92 lines
3.7 KiB
Groff
92 lines
3.7 KiB
Groff
LAMMPS (3 Nov 2022)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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# Si fcc phase
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units metal
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boundary p p p
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atom_style atomic
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lattice fcc 3.98
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Lattice spacing in x,y,z = 3.98 3.98 3.98
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region box block 0 5 0 5 0 5
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create_box 1 box
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Created orthogonal box = (0 0 0) to (19.9 19.9 19.9)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 500 atoms
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using lattice units in orthogonal box = (0 0 0) to (19.9 19.9 19.9)
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create_atoms CPU = 0.000 seconds
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pair_style meam/spline
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pair_coeff * * Si_1.meam.spline Si
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Reading meam/spline potential file Si_1.meam.spline with DATE: 2012-02-01
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mass * 28.085
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velocity all create 500.0 44226611
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fix 1 all nvt temp 500.0 500.0 1.0
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thermo 50
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run 500
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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 = 6.5
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ghost atom cutoff = 6.5
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binsize = 3.25, bins = 7 7 7
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair meam/spline, perpetual
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attributes: full, newton on
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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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(2) pair meam/spline, perpetual, half/full from (1)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 3.866 | 3.866 | 3.866 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 500 -1847.729 0 -1815.4786 1813162.7
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50 1923.4262 -1940.0936 0 -1816.0311 -38700.835
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100 2535.2542 -1982.6249 0 -1819.0989 10216.821
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150 2592.8247 -1992.1569 0 -1824.9176 4839.3385
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200 2484.7391 -1990.8452 0 -1830.5775 14040.141
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250 2597.4401 -2003.1619 0 -1835.625 1261.5199
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300 2513.0793 -2002.942 0 -1840.8463 6690.9815
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350 2390.933 -2001.0761 0 -1846.859 -4880.1146
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400 2269.0782 -1999.3441 0 -1852.9867 -4921.4391
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450 2287.5096 -2006.8236 0 -1859.2774 -7313.6151
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500 2303.0918 -2014.0693 0 -1865.518 -9995.1789
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Loop time of 0.845261 on 4 procs for 500 steps with 500 atoms
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Performance: 51.108 ns/day, 0.470 hours/ns, 591.533 timesteps/s, 295.767 katom-step/s
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99.6% 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 | 0.82311 | 0.82403 | 0.82556 | 0.1 | 97.49
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Neigh | 0.0054304 | 0.0055826 | 0.0058949 | 0.2 | 0.66
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Comm | 0.0095108 | 0.011321 | 0.012448 | 1.0 | 1.34
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Output | 0.00019703 | 0.0002108 | 0.00024574 | 0.0 | 0.02
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Modify | 0.0026442 | 0.002759 | 0.0028243 | 0.1 | 0.33
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Other | | 0.001353 | | | 0.16
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Nlocal: 125 ave 131 max 118 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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Nghost: 979.25 ave 986 max 975 min
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Histogram: 1 1 0 1 0 0 0 0 0 1
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Neighs: 4541.75 ave 4712 max 4362 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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FullNghs: 9083.5 ave 9485 max 8601 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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Total # of neighbors = 36334
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Ave neighs/atom = 72.668
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Neighbor list builds = 14
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Dangerous builds = 0
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Total wall time: 0:00:00
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