56 lines
2.1 KiB
Groff
56 lines
2.1 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 = 0.003479 secs
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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 lj/cut, 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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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) = 19.23 | 19.23 | 19.23 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 2.17978 on 1 procs for 100 steps with 32000 atoms
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Performance: 3.964 ns/day, 6.055 hours/ns, 45.876 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 | 1.9892 | 1.9892 | 1.9892 | 0.0 | 91.26
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Neigh | 0.14506 | 0.14506 | 0.14506 | 0.0 | 6.65
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Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.51
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Output | 9.1e-05 | 9.1e-05 | 9.1e-05 | 0.0 | 0.00
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Modify | 0.02347 | 0.02347 | 0.02347 | 0.0 | 1.08
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Other | | 0.01094 | | | 0.50
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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: 2.12688e+06 ave 2.12688e+06 max 2.12688e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2126875
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Ave neighs/atom = 66.4648
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Neighbor list builds = 3
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Dangerous builds = 0
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Total wall time: 0:00:02
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