89 lines
3.2 KiB
Groff
89 lines
3.2 KiB
Groff
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 2 by 2 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) = 3.861 | 3.861 | 3.861 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 500 -1847.729 0 -1815.4786 1813162.7
|
|
50 1923.4262 -1940.0936 0 -1816.0311 -38700.835
|
|
100 2535.2542 -1982.6249 0 -1819.0989 10216.821
|
|
150 2592.8247 -1992.1569 0 -1824.9176 4839.3385
|
|
200 2484.7391 -1990.8452 0 -1830.5775 14040.141
|
|
250 2597.4401 -2003.1619 0 -1835.625 1261.5199
|
|
300 2513.0793 -2002.942 0 -1840.8463 6690.9815
|
|
350 2390.933 -2001.0761 0 -1846.859 -4880.1146
|
|
400 2269.0782 -1999.3441 0 -1852.9867 -4921.4391
|
|
450 2287.5096 -2006.8236 0 -1859.2774 -7313.6151
|
|
500 2303.0918 -2014.0693 0 -1865.518 -9995.1789
|
|
Loop time of 1.46588 on 4 procs for 500 steps with 500 atoms
|
|
|
|
Performance: 29.470 ns/day, 0.814 hours/ns, 341.093 timesteps/s
|
|
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 1.4273 | 1.4292 | 1.432 | 0.1 | 97.50
|
|
Neigh | 0.0068567 | 0.0070301 | 0.0073655 | 0.2 | 0.48
|
|
Comm | 0.019111 | 0.022127 | 0.024148 | 1.2 | 1.51
|
|
Output | 0.00023174 | 0.00024784 | 0.00029206 | 0.0 | 0.02
|
|
Modify | 0.005043 | 0.0052016 | 0.0054417 | 0.2 | 0.35
|
|
Other | | 0.002066 | | | 0.14
|
|
|
|
Nlocal: 125 ave 131 max 118 min
|
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
|
Nghost: 979.25 ave 986 max 975 min
|
|
Histogram: 1 1 0 1 0 0 0 0 0 1
|
|
Neighs: 4541.75 ave 4712 max 4362 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
FullNghs: 9083.5 ave 9485 max 8601 min
|
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
|
|
|
Total # of neighbors = 36334
|
|
Ave neighs/atom = 72.668
|
|
Neighbor list builds = 14
|
|
Dangerous builds = 0
|
|
|
|
Total wall time: 0:00:01
|