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 1 by 1 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) = 3.902 | 3.902 | 3.902 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 1934.0932 -1940.8016 0 -1816.051 -48657.676
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100 2570.1286 -1984.8725 0 -1819.0971 8002.4248
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150 2566.7917 -1990.2724 0 -1824.7123 16819.447
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200 2555.1319 -1995.2233 0 -1830.4152 5891.5313
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250 2487.2881 -1995.8302 0 -1835.3981 -4339.7172
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300 2381.4836 -1994.2492 0 -1840.6415 16508.04
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350 2330.8663 -1996.6588 0 -1846.3161 24194.447
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400 2212.6035 -1994.9278 0 -1852.2131 -9856.3709
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450 2257.7531 -2003.8187 0 -1858.1918 -8029.6019
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500 2211.4385 -2006.9846 0 -1864.345 4152.4867
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Loop time of 3.06076 on 1 procs for 500 steps with 500 atoms
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Performance: 14.114 ns/day, 1.700 hours/ns, 163.358 timesteps/s, 81.679 katom-step/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 | 3.03 | 3.03 | 3.03 | 0.0 | 99.00
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Neigh | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.68
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Comm | 0.0045293 | 0.0045293 | 0.0045293 | 0.0 | 0.15
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Output | 0.00020334 | 0.00020334 | 0.00020334 | 0.0 | 0.01
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Modify | 0.0038919 | 0.0038919 | 0.0038919 | 0.0 | 0.13
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Other | | 0.001352 | | | 0.04
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Nlocal: 500 ave 500 max 500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1767 ave 1767 max 1767 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 18059 ave 18059 max 18059 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 36118 ave 36118 max 36118 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 36118
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Ave neighs/atom = 72.236
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Neighbor list builds = 14
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Dangerous builds = 0
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Total wall time: 0:00:03
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