forked from lijiext/lammps
106 lines
3.6 KiB
Groff
106 lines
3.6 KiB
Groff
LAMMPS (09 Jan 2020)
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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 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 32000 atoms
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create_atoms CPU = 0.00100017 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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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0
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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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dump 1 all custom 100 lj.dump id type x y z
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compute myRDF all rdf 50 cutoff 2.5
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fix 2 all ave/time 100 10 1000 c_myRDF[*] file rdf.first mode vector
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thermo 100
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run 1000
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Neighbor list info ...
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update every 20 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 24 24 24
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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(2) compute rdf, occasional
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attributes: half, newton on, cut 2.8
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 8.487 | 8.487 | 8.487 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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200 0.75953175 -5.7618892 0 -4.6226272 0.20910575
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300 0.74624286 -5.741962 0 -4.6226327 0.32016436
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400 0.74155675 -5.7343359 0 -4.6220356 0.3777989
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500 0.73249345 -5.7206946 0 -4.6219887 0.44253023
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600 0.72087255 -5.7029314 0 -4.6216563 0.55730354
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700 0.71489947 -5.693532 0 -4.6212164 0.61322381
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800 0.70876958 -5.6840594 0 -4.6209382 0.66822293
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900 0.70799522 -5.6828388 0 -4.6208791 0.66961272
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1000 0.70325878 -5.6750833 0 -4.6202281 0.7112575
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Loop time of 7.44016 on 4 procs for 1000 steps with 32000 atoms
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Performance: 58063.267 tau/day, 134.406 timesteps/s
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99.7% 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 | 5.3881 | 5.5809 | 5.7111 | 5.4 | 75.01
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Neigh | 0.80101 | 0.82776 | 0.85702 | 2.2 | 11.13
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Comm | 0.31801 | 0.48426 | 0.72201 | 22.5 | 6.51
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Output | 0.17801 | 0.17801 | 0.17801 | 0.0 | 2.39
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Modify | 0.31201 | 0.33076 | 0.33701 | 1.9 | 4.45
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Other | | 0.0385 | | | 0.52
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Nlocal: 8000 ave 8049 max 7942 min
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Histogram: 1 0 0 1 0 0 0 1 0 1
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Nghost: 8632.5 ave 8685 max 8591 min
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Histogram: 1 0 0 1 1 0 0 0 0 1
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Neighs: 299934 ave 303105 max 295137 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Total # of neighbors = 1199738
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Ave neighs/atom = 37.4918
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Neighbor list builds = 50
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Dangerous builds not checked
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Total wall time: 0:00:07
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