75 lines
2.4 KiB
Groff
75 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 Cu in EAM
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units metal
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atom_style atomic
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lattice fcc 3.615
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Lattice spacing in x,y,z = 3.6150000 3.6150000 3.6150000
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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 (72.300000 72.300000 72.300000)
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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 eam
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pair_coeff 1 1 Cu_u3.eam
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Reading eam potential file Cu_u3.eam 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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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 = 5.95
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ghost atom cutoff = 5.95
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binsize = 2.975, bins = 25 25 25
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair eam, 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) = 7.382 | 7.382 | 7.382 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1600 -113280 0 -106662.09 18703.573
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100 801.832 -109957.3 0 -106640.77 51322.821
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Loop time of 1.01466 on 4 procs for 100 steps with 32000 atoms
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Performance: 42.576 ns/day, 0.564 hours/ns, 98.555 timesteps/s
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99.3% 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 | 0.86683 | 0.86797 | 0.86877 | 0.1 | 85.54
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Neigh | 0.11567 | 0.11681 | 0.11992 | 0.5 | 11.51
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Comm | 0.015399 | 0.017346 | 0.018526 | 0.9 | 1.71
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Output | 4.6253e-05 | 8.1241e-05 | 0.00017262 | 0.0 | 0.01
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Modify | 0.0085337 | 0.0085824 | 0.0086181 | 0.0 | 0.85
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Other | | 0.003876 | | | 0.38
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Nlocal: 8000.00 ave 8008 max 7993 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 9130.25 ave 9138 max 9122 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 301946.0 ave 302392 max 301360 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Total # of neighbors = 1207784
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Ave neighs/atom = 37.743250
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Neighbor list builds = 13
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Dangerous builds = 0
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Total wall time: 0:00:01
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