mirror of https://github.com/lammps/lammps.git
80 lines
2.3 KiB
Groff
80 lines
2.3 KiB
Groff
LAMMPS (6 Oct 2016)
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# 3d Lennard-Jones melt
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variable x index 1
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variable y index 1
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variable z index 1
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variable xx equal 20*$x
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variable xx equal 20*2
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variable yy equal 20*$y
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variable yy equal 20*2
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variable zz equal 20*$z
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variable zz equal 20*1
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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 ${xx} 0 ${yy} 0 ${zz}
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region box block 0 40 0 ${yy} 0 ${zz}
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region box block 0 40 0 40 0 ${zz}
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region box block 0 40 0 40 0 20
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create_box 1 box
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Created orthogonal box = (0 0 0) to (67.1838 67.1838 33.5919)
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2 by 2 by 1 MPI processor grid
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create_atoms 1 box
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Created 128000 atoms
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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 20 check no
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fix 1 all nve
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run 100
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Neighbor list info ...
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1 neighbor list requests
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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 = 48 48 24
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Memory usage per processor = 8.13678 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733681 0 -4.6133849 -5.0196788
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100 0.75841891 -5.759957 0 -4.6223375 0.20008866
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Loop time of 2.55762 on 4 procs for 100 steps with 128000 atoms
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Performance: 16890.677 tau/day, 39.099 timesteps/s
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99.8% 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 | 2.0583 | 2.0988 | 2.1594 | 2.6 | 82.06
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Neigh | 0.24411 | 0.24838 | 0.25585 | 0.9 | 9.71
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Comm | 0.066397 | 0.13872 | 0.1863 | 11.9 | 5.42
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Output | 0.00012994 | 0.00021023 | 0.00025702 | 0.3 | 0.01
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Modify | 0.055533 | 0.058343 | 0.061791 | 1.2 | 2.28
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Other | | 0.0132 | | | 0.52
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Nlocal: 32000 ave 32060 max 31939 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Nghost: 19630.8 ave 19681 max 19562 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Neighs: 1.20195e+06 ave 1.20354e+06 max 1.19931e+06 min
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Histogram: 1 0 0 0 0 0 0 2 0 1
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Total # of neighbors = 4807797
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Ave neighs/atom = 37.5609
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Neighbor list builds = 5
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Dangerous builds not checked
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Total wall time: 0:00:02
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