50 lines
2.1 KiB
Groff
50 lines
2.1 KiB
Groff
LAMMPS (2 Jun 2022)
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# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
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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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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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mdi engine
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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 E_pair E_mol TotEng Press
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0 1.44 0 0 2.15568 1.2132167
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1 1.4377309 0 0 2.1522832 1.211305
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2 1.430825 0 0 2.141945 1.2054866
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3 1.4189655 0 0 2.1241913 1.1954949
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4 1.4016029 0 0 2.0981995 1.1808667
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5 1.3779738 0 0 2.0628267 1.1609589
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6 1.3471497 0 0 2.016683 1.1349892
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7 1.3081237 0 0 1.9582612 1.1021094
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8 1.2599751 0 0 1.8861828 1.0615437
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9 1.2021373 0 0 1.7995995 1.0128146
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10 1.1347688 0 0 1.6987489 0.95605588
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Total wall time: 0:00:02
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