forked from lijiext/lammps
119 lines
3.5 KiB
Groff
119 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 = 0.001724 secs
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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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thermo 100
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read_dump lj.dump 200 x y z vx vy vz
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orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
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32000 atoms before read
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32000 atoms in snapshot
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0 atoms purged
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32000 atoms replaced
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0 atoms trimmed
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0 atoms added
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32000 atoms after read
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run 0 post no
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
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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 = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 24 24 24
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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/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 6.841 | 6.843 | 6.846 Mbytes
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Step Temp E_pair E_mol TotEng Press
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200 0.75953173 -5.7618854 0 -4.6226234 0.20912952
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Loop time of 2.26498e-06 on 4 procs for 0 steps with 32000 atoms
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read_dump lj.dump 800 x y z vx vy vz
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orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
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32000 atoms before read
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32000 atoms in snapshot
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0 atoms purged
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32000 atoms replaced
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0 atoms trimmed
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0 atoms added
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32000 atoms after read
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run 0 post no
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
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Per MPI rank memory allocation (min/avg/max) = 6.841 | 6.843 | 6.846 Mbytes
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Step Temp E_pair E_mol TotEng Press
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800 0.70876957 -5.6840545 0 -4.6209334 0.66823926
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Loop time of 5.36442e-07 on 4 procs for 0 steps with 32000 atoms
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read_dump lj.dump 600 x y z vx vy vz
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orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
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32000 atoms before read
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32000 atoms in snapshot
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0 atoms purged
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32000 atoms replaced
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0 atoms trimmed
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0 atoms added
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32000 atoms after read
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run 0 post no
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
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Per MPI rank memory allocation (min/avg/max) = 6.841 | 6.843 | 6.846 Mbytes
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Step Temp E_pair E_mol TotEng Press
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600 0.72087256 -5.7029306 0 -4.6216556 0.55729873
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Loop time of 7.7486e-07 on 4 procs for 0 steps with 32000 atoms
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read_dump lj.dump 400 x y z vx vy vz
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orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
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32000 atoms before read
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32000 atoms in snapshot
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0 atoms purged
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32000 atoms replaced
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0 atoms trimmed
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0 atoms added
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32000 atoms after read
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run 0 post no
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
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Per MPI rank memory allocation (min/avg/max) = 6.841 | 6.843 | 6.846 Mbytes
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Step Temp E_pair E_mol TotEng Press
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400 0.74155677 -5.7343336 0 -4.6220332 0.37780193
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Loop time of 5.36442e-07 on 4 procs for 0 steps with 32000 atoms
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Total wall time: 0:00:00
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