121 lines
5.0 KiB
Groff
121 lines
5.0 KiB
Groff
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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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 = 1.6795962 1.6795962 1.6795962
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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 (16.795962 16.795962 16.795962)
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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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using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
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create_atoms CPU = 0.000 seconds
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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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Setting atom values ...
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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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Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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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 = 1.0125082
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Dispersion estimated relative force accuracy = 1.0125082
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using double precision FFTW3
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3d grid and FFT values/proc = 294 4
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Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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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
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 4.293 | 4.424 | 4.655 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 52.509395 0 69.931491 142.6933 4738.2137
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250 13.536262 48.330072 0 68.629389 133.91619 4738.2137
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300 12.620066 50.328874 0 69.25424 132.46908 4738.2137
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350 14.514428 50.102816 0 71.869016 143.37224 4738.2137
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400 12.348652 49.810405 0 68.328752 130.3274 4738.2137
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450 13.800185 50.987433 0 71.682536 144.38181 4738.2137
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500 13.255019 50.64398 0 70.521538 138.24387 4738.2137
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Loop time of 3.81152 on 4 procs for 500 steps with 4000 atoms
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Performance: 56670.269 tau/day, 131.181 timesteps/s, 524.725 katom-step/s
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98.4% 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 | 0.55832 | 1.1319 | 1.6826 | 48.2 | 29.70
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Kspace | 0.40554 | 1.6212 | 2.7162 | 80.5 | 42.53
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Neigh | 0.25726 | 0.85075 | 1.6088 | 63.7 | 22.32
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Comm | 0.079895 | 0.17554 | 0.24986 | 17.5 | 4.61
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Output | 0.00035922 | 0.00041828 | 0.00044719 | 0.0 | 0.01
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Modify | 0.02199 | 0.024073 | 0.026861 | 1.3 | 0.63
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Other | | 0.007582 | | | 0.20
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Nlocal: 1000 ave 1995 max 227 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Nghost: 7601 ave 9326 max 5900 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 127284 ave 212972 max 45553 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 509136
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Ave neighs/atom = 127.284
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Neighbor list builds = 124
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Dangerous builds = 97
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Total wall time: 0:00:03
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