89 lines
2.9 KiB
Groff
89 lines
2.9 KiB
Groff
LAMMPS (09 Jan 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93)
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using 1 OpenMP thread(s) per MPI task
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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 = 0.00374608 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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rerun lj_dump.bp first 200 last 800 every 200 dump x y z vx vy vz format adios
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WARNING: No fixes defined, atoms won't move (src/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) = 6.716 | 6.718 | 6.721 Mbytes
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Step Temp E_pair E_mol TotEng Press
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200 0.75953175 -5.7618892 0 -4.6226272 0.20910575
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400 0.74155675 -5.7343359 0 -4.6220356 0.3777989
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600 0.72087255 -5.7029314 0 -4.6216563 0.55730354
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800 0.70876958 -5.6840594 0 -4.6209382 0.66822293
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Loop time of 0.236006 on 4 procs for 4 steps with 32000 atoms
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Performance: 7321.841 tau/day, 16.949 timesteps/s
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94.8% CPU use with 4 MPI tasks x 1 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 | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 0.236 | | |100.00
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Nlocal: 8000 ave 8073 max 7933 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Nghost: 8693.25 ave 8731 max 8658 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Neighs: 299786 ave 302951 max 293883 min
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Histogram: 1 0 0 0 0 0 0 1 1 1
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Total # of neighbors = 1199144
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Ave neighs/atom = 37.4733
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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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