forked from lijiext/lammps
83 lines
2.8 KiB
Groff
83 lines
2.8 KiB
Groff
LAMMPS (16 Mar 2018)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
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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 = 6.82884 6.82884 6.82884
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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 0 0) to (136.577 136.577 68.2884)
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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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Time spent = 0.000597477 secs
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pair_style bop
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pair_coeff * * CdTe.bop.table Cd Te
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Reading potential file CdTe.bop.table with DATE: 2012-06-25
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Reading 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) = 8.497 | 8.497 | 8.497 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 6.50033 on 4 procs for 100 steps with 32000 atoms
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Performance: 1.329 ns/day, 18.056 hours/ns, 15.384 timesteps/s
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99.2% 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 | 5.7879 | 5.975 | 6.1607 | 5.4 | 91.92
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Neigh | 0.27603 | 0.27621 | 0.27647 | 0.0 | 4.25
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Comm | 0.049869 | 0.23531 | 0.42241 | 27.2 | 3.62
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Output | 4.9829e-05 | 5.9724e-05 | 8.5592e-05 | 0.0 | 0.00
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Modify | 0.0089927 | 0.0090921 | 0.0092406 | 0.1 | 0.14
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Other | | 0.004665 | | | 0.07
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Nlocal: 8000 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 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 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 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 = 4.41525
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Neighbor list builds = 14
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Dangerous builds = 0
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Total wall time: 0:00:06
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