mirror of https://github.com/lammps/lammps.git
118 lines
4.3 KiB
Groff
118 lines
4.3 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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# 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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4 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 = 0.000432491 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) = 4.291 | 4.423 | 4.656 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 17.850656 42.620113 0 69.389403 142.80556 4738.2137
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100 9.4607189 49.700118 0 63.887649 117.51739 4738.2137
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150 13.992056 47.731988 0 68.714825 140.56926 4738.2137
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200 11.617635 52.509394 0 69.93149 142.6933 4738.2137
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250 13.536287 48.33108 0 68.630434 133.91794 4738.2137
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300 12.619985 50.328139 0 69.253384 132.46719 4738.2137
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350 14.497923 50.092405 0 71.833853 143.39356 4738.2137
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400 12.228079 50.202361 0 68.539894 131.75614 4738.2137
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450 14.01349 50.908526 0 71.923506 144.25732 4738.2137
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500 13.277341 50.381613 0 70.292644 137.20282 4738.2137
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Loop time of 6.17838 on 4 procs for 500 steps with 4000 atoms
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Performance: 34960.628 tau/day, 80.927 timesteps/s
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93.3% 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 | 0.74813 | 1.6453 | 2.5052 | 65.7 | 26.63
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Kspace | 1.036 | 2.9098 | 4.5974 | 94.8 | 47.10
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Neigh | 0.27464 | 1.2099 | 2.4155 | 84.8 | 19.58
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Comm | 0.1711 | 0.36843 | 0.5217 | 25.2 | 5.96
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Output | 0.00052595 | 0.0053349 | 0.0074508 | 3.8 | 0.09
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Modify | 0.023363 | 0.027308 | 0.032521 | 2.3 | 0.44
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Other | | 0.01228 | | | 0.20
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Nlocal: 1000 ave 2002 max 241 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Nghost: 7608 ave 9312 max 5850 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 127345 ave 211903 max 47616 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 509381
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Ave neighs/atom = 127.345
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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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