forked from lijiext/lammps
101 lines
3.5 KiB
Groff
101 lines
3.5 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 = 0.00183487 secs
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mass 1 1.0
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pair_style lj/cut 5.0
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pair_coeff 1 1 1.0 1.0
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neighbor 0.3 bin
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compute myRDF all rdf 100 cutoff 5.0
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fix 2 all ave/time 100 10 1000 c_myRDF[*] file rdf.rerun mode vector
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thermo 100
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rerun lj.dump dump x y z
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 5.3
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ghost atom cutoff = 5.3
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binsize = 2.65, bins = 13 13 13
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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 5.3
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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) = 15.19 | 15.19 | 15.19 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -7.1616928 0 -7.1616928 -6.8899898
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100 0 -6.1442754 0 -6.1442754 -1.0825318
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200 0 -6.1472483 0 -6.1472483 -1.0817213
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300 0 -6.1274033 0 -6.1274033 -0.95961014
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400 0 -6.1202956 0 -6.1202956 -0.8988851
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500 0 -6.1067136 0 -6.1067136 -0.82660368
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600 0 -6.0893179 0 -6.0893179 -0.70264528
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700 0 -6.0803044 0 -6.0803044 -0.64232743
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800 0 -6.0710303 0 -6.0710303 -0.5824798
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900 0 -6.0698963 0 -6.0698963 -0.58057929
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1000 0 -6.0627642 0 -6.0627642 -0.53599799
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Loop time of 3.07661 on 4 procs for 11 steps with 32000 atoms
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Performance: 1544.558 tau/day, 3.575 timesteps/s
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99.8% 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 | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 3.077 | | |100.00
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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: 20028 ave 20060 max 19988 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Neighs: 2.10417e+06 ave 2.12604e+06 max 2.07878e+06 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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Total # of neighbors = 8416685
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Ave neighs/atom = 263.021
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:03
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