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lammps/examples/balance/log.5Oct16.balance.neigh.rcb.g++.4
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log.5Oct16.balance.neigh.rcb.g++.4
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LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt
units lj
atom_style atomic
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
velocity all create 1.0 87287
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
pair_coeff * 2 1.0 1.0 5.0
comm_style tiled
neighbor 0.3 bin
neigh_modify every 2 delay 4 check yes
fix p all property/atom d_WEIGHT
fix 0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
compute p all property/atom d_WEIGHT
variable maximb equal f_0[1]
variable iter equal f_0[2]
variable prev equal f_0[3]
variable final equal f_0
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
fix 1 all nve
#dump id all atom 50 dump.melt
#dump id all custom 50 dump.lammpstrj id type x y z c_p
#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 250
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
WARNING: Balance weight neigh skipped b/c no list found (../imbalance_neigh.cpp:67)
Memory usage per processor = 2.90262 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
Loop time of 0.956315 on 4 procs for 250 steps with 4000 atoms
Performance: 112933.523 tau/day, 261.420 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.5859 | 0.6311 | 0.66986 | 4.1 | 65.99
Neigh | 0.16996 | 0.18014 | 0.19678 | 2.4 | 18.84
Comm | 0.078254 | 0.13416 | 0.18229 | 10.9 | 14.03
Output | 0.00025582 | 0.0002594 | 0.00026608 | 0.0 | 0.03
Modify | 0.0051248 | 0.0054137 | 0.0057077 | 0.3 | 0.57
Other | | 0.005242 | | | 0.55
Nlocal: 1000 ave 1103 max 932 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Nghost: 7617 ave 7871 max 7360 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 149349 ave 169737 max 137211 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Total # of neighbors = 597396
Ave neighs/atom = 149.349
Neighbor list builds = 25
Dangerous builds = 0
run 250
Memory usage per processor = 2.90266 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
Loop time of 0.97826 on 4 procs for 250 steps with 4000 atoms
Performance: 110400.094 tau/day, 255.556 timesteps/s
99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.62013 | 0.63258 | 0.63864 | 0.9 | 64.66
Neigh | 0.17712 | 0.18068 | 0.18788 | 1.0 | 18.47
Comm | 0.14206 | 0.15504 | 0.17108 | 2.7 | 15.85
Output | 0.00014997 | 0.00018102 | 0.000247 | 0.3 | 0.02
Modify | 0.0047612 | 0.0049355 | 0.0050402 | 0.1 | 0.50
Other | | 0.004845 | | | 0.50
Nlocal: 1000 ave 1003 max 997 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 7662.75 ave 7668 max 7656 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Neighs: 149308 ave 151009 max 146887 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 597231
Ave neighs/atom = 149.308
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:01
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