forked from lijiext/lammps
78 lines
2.3 KiB
Groff
78 lines
2.3 KiB
Groff
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LAMMPS (10 Jan 2012)
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# 3d Lennard-Jones melt
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newton off
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package gpu force/neigh 0 1 1 threads_per_atom 8
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variable x index 2
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variable y index 2
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variable z index 2
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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*2
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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 40
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create_box 1 box
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Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
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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 256000 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/gpu 5.0
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pair_coeff 1 1 1.0 1.0 5.0
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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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thermo 100
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run 1000
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Memory usage per processor = 58.5637 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -7.1616924 0 -5.0017009 -5.6743468
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100 0.7599844 -6.1430228 0 -5.0030506 -0.43702259
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200 0.75772866 -6.1397323 0 -5.0031437 -0.40563905
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300 0.7502998 -6.1286575 0 -5.0032122 -0.33104598
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400 0.73999173 -6.1132483 0 -5.003265 -0.24002836
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500 0.73224837 -6.101694 0 -5.0033257 -0.16523366
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600 0.72448052 -6.0900828 0 -5.0033662 -0.099466624
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700 0.71878723 -6.0815904 0 -5.0034138 -0.044361885
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800 0.71444388 -6.0751019 0 -5.0034403 -0.0083893389
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900 0.70949961 -6.0676978 0 -5.0034525 0.032534654
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1000 0.70480647 -6.0606748 0 -5.0034693 0.067358025
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Loop time of 43.8997 on 1 procs for 1000 steps with 256000 atoms
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Pair time (%) = 35.1574 (80.0858)
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Neigh time (%) = 8.29697e-05 (0.000188998)
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Comm time (%) = 1.61756 (3.68467)
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Outpt time (%) = 0.011915 (0.0271413)
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Other time (%) = 7.1127 (16.2022)
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Nlocal: 256000 ave 256000 max 256000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 141753 ave 141753 max 141753 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 50
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Dangerous builds = 0
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