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 1 by 1 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 = 0.002 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) = 27.57 | 27.57 | 27.57 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 11.0841 on 1 procs for 100 steps with 32000 atoms
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Performance: 3.897 ns/day, 6.158 hours/ns, 9.022 timesteps/s
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99.9% CPU use with 1 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 | 10.597 | 10.597 | 10.597 | 0.0 | 95.60
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Neigh | 0.43765 | 0.43765 | 0.43765 | 0.0 | 3.95
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Comm | 0.018561 | 0.018561 | 0.018561 | 0.0 | 0.17
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Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00
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Modify | 0.023261 | 0.023261 | 0.023261 | 0.0 | 0.21
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Other | | 0.00792 | | | 0.07
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Nlocal: 32000.0 ave 32000 max 32000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 19911.0 ave 19911 max 19911 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1.33704e+06 ave 1.33704e+06 max 1.33704e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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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: 0:00:11
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