forked from lijiext/lammps
84 lines
2.4 KiB
Groff
84 lines
2.4 KiB
Groff
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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 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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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 = 5.09629 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 1.58019 on 4 procs for 100 steps with 32000 atoms
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Performance: 27.338 ns/day, 0.878 hours/ns, 63.284 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 | 1.3617 | 1.366 | 1.3723 | 0.4 | 86.45
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Neigh | 0.15123 | 0.15232 | 0.15374 | 0.2 | 9.64
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Comm | 0.033429 | 0.041275 | 0.047066 | 2.7 | 2.61
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Output | 0.00011301 | 0.0001573 | 0.000211 | 0.3 | 0.01
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Modify | 0.014694 | 0.015085 | 0.015421 | 0.2 | 0.95
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Other | | 0.005342 | | | 0.34
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Nlocal: 8000 ave 8008 max 7993 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 9130.25 ave 9138 max 9122 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 301946 ave 302392 max 301360 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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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: 0:00:01
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