forked from lijiext/lammps
80 lines
2.7 KiB
Groff
80 lines
2.7 KiB
Groff
LAMMPS (22 Aug 2018)
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# 3d Lennard-Jones melt - client script
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variable mode index file
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if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" elif "${mode} == mpione" "message client md mpi/one" elif "${mode} == mpitwo" "message client md mpi/two tmp.couple"
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message client md mpi/one
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variable x index 5
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variable y index 5
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variable z index 5
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units lj
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atom_style atomic
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atom_modify sort 0 0.0 map yes
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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 $x 0 $y 0 $z
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region box block 0 5 0 $y 0 $z
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region box block 0 5 0 5 0 $z
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region box block 0 5 0 5 0 5
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create_box 1 box
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Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
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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 500 atoms
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Time spent = 0.000475883 secs
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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# same with NPT
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#fix 1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0
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fix 2 all client/md
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fix_modify 2 energy yes
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thermo 10
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run 50
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Per MPI rank memory allocation (min/avg/max) = 2.302 | 2.302 | 2.302 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 0 0 -4.6176881 -5.0221006
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10 1.1347688 0 0 -4.6166043 -2.6072847
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20 0.628166 0 0 -4.62213 1.0186262
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30 0.73767593 0 0 -4.6254647 0.49629637
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40 0.69517962 0 0 -4.6253506 0.69303877
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50 0.70150496 0 0 -4.6259832 0.59551518
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Loop time of 0.0208495 on 2 procs for 50 steps with 500 atoms
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Performance: 1035997.740 tau/day, 2398.143 timesteps/s
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99.1% CPU use with 2 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 | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 3.0994e-06 | 4.53e-06 | 5.9605e-06 | 0.0 | 0.02
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Comm | 0.00012422 | 0.00012457 | 0.00012493 | 0.0 | 0.60
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Output | 5.7697e-05 | 7.987e-05 | 0.00010204 | 0.0 | 0.38
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Modify | 0.020463 | 0.020464 | 0.020466 | 0.0 | 98.15
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Other | | 0.0001761 | | | 0.84
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Nlocal: 250 ave 255 max 245 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 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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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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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 4
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Dangerous builds = 0
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Total wall time: 0:00:00
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