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lammps/examples/balance/log.27Sep16.balance.var.dynamic.g++.2
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LAMMPS (26 Sep 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)
2 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
neighbor 0.3 bin
neigh_modify every 2 delay 4 check yes
fix p all property/atom d_WEIGHT
compute p all property/atom d_WEIGHT
group fast type 1
2600 atoms in group fast
group slow type 2
1400 atoms in group slow
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
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
rebalancing time: 0.000465155 seconds
iteration count = 10
group weights: fast=0.8 slow=2.5
storing weight in atom property d_WEIGHT
initial/final max load/proc = 2960 3120
initial/final imbalance factor = 1.06093 1.11828
x cuts: 0 0.449707 1
y cuts: 0 1
z cuts: 0 1
variable lastweight atom c_p
fix 0 all balance 50 1.0 shift x 10 1.0 weight var lastweight weight time 0.5 weight store 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 500
Memory usage per processor = 3.23652 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
Loop time of 3.69088 on 2 procs for 500 steps with 4000 atoms
Performance: 58522.605 tau/day, 135.469 timesteps/s
99.7% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.3504 | 2.5517 | 2.7529 | 12.6 | 69.13
Neigh | 0.64397 | 0.73493 | 0.82589 | 10.6 | 19.91
Comm | 0.084433 | 0.37799 | 0.67156 | 47.7 | 10.24
Output | 0.00024199 | 0.00026727 | 0.00029254 | 0.2 | 0.01
Modify | 0.013371 | 0.014984 | 0.016598 | 1.3 | 0.41
Other | | 0.01102 | | | 0.30
Nlocal: 2000 ave 2358 max 1642 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10463 ave 11178 max 9748 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298070 ave 345748 max 250391 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596139
Ave neighs/atom = 149.035
Neighbor list builds = 51
Dangerous builds = 0
run 500
Memory usage per processor = 3.24081 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 4738.2137
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 4738.2137
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 4738.2137
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 4738.2137
800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 4738.2137
850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 4738.2137
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
Loop time of 4.04546 on 2 procs for 500 steps with 4000 atoms
Performance: 53393.133 tau/day, 123.595 timesteps/s
99.4% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.0718 | 2.5709 | 3.0701 | 31.1 | 63.55
Neigh | 0.58891 | 0.73311 | 0.87732 | 16.8 | 18.12
Comm | 0.068946 | 0.71436 | 1.3598 | 76.4 | 17.66
Output | 0.00024986 | 0.00027978 | 0.00030971 | 0.2 | 0.01
Modify | 0.012742 | 0.015146 | 0.01755 | 2.0 | 0.37
Other | | 0.01163 | | | 0.29
Nlocal: 2000 ave 2384 max 1616 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10412.5 ave 11172 max 9653 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 300836 ave 358757 max 242914 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 601671
Ave neighs/atom = 150.418
Neighbor list builds = 51
Dangerous builds = 0
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
rebalancing time: 0.000392914 seconds
iteration count = 10
group weights: fast=0.8 slow=2.5
storing weight in atom property d_WEIGHT
initial/final max load/proc = 3464.4 2800.6
initial/final imbalance factor = 1.24172 1.0038
x cuts: 0 0.454927 1
y cuts: 0 1
z cuts: 0 1
fix 0 all balance 50 1.0 shift x 5 1.0 weight var lastweight weight neigh 0.5 weight store WEIGHT
run 500
Memory usage per processor = 3.24081 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137
1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 4738.2137
1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 4738.2137
1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 4738.2137
1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134 4738.2137
1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137
1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137
1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137
1450 0.54218439 -6.2574683 0 -5.444395 -1.7901189 4738.2137
1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
Loop time of 3.50707 on 2 procs for 500 steps with 4000 atoms
Performance: 61589.821 tau/day, 142.569 timesteps/s
99.8% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.4976 | 2.5822 | 2.6669 | 5.3 | 73.63
Neigh | 0.69706 | 0.73285 | 0.76865 | 4.2 | 20.90
Comm | 0.11878 | 0.16671 | 0.21464 | 11.7 | 4.75
Output | 0.00026321 | 0.00028443 | 0.00030565 | 0.1 | 0.01
Modify | 0.013662 | 0.014432 | 0.015203 | 0.6 | 0.41
Other | | 0.01054 | | | 0.30
Nlocal: 2000 ave 2113 max 1887 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10348.5 ave 10873 max 9824 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 302958 ave 314826 max 291091 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 605917
Ave neighs/atom = 151.479
Neighbor list builds = 51
Dangerous builds = 0
run 500
Memory usage per processor = 3.24081 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
1550 0.5371361 -6.250403 0 -5.4449003 -1.7647032 4738.2137
1600 0.54679572 -6.2646443 0 -5.4446558 -1.8115723 4738.2137
1650 0.53806586 -6.2519009 0 -5.4450039 -1.7409151 4738.2137
1700 0.53479442 -6.2469034 0 -5.4449123 -1.7162447 4738.2137
1750 0.53714075 -6.2506513 0 -5.4451416 -1.7340207 4738.2137
1800 0.52750518 -6.2358818 0 -5.4448219 -1.6875359 4738.2137
1850 0.54585315 -6.2629365 0 -5.4443615 -1.7758587 4738.2137
1900 0.53011039 -6.238762 0 -5.4437952 -1.6381988 4738.2137
1950 0.54287744 -6.2583143 0 -5.4442018 -1.7367676 4738.2137
2000 0.52770954 -6.2349628 0 -5.4435964 -1.5593554 4738.2137
Loop time of 3.46214 on 2 procs for 500 steps with 4000 atoms
Performance: 62389.230 tau/day, 144.420 timesteps/s
99.9% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.5495 | 2.5809 | 2.6123 | 2.0 | 74.55
Neigh | 0.68762 | 0.72466 | 0.7617 | 4.4 | 20.93
Comm | 0.12518 | 0.13173 | 0.13829 | 1.8 | 3.80
Output | 0.00024581 | 0.00026357 | 0.00028133 | 0.1 | 0.01
Modify | 0.013486 | 0.014313 | 0.015139 | 0.7 | 0.41
Other | | 0.01028 | | | 0.30
Nlocal: 2000 ave 2135 max 1865 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10311.5 ave 10838 max 9785 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 303996 ave 309135 max 298857 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 607992
Ave neighs/atom = 151.998
Neighbor list builds = 51
Dangerous builds = 0
Total wall time: 0:00:14
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