91 lines
3.0 KiB
Groff
91 lines
3.0 KiB
Groff
LAMMPS (17 Feb 2022)
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# 3d Lennard-Jones melt - MDI driver script
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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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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
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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 (8.397981 8.397981 8.397981)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 500 atoms
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using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
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create_atoms CPU = 0.001 seconds
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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 1 check yes
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# NVE
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fix 1 all nve
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# NPT
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#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
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thermo_style custom step temp pe etotal press vol
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thermo 1
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run 5
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generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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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 = 6 6 6
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1 neighbor lists, perpetual/occasional/extra = 1 0 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
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
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Step Temp PotEng TotEng Press Volume
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0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671
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1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671
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2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671
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3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671
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4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671
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5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671
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Loop time of 0.00427098 on 1 procs for 5 steps with 500 atoms
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Performance: 505739.085 tau/day, 1170.692 timesteps/s
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73.9% CPU use with 1 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 | 0.0038665 | 0.0038665 | 0.0038665 | 0.0 | 90.53
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 3.04
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Output | 0.00014902 | 0.00014902 | 0.00014902 | 0.0 | 3.49
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Modify | 6.5249e-05 | 6.5249e-05 | 6.5249e-05 | 0.0 | 1.53
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Other | | 6.054e-05 | | | 1.42
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Nlocal: 500 ave 500 max 500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1956 ave 1956 max 1956 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 19500 ave 19500 max 19500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 19500
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Ave neighs/atom = 39
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:00
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