forked from lijiext/lammps
118 lines
4.3 KiB
Groff
118 lines
4.3 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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# 3d Lennard-Jones melt
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units lj
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#atom_style charge
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processors * 1 1
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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region box block 0 10 0 10 0 10
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create_box 3 box
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Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
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2 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 4000 atoms
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Time spent = 0.000510931 secs
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mass * 1.0
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region long block 3 6 0 10 0 10
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set region long type 2
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1400 settings made for type
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#set type 1:2 charge 0.0
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velocity all create 1.0 87287
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pair_style lj/long/coul/long long off 2.5
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pair_coeff * * 1.0 1.0 2.5
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pair_coeff * 2 1.0 1.0 5.0
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kspace_style pppm/disp 1.0e-4
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kspace_modify gewald/disp 0.1
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neighbor 0.3 bin
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neigh_modify every 2 delay 4 check yes
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group fast type 1
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2600 atoms in group fast
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group slow type 2
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1400 atoms in group slow
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fix 0 all balance 20 1.0 shift x 5 1.0 weight group 2 fast 1.0 slow 2.0 weight time 0.66
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fix 1 all nve
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#dump id all atom 50 dump.melt
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#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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thermo 50
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run 500
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PPPMDisp initialization ...
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Dispersion G vector (1/distance) = 0.1
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Dispersion grid = 2 2 2
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Dispersion stencil order = 5
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Dispersion estimated absolute RMS force accuracy = 1.01251
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Dispersion estimated absolute real space RMS force accuracy = 1.01251
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Dispersion estimated absolute kspace RMS force accuracy = 7.29446e-07
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Disperion estimated relative force accuracy = 1.01251
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using double precision FFTs
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3d grid and FFT values/proc dispersion = 294 4
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Neighbor list info ...
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update every 2 steps, delay 4 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 5.3
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ghost atom cutoff = 5.3
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binsize = 2.65, bins = 7 7 7
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/long/coul/long, 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) = 4.846 | 5.014 | 5.182 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1 52.148338 0 53.647963 94.09503 4738.2137
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50 17.747599 42.836975 0 69.451719 143.44398 4738.2137
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100 9.0390947 49.78615 0 63.341402 117.79296 4738.2137
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150 13.456072 47.810527 0 67.989589 140.52068 4738.2137
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200 11.358932 52.542448 0 69.576586 142.87196 4738.2137
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250 13.204593 48.601437 0 68.403375 134.97484 4738.2137
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300 12.061996 50.642194 0 68.730665 133.27077 4738.2137
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350 14.107163 50.201375 0 71.356829 143.54662 4738.2137
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400 12.053939 50.221116 0 68.297504 132.01999 4738.2137
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450 13.523963 50.829687 0 71.11056 143.8183 4738.2137
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500 13.135822 50.150114 0 69.848921 137.26364 4738.2137
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Loop time of 6.95261 on 2 procs for 500 steps with 4000 atoms
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Performance: 31067.471 tau/day, 71.915 timesteps/s
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99.5% CPU use with 2 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 | 2.8521 | 3.0997 | 3.3472 | 14.1 | 44.58
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Kspace | 1.1859 | 1.303 | 1.4202 | 10.3 | 18.74
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Neigh | 2.2324 | 2.387 | 2.5417 | 10.0 | 34.33
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Comm | 0.1003 | 0.12513 | 0.14996 | 7.0 | 1.80
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Output | 0.00033641 | 0.00036693 | 0.00039744 | 0.0 | 0.01
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Modify | 0.026408 | 0.02737 | 0.028331 | 0.6 | 0.39
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Other | | 0.009989 | | | 0.14
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Nlocal: 2000 ave 2316 max 1684 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 9543.5 ave 9675 max 9412 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 254445 ave 276022 max 232868 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 508890
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Ave neighs/atom = 127.222
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Neighbor list builds = 124
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Dangerous builds = 97
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Total wall time: 0:00:06
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