85 lines
3.5 KiB
Groff
85 lines
3.5 KiB
Groff
LAMMPS (2 Jun 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 3 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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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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fix 2 all mdi/qm virial yes
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thermo_style custom step temp pe etotal press vol
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thermo 1
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mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.aimd.engine extra "-log log.aimd.engine.plugin" command "run 10"
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run 10
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WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
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WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
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Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 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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6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671
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7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671
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8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671
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9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671
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10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671
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Loop time of 0.00613177 on 3 procs for 10 steps with 500 atoms
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Performance: 704527.327 tau/day, 1630.850 timesteps/s
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99.2% CPU use with 3 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 | 7.93e-07 | 1.8723e-06 | 3.996e-06 | 0.0 | 0.03
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Comm | 4.4254e-05 | 7.4628e-05 | 9.321e-05 | 0.0 | 1.22
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Output | 0.00019476 | 0.00024309 | 0.00032745 | 0.0 | 3.96
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Modify | 0.005637 | 0.0056559 | 0.0056903 | 0.0 | 92.24
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Other | | 0.0001563 | | | 2.55
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Nlocal: 166.667 ave 176 max 150 min
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Histogram: 1 0 0 0 0 0 0 0 0 2
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Nghost: 0 ave 0 max 0 min
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Histogram: 3 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: 3 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 = 1
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Dangerous builds = 0
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Total wall time: 0:00:00
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