forked from lijiext/lammps
86 lines
2.8 KiB
Groff
86 lines
2.8 KiB
Groff
LAMMPS (22 Aug 2018)
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# 3d Lennard-Jones melt - no client/server mode
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variable x index 5
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variable y index 5
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variable z index 5
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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 = 1.6796 1.6796 1.6796
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region box block 0 $x 0 $y 0 $z
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region box block 0 5 0 $y 0 $z
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region box block 0 5 0 5 0 $z
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region box block 0 5 0 5 0 5
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create_box 1 box
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Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
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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 500 atoms
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Time spent = 0.000656843 secs
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mass 1 1.0
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velocity all create 1.44 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 delay 0 every 1 check yes
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fix 1 all nve
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# same with NPT
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#fix 1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0
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thermo 10
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run 50
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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 = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 6 6 6
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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) = 3.109 | 3.109 | 3.109 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733681 0 -4.6176881 -5.0221006
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10 1.1347688 -6.3153532 0 -4.6166043 -2.6072847
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20 0.628166 -5.5624945 0 -4.62213 1.0186262
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30 0.73767593 -5.7297655 0 -4.6254647 0.49629637
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40 0.69517962 -5.6660345 0 -4.6253506 0.69303877
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50 0.70150496 -5.6761362 0 -4.6259832 0.59551518
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Loop time of 0.0131519 on 4 procs for 50 steps with 500 atoms
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Performance: 1642350.242 tau/day, 3801.737 timesteps/s
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97.9% CPU use with 4 MPI tasks x no 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 | 0.006074 | 0.0065379 | 0.0072589 | 0.6 | 49.71
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Neigh | 0.0014219 | 0.0015552 | 0.0017018 | 0.3 | 11.82
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Comm | 0.003546 | 0.0043943 | 0.0049584 | 0.8 | 33.41
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Output | 0.000108 | 0.00012845 | 0.00016999 | 0.0 | 0.98
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Modify | 0.00014353 | 0.00014949 | 0.00015569 | 0.0 | 1.14
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Other | | 0.0003865 | | | 2.94
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Nlocal: 125 ave 128 max 121 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Nghost: 1091 ave 1094 max 1089 min
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Histogram: 1 0 1 0 1 0 0 0 0 1
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Neighs: 4705 ave 4849 max 4648 min
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Histogram: 2 1 0 0 0 0 0 0 0 1
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Total # of neighbors = 18820
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Ave neighs/atom = 37.64
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Neighbor list builds = 4
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Dangerous builds = 0
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Total wall time: 0:00:00
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