forked from lijiext/lammps
84 lines
2.5 KiB
Groff
84 lines
2.5 KiB
Groff
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LAMMPS (6 Oct 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*$x
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variable xx equal 20*2
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variable yy equal 20*$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 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 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 (144.6 144.6 72.3)
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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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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 = 49 49 25
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Memory usage per processor = 11.1402 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1600 -453120 0 -426647.73 18704.012
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50 779.50001 -439457.02 0 -426560.06 52355.276
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100 797.97828 -439764.76 0 -426562.07 51474.74
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Loop time of 6.60121 on 4 procs for 100 steps with 128000 atoms
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Performance: 6.544 ns/day, 3.667 hours/ns, 15.149 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 | 5.6676 | 5.7011 | 5.7469 | 1.3 | 86.36
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Neigh | 0.66423 | 0.67119 | 0.68082 | 0.7 | 10.17
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Comm | 0.079367 | 0.13668 | 0.1791 | 10.5 | 2.07
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Output | 0.00026989 | 0.00028622 | 0.00031209 | 0.1 | 0.00
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Modify | 0.060046 | 0.062203 | 0.065009 | 0.9 | 0.94
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Other | | 0.02974 | | | 0.45
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Nlocal: 32000 ave 32092 max 31914 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Nghost: 19910 ave 19997 max 19818 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Neighs: 1.20728e+06 ave 1.21142e+06 max 1.2036e+06 min
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Histogram: 1 0 0 1 1 0 0 0 0 1
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Total # of neighbors = 4829126
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Ave neighs/atom = 37.7275
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Neighbor list builds = 14
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Dangerous builds = 0
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Total wall time: 0:00:06
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