85 lines
2.8 KiB
Groff
85 lines
2.8 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 MEAM
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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 meam/c
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pair_coeff * * library.meam Ni4 Ni.meam Ni4
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Reading potential file library.meam with DATE: 2012-06-29
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Reading potential file Ni.meam with DATE: 2007-06-11
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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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thermo 50
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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 = 5
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ghost atom cutoff = 5
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binsize = 2.5, bins = 29 29 29
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair meam/c, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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(2) pair meam/c, perpetual, half/full from (1)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 55.92 | 55.92 | 55.92 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1600 -142400 0 -135782.09 20259.18
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50 885.10702 -139411.51 0 -135750.54 32425.431
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100 895.50973 -139454.3 0 -135750.3 31804.185
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Loop time of 21.655 on 1 procs for 100 steps with 32000 atoms
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Performance: 1.995 ns/day, 12.031 hours/ns, 4.618 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 | 21.181 | 21.181 | 21.181 | 0.0 | 97.81
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Neigh | 0.42787 | 0.42787 | 0.42787 | 0.0 | 1.98
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Comm | 0.013557 | 0.013557 | 0.013557 | 0.0 | 0.06
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Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00
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Modify | 0.023456 | 0.023456 | 0.023456 | 0.0 | 0.11
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Other | | 0.008504 | | | 0.04
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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: 13576.0 ave 13576 max 13576 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 780360.0 ave 780360 max 780360 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 1.56072e+06 ave 1.56072e+06 max 1.56072e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1560720
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Ave neighs/atom = 48.772500
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Neighbor list builds = 8
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Dangerous builds = 0
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Total wall time: 0:00:21
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