forked from lijiext/lammps
94 lines
3.3 KiB
Groff
94 lines
3.3 KiB
Groff
LAMMPS (27 Nov 2018)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# test Vashishta potential for quartz
|
|
|
|
units metal
|
|
boundary p p p
|
|
|
|
atom_style atomic
|
|
|
|
read_data data.quartz
|
|
triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
|
|
2 by 1 by 2 MPI processor grid
|
|
reading atoms ...
|
|
9 atoms
|
|
|
|
replicate 4 4 4
|
|
triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
|
|
2 by 1 by 2 MPI processor grid
|
|
576 atoms
|
|
Time spent = 0.000181913 secs
|
|
velocity all create 2000.0 277387 mom yes
|
|
displace_atoms all move 0.05 0.9 0.4 units box
|
|
|
|
pair_style vashishta
|
|
pair_coeff * * SiO.1990.vashishta Si O
|
|
Reading potential file SiO.1990.vashishta with DATE: 2015-10-14
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 10
|
|
|
|
fix 1 all nve
|
|
thermo 10
|
|
timestep 0.001
|
|
|
|
#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
|
|
#dump_modify 1 element Si O
|
|
|
|
run 100
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 10 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 10.3
|
|
ghost atom cutoff = 10.3
|
|
binsize = 5.15, bins = 6 4 5
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair vashishta, perpetual
|
|
attributes: full, newton on
|
|
pair build: full/bin/atomonly
|
|
stencil: full/bin/3d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 2.851 | 2.851 | 2.851 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 2000 -5280.875 0 -5132.2259 -20502.321
|
|
10 895.65237 -5198.402 0 -5131.833 419.34676
|
|
20 932.93463 -5201.1569 0 -5131.8169 -21407.961
|
|
30 936.09591 -5201.3998 0 -5131.8248 -32531.168
|
|
40 930.05159 -5201.0073 0 -5131.8816 -46445.212
|
|
50 904.64676 -5199.062 0 -5131.8245 -31402.385
|
|
60 1005.5353 -5206.5725 0 -5131.8365 -29790.442
|
|
70 941.02343 -5201.7644 0 -5131.8232 -23046.796
|
|
80 1020.1044 -5207.6763 0 -5131.8574 -13488.675
|
|
90 912.75535 -5199.651 0 -5131.8108 2715.5897
|
|
100 998.97588 -5206.1008 0 -5131.8523 6024.3651
|
|
Loop time of 0.33693 on 4 procs for 100 steps with 576 atoms
|
|
|
|
Performance: 25.643 ns/day, 0.936 hours/ns, 296.798 timesteps/s
|
|
97.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.28209 | 0.28996 | 0.30024 | 1.3 | 86.06
|
|
Neigh | 0.019293 | 0.020102 | 0.021493 | 0.6 | 5.97
|
|
Comm | 0.014259 | 0.025857 | 0.034626 | 4.9 | 7.67
|
|
Output | 0.00024128 | 0.00035256 | 0.00068545 | 0.0 | 0.10
|
|
Modify | 0.00024343 | 0.00025165 | 0.00026345 | 0.0 | 0.07
|
|
Other | | 0.0004103 | | | 0.12
|
|
|
|
Nlocal: 144 ave 146 max 143 min
|
|
Histogram: 2 0 0 1 0 0 0 0 0 1
|
|
Nghost: 3031 ave 3032 max 3030 min
|
|
Histogram: 1 0 0 0 0 2 0 0 0 1
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 52617.5 ave 53258 max 52208 min
|
|
Histogram: 2 0 0 0 1 0 0 0 0 1
|
|
|
|
Total # of neighbors = 210470
|
|
Ave neighs/atom = 365.399
|
|
Neighbor list builds = 10
|
|
Dangerous builds = 10
|
|
|
|
Total wall time: 0:00:00
|