forked from lijiext/lammps
81 lines
2.4 KiB
Groff
81 lines
2.4 KiB
Groff
LAMMPS (1 Feb 2014)
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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
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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 2 by 2 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 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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thermo 100
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run 1000
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Memory usage per processor = 14.5208 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733683 0 -4.6133768 -5.0196737
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100 0.75865617 -5.760326 0 -4.6223462 0.19586079
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200 0.75643087 -5.7572859 0 -4.6226441 0.2264124
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300 0.74927423 -5.7463997 0 -4.6224927 0.29737713
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400 0.7404939 -5.7329258 0 -4.6221893 0.37766836
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500 0.73092104 -5.7182626 0 -4.6218853 0.46900587
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600 0.72320865 -5.7064076 0 -4.6215989 0.53444677
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700 0.71560468 -5.6946635 0 -4.6212607 0.59907258
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800 0.7130474 -5.6905859 0 -4.621019 0.62875333
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900 0.70683795 -5.680864 0 -4.6206112 0.6839564
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1000 0.70454326 -5.6773491 0 -4.6205384 0.69975744
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Loop time of 8.72938 on 4 procs for 1000 steps with 256000 atoms
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Pair time (%) = 5.30046 (60.7198)
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Neigh time (%) = 5.78761e-05 (0.000663004)
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Comm time (%) = 1.62433 (18.6076)
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Outpt time (%) = 0.0129588 (0.14845)
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Other time (%) = 1.79157 (20.5235)
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Nlocal: 64000 ave 64066 max 63924 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Nghost: 30535 ave 30559 max 30518 min
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Histogram: 1 0 1 0 1 0 0 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 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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Please see the log.cite file for references relevant to this simulation
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