forked from lijiext/lammps
80 lines
2.3 KiB
Groff
80 lines
2.3 KiB
Groff
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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*$x
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variable xx equal 20*1
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variable yy equal 20*$y
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variable yy equal 20*1
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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 20 0 ${yy} 0 ${zz}
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region box block 0 20 0 20 0 ${zz}
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region box block 0 20 0 20 0 20
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create_box 1 box
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Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
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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 32000 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 = 24 24 24
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Memory usage per processor = 4.09506 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733681 0 -4.6134356 -5.0197073
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100 0.7574531 -5.7585055 0 -4.6223613 0.20726105
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Loop time of 0.635957 on 4 procs for 100 steps with 32000 atoms
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Performance: 67929.172 tau/day, 157.243 timesteps/s
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99.9% 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 | 0.51335 | 0.51822 | 0.52569 | 0.7 | 81.49
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Neigh | 0.063695 | 0.064309 | 0.065397 | 0.3 | 10.11
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Comm | 0.027525 | 0.03629 | 0.041959 | 3.1 | 5.71
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Output | 6.3896e-05 | 6.6698e-05 | 7.081e-05 | 0.0 | 0.01
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Modify | 0.012472 | 0.01254 | 0.012618 | 0.1 | 1.97
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Other | | 0.004529 | | | 0.71
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Nlocal: 8000 ave 8037 max 7964 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 9007.5 ave 9050 max 8968 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Neighs: 300708 ave 305113 max 297203 min
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Histogram: 1 0 0 1 1 0 0 0 0 1
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Total # of neighbors = 1202833
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Ave neighs/atom = 37.5885
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Neighbor list builds = 5
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Dangerous builds not checked
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Total wall time: 0:00:00
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