79 lines
2.7 KiB
Groff
79 lines
2.7 KiB
Groff
LAMMPS (9 Oct 2020)
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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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Reading data file ...
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orthogonal box = (-0.5 -0.5 -0.5) to (71.580002 143.66000 71.580002)
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1 by 1 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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read_data CPU = 0.024 seconds
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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) = 17.74 | 17.74 | 17.74 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 -91997.39 -4127.237 -4160.9799 -4169.0581 944.09785
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Loop time of 10.3731 on 1 procs for 100 steps with 32000 atoms
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Performance: 0.416 ns/day, 57.628 hours/ns, 9.640 timesteps/s
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99.9% CPU use with 1 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 | 8.8937 | 8.8937 | 8.8937 | 0.0 | 85.74
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Neigh | 1.344 | 1.344 | 1.344 | 0.0 | 12.96
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Comm | 0.028207 | 0.028207 | 0.028207 | 0.0 | 0.27
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Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00
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Modify | 0.093584 | 0.093584 | 0.093584 | 0.0 | 0.90
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Other | | 0.0134 | | | 0.13
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Nlocal: 32000.0 ave 32000 max 32000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 21505.0 ave 21505 max 21505 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1.58387e+06 ave 1.58387e+06 max 1.58387e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1583871
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Ave neighs/atom = 49.495969
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Neighbor list builds = 37
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Dangerous builds = 12
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Total wall time: 0:00:10
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