forked from lijiext/lammps
95 lines
3.4 KiB
Groff
95 lines
3.4 KiB
Groff
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LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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# NaCl test problem for embedded atom method (EIM) potential
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units metal
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atom_style atomic
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boundary p p p
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lattice diamond 5.0
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Lattice spacing in x,y,z = 5 5 5
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read_data data.eim
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orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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2000 atoms
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reading velocities ...
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2000 velocities
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pair_style eim
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pair_coeff * * Na Cl ffield.eim Na Cl
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Reading potential file ffield.eim with DATE: 2010-08-31
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neighbor 0.3 bin
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neigh_modify delay 0
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timestep 0.001
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thermo_style custom step pe pxx pyy pzz temp
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thermo 50
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velocity all create 1400.0 43454 dist gaussian mom yes
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fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
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#dump id all atom 100 dump.eim
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#dump 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3 element Na Cl
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#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3 element Na Cl
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run 500
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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 = 10 10 10
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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) = 3.051 | 3.051 | 3.051 Mbytes
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Step PotEng Pxx Pyy Pzz Temp
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0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
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50 -5773.8755 1024.91 1034.0269 838.0568 891.54632
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100 -5742.8536 806.6806 769.72456 836.8687 838.72572
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150 -5738.7736 -355.86552 -362.389 -155.34159 900.47212
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200 -5704.2318 -227.29937 -538.51196 -762.1005 834.64611
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250 -5724.4788 502.49466 657.68817 529.01376 966.07978
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300 -5718.6085 457.03928 186.13362 725.43587 934.80653
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350 -5722.7713 -318.51677 -377.15809 125.76892 865.12488
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400 -5743.7387 -2.3555301 61.330533 -402.22943 840.67167
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450 -5751.2518 -437.13614 -374.77859 236.60865 743.10367
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500 -5780.5268 -750.96919 -793.62966 -1722.9652 712.74134
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Loop time of 1.79017 on 4 procs for 500 steps with 2000 atoms
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Performance: 24.132 ns/day, 0.995 hours/ns, 279.303 timesteps/s
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98.3% 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 | 1.5775 | 1.584 | 1.5959 | 0.6 | 88.48
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Neigh | 0.10838 | 0.10882 | 0.10955 | 0.1 | 6.08
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Comm | 0.050677 | 0.062797 | 0.069371 | 2.9 | 3.51
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Output | 0.00031972 | 0.00056875 | 0.0013139 | 0.0 | 0.03
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Modify | 0.027115 | 0.02819 | 0.028965 | 0.4 | 1.57
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Other | | 0.005774 | | | 0.32
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Nlocal: 500 ave 501 max 499 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 2180.25 ave 2183 max 2177 min
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Histogram: 1 0 0 0 0 1 1 0 0 1
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Neighs: 24862.8 ave 25154 max 24659 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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Total # of neighbors = 99451
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Ave neighs/atom = 49.7255
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Neighbor list builds = 90
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Dangerous builds = 10
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Total wall time: 0:00:01
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