forked from lijiext/lammps
78 lines
2.7 KiB
Groff
78 lines
2.7 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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# EIM benchmark
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# if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single
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# crystal can be annealed to the correct NaCl type of NaCl polycrystals
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units metal
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atom_style atomic
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read_data data.eim
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orthogonal box = (-0.5 -0.5 -0.5) to (71.58 143.66 71.58)
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1 by 4 by 1 MPI processor grid
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reading atoms ...
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32000 atoms
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reading velocities ...
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32000 velocities
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pair_style eim
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pair_coeff * * Na Cl ffield.eim Na Cl
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neighbor 0.3 bin
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neigh_modify delay 0 every 1
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timestep 0.0005
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thermo_style custom step pe pxx pyy pzz temp
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velocity all create 1400.0 43454 dist gaussian mom yes
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fix int all npt temp 1400.0 1400.0 0.1 aniso 0.0 0.0 0.1
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# anneal in much longer run
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#fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
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run 100
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 7.906
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ghost atom cutoff = 7.906
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binsize = 3.953, bins = 19 37 19
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair eim, 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) = 7.285 | 7.285 | 7.285 Mbytes
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Step PotEng Pxx Pyy Pzz Temp
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0 -90567.58 -117883.6 -118039.81 -117894.07 1400
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100 -91997.012 -4104.7052 -4138.276 -4145.8936 944.10136
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Loop time of 3.12061 on 4 procs for 100 steps with 32000 atoms
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Performance: 1.384 ns/day, 17.337 hours/ns, 32.045 timesteps/s
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98.8% 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 | 2.6504 | 2.6583 | 2.6685 | 0.5 | 85.18
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Neigh | 0.36996 | 0.37847 | 0.39396 | 1.5 | 12.13
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Comm | 0.037041 | 0.040586 | 0.04504 | 1.4 | 1.30
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Output | 7.081e-05 | 8.75e-05 | 0.00012994 | 0.0 | 0.00
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Modify | 0.029286 | 0.035978 | 0.047942 | 3.9 | 1.15
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Other | | 0.007206 | | | 0.23
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Nlocal: 8000 ave 8000 max 8000 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 9460.25 ave 9469 max 9449 min
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Histogram: 1 0 0 0 0 1 0 1 0 1
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Neighs: 395975 ave 397239 max 394616 min
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Histogram: 1 0 0 1 0 0 0 1 0 1
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Total # of neighbors = 1583901
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Ave neighs/atom = 49.4969
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Neighbor list builds = 37
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Dangerous builds = 12
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Total wall time: 0:00:03
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