forked from lijiext/lammps
86 lines
2.9 KiB
Groff
86 lines
2.9 KiB
Groff
LAMMPS (8 Apr 2021)
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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 atomic
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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 1 box
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Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (16.795962 16.795962 16.795962)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 4000 atoms
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create_atoms CPU = 0.001 seconds
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mass 1 1.0
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velocity all create 3.0 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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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 250
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Neighbor list info ...
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update every 20 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 12 12 12
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, 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) = 2.706 | 2.706 | 2.706 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 3 -6.7733681 0 -2.2744931 -3.7033504
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50 1.6842865 -4.8082494 0 -2.2824513 5.5666131
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100 1.6712577 -4.7875609 0 -2.281301 5.6613913
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150 1.6444751 -4.7471034 0 -2.2810074 5.8614211
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200 1.6471542 -4.7509053 0 -2.2807916 5.8805431
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250 1.6645597 -4.7774327 0 -2.2812174 5.7526089
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Loop time of 0.490832 on 4 procs for 250 steps with 4000 atoms
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Performance: 220034.754 tau/day, 509.340 timesteps/s
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96.7% 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 | 0.35932 | 0.37256 | 0.38746 | 1.9 | 75.90
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Neigh | 0.035928 | 0.038449 | 0.042344 | 1.3 | 7.83
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Comm | 0.053452 | 0.068917 | 0.08485 | 5.3 | 14.04
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Output | 0.00015545 | 0.00023746 | 0.00047684 | 0.0 | 0.05
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Modify | 0.0096958 | 0.0097951 | 0.0098989 | 0.1 | 2.00
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Other | | 0.0008721 | | | 0.18
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Nlocal: 1000.00 ave 1008 max 987 min
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Histogram: 1 0 0 0 0 0 1 0 1 1
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Nghost: 2711.25 ave 2728 max 2693 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Neighs: 37947.0 ave 38966 max 37338 min
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Histogram: 1 1 0 1 0 0 0 0 0 1
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Total # of neighbors = 151788
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Ave neighs/atom = 37.947000
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Neighbor list builds = 12
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Dangerous builds not checked
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Total wall time: 0:00:00
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