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 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 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) = 16.83 | 16.83 | 16.83 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 3.70399 on 1 procs for 100 steps with 32000 atoms
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Performance: 11.663 ns/day, 2.058 hours/ns, 26.998 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 | 3.2216 | 3.2216 | 3.2216 | 0.0 | 86.98
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Neigh | 0.43766 | 0.43766 | 0.43766 | 0.0 | 11.82
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Comm | 0.015404 | 0.015404 | 0.015404 | 0.0 | 0.42
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Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00
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Modify | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.58
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Other | | 0.007627 | | | 0.21
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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: 19909.0 ave 19909 max 19909 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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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: 0:00:03
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