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562)
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2 by 2 by 1 MPI processor grid
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16240 atoms
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Time spent = 0.000491619 secs
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velocity all create 300.0 9999
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pair_style reax
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WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49)
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pair_coeff * * ffield.reax 1 2 3 4
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timestep 0.1
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fix 2 all nve
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thermo 10
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thermo_style custom step temp ke pe pxx pyy pzz etotal
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run 100
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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 = 12
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ghost atom cutoff = 12
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binsize = 6, bins = 12 13 6
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair reax, perpetual
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attributes: half, newton off
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pair build: half/bin/newtoff
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stencil: half/bin/3d/newtoff
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 35.58 | 35.68 | 35.77 Mbytes
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Step Temp KinEng PotEng Pxx Pyy Pzz TotEng
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0 300 14521.612 -1616144.1 22296.712 -29858.677 5721.0922 -1601622.5
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10 298.98728 14472.591 -1616093.8 21955.847 -24067.094 7389.149 -1601621.3
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20 294.76158 14268.044 -1615890 19179.258 -10513.494 10789.925 -1601622
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30 288.56967 13968.323 -1615591.2 13854.38 5833.0219 13949.731 -1601622.9
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40 282.06725 13653.571 -1615278.2 6259.981 19406.327 14947.938 -1601624.7
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50 274.84112 13303.787 -1614931.9 -2009.6844 26964.334 13346.855 -1601628.1
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60 266.20153 12885.585 -1614519.8 -8441.1628 28485.533 10195.428 -1601634.2
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70 259.17085 12545.262 -1614184.2 -11426.992 24941.517 6572.295 -1601639
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80 259.73004 12572.33 -1614216.8 -10867.596 16928.464 3033.9024 -1601644.5
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90 269.2352 13032.431 -1614679 -7962.3097 4931.5336 -280.21988 -1601646.5
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100 280.67181 13586.024 -1615234.3 -3606.1482 -8769.8463 -2527.5874 -1601648.3
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Loop time of 97.054 on 4 procs for 100 steps with 16240 atoms
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Performance: 0.009 ns/day, 2695.944 hours/ns, 1.030 timesteps/s
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99.0% 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 | 94.83 | 95.764 | 96.883 | 9.2 | 98.67
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.16123 | 1.2801 | 2.2132 | 79.9 | 1.32
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Output | 0.00056076 | 0.00066662 | 0.00095987 | 0.0 | 0.00
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Modify | 0.0048354 | 0.0049006 | 0.0049515 | 0.1 | 0.01
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Other | | 0.004639 | | | 0.00
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Nlocal: 4060 ave 4080 max 4040 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 14972 ave 14992 max 14952 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 1.8135e+06 ave 1.82186e+06 max 1.80514e+06 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 7253988
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Ave neighs/atom = 446.674
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:01:38
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