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lammps/examples/balance/log.5Oct16.balance.kspace.g++.4
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LAMMPS (5 Oct 2016)
# 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)
4 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
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 ...
1 neighbor list requests
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
Memory usage per processor = 3.32692 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 52.148338 0 53.647963 94.09503 4738.2137
50 17.850656 42.620113 0 69.389403 142.80556 4738.2137
100 9.4607189 49.700118 0 63.887649 117.51739 4738.2137
150 13.992056 47.731988 0 68.714825 140.56926 4738.2137
200 11.617635 52.509395 0 69.931491 142.6933 4738.2137
250 13.536262 48.330072 0 68.629389 133.91619 4738.2137
300 12.619739 50.32635 0 69.251226 132.46483 4738.2137
350 14.513905 50.104058 0 71.869473 143.37708 4738.2137
400 12.410226 49.786147 0 68.396832 130.38693 4738.2137
450 13.812498 51.076195 0 71.789763 144.8252 4738.2137
500 13.278792 50.270368 0 70.183575 136.8547 4738.2137
Loop time of 5.24456 on 4 procs for 500 steps with 4000 atoms
Performance: 41185.531 tau/day, 95.337 timesteps/s
98.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.64469 | 1.5898 | 2.5249 | 68.8 | 30.31
Kspace | 0.63052 | 2.3872 | 3.9848 | 97.6 | 45.52
Neigh | 0.2153 | 0.986 | 1.9625 | 76.8 | 18.80
Comm | 0.094079 | 0.25333 | 0.3749 | 23.9 | 4.83
Output | 0.0002811 | 0.00035048 | 0.00040078 | 0.3 | 0.01
Modify | 0.013268 | 0.016651 | 0.021077 | 2.6 | 0.32
Other | | 0.01122 | | | 0.21
Nlocal: 1000 ave 2010 max 228 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 7559.75 ave 9255 max 5915 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 127415 ave 215720 max 45292 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 509660
Ave neighs/atom = 127.415
Neighbor list builds = 124
Dangerous builds = 97
Total wall time: 0:00:05
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