forked from lijiext/lammps
118 lines
4.3 KiB
Groff
118 lines
4.3 KiB
Groff
|
LAMMPS (27 Nov 2018)
|
||
|
|
using 1 OpenMP thread(s) per MPI task
|
||
|
|
# 3d Lennard-Jones melt
|
||
|
|
|
||
|
|
units lj
|
||
|
|
#atom_style charge
|
||
|
|
processors * 1 1
|
||
|
|
|
||
|
|
lattice fcc 0.8442
|
||
|
|
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||
|
|
region box block 0 10 0 10 0 10
|
||
|
|
create_box 3 box
|
||
|
|
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||
|
|
2 by 1 by 1 MPI processor grid
|
||
|
|
create_atoms 1 box
|
||
|
|
Created 4000 atoms
|
||
|
|
Time spent = 0.000510931 secs
|
||
|
|
mass * 1.0
|
||
|
|
|
||
|
|
region long block 3 6 0 10 0 10
|
||
|
|
set region long type 2
|
||
|
|
1400 settings made for type
|
||
|
|
#set type 1:2 charge 0.0
|
||
|
|
|
||
|
|
velocity all create 1.0 87287
|
||
|
|
|
||
|
|
pair_style lj/long/coul/long long off 2.5
|
||
|
|
pair_coeff * * 1.0 1.0 2.5
|
||
|
|
pair_coeff * 2 1.0 1.0 5.0
|
||
|
|
|
||
|
|
kspace_style pppm/disp 1.0e-4
|
||
|
|
kspace_modify gewald/disp 0.1
|
||
|
|
|
||
|
|
neighbor 0.3 bin
|
||
|
|
neigh_modify every 2 delay 4 check yes
|
||
|
|
|
||
|
|
group fast type 1
|
||
|
|
2600 atoms in group fast
|
||
|
|
group slow type 2
|
||
|
|
1400 atoms in group slow
|
||
|
|
fix 0 all balance 20 1.0 shift x 5 1.0 weight group 2 fast 1.0 slow 2.0 weight time 0.66
|
||
|
|
|
||
|
|
fix 1 all nve
|
||
|
|
|
||
|
|
#dump id all atom 50 dump.melt
|
||
|
|
|
||
|
|
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||
|
|
#dump_modify 2 pad 3
|
||
|
|
|
||
|
|
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||
|
|
#dump_modify 3 pad 3
|
||
|
|
|
||
|
|
thermo 50
|
||
|
|
run 500
|
||
|
|
PPPMDisp initialization ...
|
||
|
|
Dispersion G vector (1/distance) = 0.1
|
||
|
|
Dispersion grid = 2 2 2
|
||
|
|
Dispersion stencil order = 5
|
||
|
|
Dispersion estimated absolute RMS force accuracy = 1.01251
|
||
|
|
Dispersion estimated absolute real space RMS force accuracy = 1.01251
|
||
|
|
Dispersion estimated absolute kspace RMS force accuracy = 7.29446e-07
|
||
|
|
Disperion estimated relative force accuracy = 1.01251
|
||
|
|
using double precision FFTs
|
||
|
|
3d grid and FFT values/proc dispersion = 294 4
|
||
|
|
Neighbor list info ...
|
||
|
|
update every 2 steps, delay 4 steps, check yes
|
||
|
|
max neighbors/atom: 2000, page size: 100000
|
||
|
|
master list distance cutoff = 5.3
|
||
|
|
ghost atom cutoff = 5.3
|
||
|
|
binsize = 2.65, bins = 7 7 7
|
||
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||
|
|
(1) pair lj/long/coul/long, perpetual
|
||
|
|
attributes: half, newton on
|
||
|
|
pair build: half/bin/atomonly/newton
|
||
|
|
stencil: half/bin/3d/newton
|
||
|
|
bin: standard
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 4.846 | 5.014 | 5.182 Mbytes
|
||
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
||
|
|
0 1 52.148338 0 53.647963 94.09503 4738.2137
|
||
|
|
50 17.747599 42.836975 0 69.451719 143.44398 4738.2137
|
||
|
|
100 9.0390947 49.78615 0 63.341402 117.79296 4738.2137
|
||
|
|
150 13.456072 47.810527 0 67.989589 140.52068 4738.2137
|
||
|
|
200 11.358932 52.542448 0 69.576586 142.87196 4738.2137
|
||
|
|
250 13.204593 48.601437 0 68.403375 134.97484 4738.2137
|
||
|
|
300 12.061996 50.642194 0 68.730665 133.27077 4738.2137
|
||
|
|
350 14.107163 50.201375 0 71.356829 143.54662 4738.2137
|
||
|
|
400 12.053939 50.221116 0 68.297504 132.01999 4738.2137
|
||
|
|
450 13.523963 50.829687 0 71.11056 143.8183 4738.2137
|
||
|
|
500 13.135822 50.150114 0 69.848921 137.26364 4738.2137
|
||
|
|
Loop time of 6.95261 on 2 procs for 500 steps with 4000 atoms
|
||
|
|
|
||
|
|
Performance: 31067.471 tau/day, 71.915 timesteps/s
|
||
|
|
99.5% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 2.8521 | 3.0997 | 3.3472 | 14.1 | 44.58
|
||
|
|
Kspace | 1.1859 | 1.303 | 1.4202 | 10.3 | 18.74
|
||
|
|
Neigh | 2.2324 | 2.387 | 2.5417 | 10.0 | 34.33
|
||
|
|
Comm | 0.1003 | 0.12513 | 0.14996 | 7.0 | 1.80
|
||
|
|
Output | 0.00033641 | 0.00036693 | 0.00039744 | 0.0 | 0.01
|
||
|
|
Modify | 0.026408 | 0.02737 | 0.028331 | 0.6 | 0.39
|
||
|
|
Other | | 0.009989 | | | 0.14
|
||
|
|
|
||
|
|
Nlocal: 2000 ave 2316 max 1684 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||
|
|
Nghost: 9543.5 ave 9675 max 9412 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||
|
|
Neighs: 254445 ave 276022 max 232868 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 508890
|
||
|
|
Ave neighs/atom = 127.222
|
||
|
|
Neighbor list builds = 124
|
||
|
|
Dangerous builds = 97
|
||
|
|
Total wall time: 0:00:06
|