76 lines
2.4 KiB
Groff
76 lines
2.4 KiB
Groff
LAMMPS (9 Oct 2020)
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using 1 OpenMP thread(s) per MPI task
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# bulk Ni in ADP
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units metal
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atom_style atomic
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lattice fcc 3.52
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Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000
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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 = (0.0000000 0.0000000 0.0000000) to (70.400000 70.400000 70.400000)
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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 = 0.001 seconds
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pair_style adp
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pair_coeff * * Ni.adp Ni
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Reading adp potential file Ni.adp with DATE: 2011-06-20
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velocity all create 1600.0 376847 loop geom
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neighbor 1.0 bin
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neigh_modify delay 5 every 1
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fix 1 all nve
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timestep 0.005
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run 100
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Neighbor list info ...
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update every 1 steps, delay 5 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 6.168
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ghost atom cutoff = 6.168
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binsize = 3.084, bins = 23 23 23
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair adp, 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) = 12.45 | 12.45 | 12.45 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1600 -142400 0 -135782.09 20259.105
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100 793.05485 -139023.13 0 -135742.9 32175.694
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Loop time of 3.54402 on 4 procs for 100 steps with 32000 atoms
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Performance: 12.190 ns/day, 1.969 hours/ns, 28.217 timesteps/s
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97.1% 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 | 3.2768 | 3.3041 | 3.339 | 1.2 | 93.23
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Neigh | 0.11542 | 0.11601 | 0.11661 | 0.1 | 3.27
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Comm | 0.068218 | 0.10201 | 0.13103 | 7.0 | 2.88
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Output | 4.4823e-05 | 8.0943e-05 | 0.000175 | 0.0 | 0.00
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Modify | 0.010904 | 0.011064 | 0.011172 | 0.1 | 0.31
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Other | | 0.01075 | | | 0.30
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Nlocal: 8000.00 ave 8044 max 7960 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Nghost: 9131.00 ave 9171 max 9087 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Neighs: 334259.0 ave 336108 max 332347 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Total # of neighbors = 1337035
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Ave neighs/atom = 41.782344
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Neighbor list builds = 13
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Dangerous builds = 0
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Total wall time: 0:00:03
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