mirror of https://github.com/lammps/lammps.git
84 lines
2.5 KiB
Groff
84 lines
2.5 KiB
Groff
LAMMPS (15 Feb 2016)
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# bulk Cu lattice
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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 metal
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atom_style atomic
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lattice fcc 3.615
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Lattice spacing in x,y,z = 3.615 3.615 3.615
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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 (72.3 72.3 72.3)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 32000 atoms
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pair_style eam
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pair_coeff 1 1 Cu_u3.eam
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Reading potential file Cu_u3.eam with DATE: 2007-06-11
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velocity all create 1600.0 376847 loop geom
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neighbor 1.0 bin
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neigh_modify every 1 delay 5 check yes
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fix 1 all nve
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timestep 0.005
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thermo 50
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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 1 steps, delay 5 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 5.95
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ghost atom cutoff = 5.95
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binsize = 2.975 -> bins = 25 25 25
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Memory usage per processor = 10.2238 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1600 -113280 0 -106662.09 18703.573
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50 781.69049 -109873.35 0 -106640.13 52273.088
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100 801.832 -109957.3 0 -106640.77 51322.821
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Loop time of 5.90097 on 1 procs for 100 steps with 32000 atoms
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Performance: 7.321 ns/day, 3.278 hours/ns, 16.946 timesteps/s
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99.9% CPU use with 1 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 | 5.2121 | 5.2121 | 5.2121 | 0.0 | 88.33
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Neigh | 0.58212 | 0.58212 | 0.58212 | 0.0 | 9.86
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Comm | 0.030392 | 0.030392 | 0.030392 | 0.0 | 0.52
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Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00
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Modify | 0.060871 | 0.060871 | 0.060871 | 0.0 | 1.03
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Other | | 0.01527 | | | 0.26
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Nlocal: 32000 ave 32000 max 32000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 19909 ave 19909 max 19909 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1207784
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Ave neighs/atom = 37.7433
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Neighbor list builds = 13
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Dangerous builds = 0
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Total wall time: 0:00:06
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