81 lines
2.8 KiB
Groff
81 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 CdTe via BOP
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units metal
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atom_style atomic
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lattice custom 6.82884 basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0.0 basis 0.75 0.75 0.25
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Lattice spacing in x,y,z = 6.8288400 6.8288400 6.8288400
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region box block 0 20 0 20 0 10
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create_box 2 box
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Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (136.57680 136.57680 68.288400)
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2 by 2 by 1 MPI processor grid
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create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2
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Created 32000 atoms
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create_atoms CPU = 0.001 seconds
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pair_style bop
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pair_coeff * * CdTe.bop.table Cd Te
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Reading bop potential file CdTe.bop.table with DATE: 2012-06-25
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mass 1 112.4
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mass 2 127.6
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comm_modify cutoff 14.7
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velocity all create 1000.0 376847 loop geom
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neighbor 0.1 bin
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neigh_modify delay 5 every 1
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fix 1 all nve
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timestep 0.001
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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 = 14.7
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binsize = 2.5, bins = 55 55 28
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair bop, perpetual
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attributes: full, newton on, ghost
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pair build: full/bin/ghost
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stencil: full/ghost/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 8.495 | 8.495 | 8.495 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1000 -69539.487 0 -65403.292 3473.2595
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100 572.16481 -67769.936 0 -65403.35 1838.6993
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Loop time of 10.2579 on 4 procs for 100 steps with 32000 atoms
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Performance: 0.842 ns/day, 28.494 hours/ns, 9.749 timesteps/s
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97.2% 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 | 9.0899 | 9.3839 | 9.6808 | 6.9 | 91.48
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Neigh | 0.24734 | 0.2533 | 0.25828 | 0.8 | 2.47
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Comm | 0.30495 | 0.60685 | 0.89832 | 27.5 | 5.92
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Output | 4.673e-05 | 7.695e-05 | 0.00016189 | 0.0 | 0.00
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Modify | 0.0092409 | 0.00937 | 0.0094445 | 0.1 | 0.09
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Other | | 0.004455 | | | 0.04
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Nlocal: 8000.00 ave 8006 max 7994 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 15171.0 ave 15177 max 15165 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 0.00000 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 35322.0 ave 35412 max 35267 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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Total # of neighbors = 141288
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Ave neighs/atom = 4.4152500
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Neighbor list builds = 14
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Dangerous builds = 0
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Total wall time: 0:00:10
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