60 lines
2.4 KiB
Groff
60 lines
2.4 KiB
Groff
LAMMPS (1 Feb 2019)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
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using 1 OpenMP thread(s) per MPI task
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Lattice spacing in x,y,z = 4.43 4.43 4.43
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Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
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1 by 1 by 1 MPI processor grid
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Created 32000 atoms
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Time spent = 0.003446 secs
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WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097)
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WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102)
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 8.45
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ghost atom cutoff = 8.45
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binsize = 4.225, bins = 21 21 21
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair kim, perpetual
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attributes: full, newton off, cut 8.45
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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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Setting up Verlet run ...
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Unit style : metal
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Current step : 0
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Time step : 0.001
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Per MPI rank memory allocation (min/avg/max) = 28.51 | 28.51 | 28.51 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 200 6290.8194 0 7118.0584 129712.25
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100 95.179725 6718.814 0 7112.496 133346.59
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Loop time of 3.01669 on 1 procs for 100 steps with 32000 atoms
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Performance: 2.864 ns/day, 8.380 hours/ns, 33.149 timesteps/s
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99.8% 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 | 2.6562 | 2.6562 | 2.6562 | 0.0 | 88.05
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Neigh | 0.31903 | 0.31903 | 0.31903 | 0.0 | 10.58
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Comm | 0.00634 | 0.00634 | 0.00634 | 0.0 | 0.21
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Output | 9.1e-05 | 9.1e-05 | 9.1e-05 | 0.0 | 0.00
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Modify | 0.024723 | 0.024723 | 0.024723 | 0.0 | 0.82
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Other | | 0.01032 | | | 0.34
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Nlocal: 32000 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: 19911 ave 19911 max 19911 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 4253750
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Ave neighs/atom = 132.93
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Neighbor list builds = 3
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Dangerous builds = 0
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Total wall time: 0:00:03
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