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lammps/examples/USER/misc/meam_spline/log.4May2017.meam-spline.Si.g++.1
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log.4May2017.meam-spline.Si.g++.1
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LAMMPS (13 Apr 2017)
using 1 OpenMP thread(s) per MPI task
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 3.98
Lattice spacing in x,y,z = 3.98 3.98 3.98
region box block 0 5 0 5 0 5
create_box 1 box
Created orthogonal box = (0 0 0) to (19.9 19.9 19.9)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
pair_style meam/spline
pair_coeff * * Si_1.meam.spline Si
Reading potential file Si_1.meam.spline with DATE: 2012-02-01
mass * 28.085
velocity all create 500.0 44226611
fix 1 all nvt temp 500.0 500.0 1.0
thermo 50
run 500
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 7 7 7
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.892 | 3.892 | 3.892 Mbytes
Step Temp E_pair E_mol TotEng Press
0 500 -1847.729 0 -1815.4786 1813162.7
50 1934.0932 -1940.8016 0 -1816.051 -48657.676
100 2570.1286 -1984.8725 0 -1819.0971 8002.4248
150 2566.7917 -1990.2724 0 -1824.7123 16819.447
200 2555.1319 -1995.2233 0 -1830.4152 5891.5313
250 2487.2881 -1995.8302 0 -1835.3981 -4339.7172
300 2381.4836 -1994.2492 0 -1840.6415 16508.04
350 2330.8663 -1996.6588 0 -1846.3161 24194.447
400 2212.6035 -1994.9278 0 -1852.2131 -9856.3709
450 2257.7531 -2003.8187 0 -1858.1918 -8029.6019
500 2211.4385 -2006.9846 0 -1864.345 4152.4867
Loop time of 5.13837 on 1 procs for 500 steps with 500 atoms
Performance: 8.407 ns/day, 2.855 hours/ns, 97.307 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.0952 | 5.0952 | 5.0952 | 0.0 | 99.16
Neigh | 0.026447 | 0.026447 | 0.026447 | 0.0 | 0.51
Comm | 0.0063307 | 0.0063307 | 0.0063307 | 0.0 | 0.12
Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00
Modify | 0.0082877 | 0.0082877 | 0.0082877 | 0.0 | 0.16
Other | | 0.00187 | | | 0.04
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1767 ave 1767 max 1767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 18059 ave 18059 max 18059 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 36118 ave 36118 max 36118 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 36118
Ave neighs/atom = 72.236
Neighbor list builds = 14
Dangerous builds = 0
Total wall time: 0:00:05
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