forked from lijiext/lammps
69 lines
1.8 KiB
Groff
69 lines
1.8 KiB
Groff
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LAMMPS (27 May 2014)
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KOKKOS mode is enabled (../lammps.cpp:468)
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using 6 OpenMP thread(s) per MPI task
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# 3d Lennard-Jones melt
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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 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 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 (33.5919 33.5919 33.5919)
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1 by 1 by 2 MPI processor grid
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create_atoms 1 box
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Created 32000 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 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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run 100
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Memory usage per processor = 8.95027 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733681 0 -4.6134356 -5.0197073
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100 0.7574531 -5.7585055 0 -4.6223613 0.20726105
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Loop time of 0.689608 on 12 procs (2 MPI x 6 OpenMP) for 100 steps with 32000 atoms
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Pair time (%) = 0.210953 (30.5903)
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Neigh time (%) = 0.122991 (17.8349)
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Comm time (%) = 0.25264 (36.6353)
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Outpt time (%) = 0.000259042 (0.0375636)
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Other time (%) = 0.102765 (14.9019)
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Nlocal: 16000 ave 16001 max 15999 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 13632.5 ave 13635 max 13630 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 0 0
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FullNghs: 1.20283e+06 ave 1.20347e+06 max 1.2022e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 2405666
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Ave neighs/atom = 75.1771
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Neighbor list builds = 5
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Dangerous builds = 0
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