46 lines
1.6 KiB
Groff
46 lines
1.6 KiB
Groff
LAMMPS (2 Jun 2022)
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# 3d Lennard-Jones melt - MDI engine script
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units lj
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atom_style atomic
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lattice fcc 1.0
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Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
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region box block 0 1 0 1 0 1
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create_box 1 box
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Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
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1 by 1 by 1 MPI processor grid
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mass 1 1.0
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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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mdi engine
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delete_atoms group all
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Deleted 0 atoms, new total = 0
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1 by 1 by 1 MPI processor grid
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WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
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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 E_pair E_mol TotEng Press
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0 0 -6.7733681 0 -6.7733681 -6.2353173
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1 0 -5.7579933 0 -5.7579933 -0.4184022
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2 0 -5.752864 0 -5.752864 -0.40524506
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3 0 -5.7527975 0 -5.7527975 -0.41843911
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Total wall time: 0:00:00
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