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lammps/examples/balance/log.27Sep16.balance.neigh.static.g++.4
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LAMMPS (26 Sep 2016)
# 3d Lennard-Jones melt
units lj
atom_style atomic
processors * 1 1
variable factor index 1.0
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
neighbor 0.3 bin
neigh_modify every 2 delay 4 check yes
balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
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: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65)
rebalancing time: 0.00040102 seconds
iteration count = 3
neigh weight factor: 0.8
initial/final max load/proc = 1200 1000
initial/final imbalance factor = 1.2 1
x cuts: 0 0.25 0.5 0.71875 1
y cuts: 0 1
z cuts: 0 1
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 250 post no
Memory usage per processor = 2.77892 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1 -6.9453205 0 -5.4456955 -5.6812358
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
Loop time of 1.42566 on 4 procs for 250 steps with 4000 atoms
99.0% CPU use with 4 MPI tasks x no OpenMP threads
balance 1.0 shift x 10 1.0 weight neigh 0.8
rebalancing time: 0.000426054 seconds
iteration count = 10
neigh weight factor: 0.8
initial/final max load/proc = 1687.06 1002.87
initial/final imbalance factor = 1.68662 1.0026
x cuts: 0 0.306885 0.452881 0.599335 1
y cuts: 0 1
z cuts: 0 1
run 250 post no
Memory usage per processor = 2.7999 Mbytes
Step Temp E_pair E_mol TotEng Press
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
Loop time of 1.02512 on 4 procs for 250 steps with 4000 atoms
99.4% CPU use with 4 MPI tasks x no OpenMP threads
balance 1.0 shift x 10 1.0 weight neigh 0.8
rebalancing time: 0.000252008 seconds
iteration count = 10
neigh weight factor: 0.8
initial/final max load/proc = 1054.41 1008.56
initial/final imbalance factor = 1.05567 1.00976
x cuts: 0 0.303588 0.449887 0.597189 1
y cuts: 0 1
z cuts: 0 1
run 250 post no
Memory usage per processor = 2.7999 Mbytes
Step Temp E_pair E_mol TotEng Press
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
Loop time of 1.03672 on 4 procs for 250 steps with 4000 atoms
99.5% CPU use with 4 MPI tasks x no OpenMP threads
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
rebalancing time: 0.000267982 seconds
iteration count = 10
neigh weight factor: 0.8
time weight factor: 0.6
initial/final max load/proc = 1393.27 1116.61
initial/final imbalance factor = 1.25201 1.0034
x cuts: 0 0.337163 0.448601 0.555904 1
y cuts: 0 1
z cuts: 0 1
run 250
Memory usage per processor = 2.7999 Mbytes
Step Temp E_pair E_mol TotEng Press
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
Loop time of 1.07042 on 4 procs for 250 steps with 4000 atoms
Performance: 100895.237 tau/day, 233.554 timesteps/s
99.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.56894 | 0.64706 | 0.72522 | 8.1 | 60.45
Neigh | 0.091286 | 0.17756 | 0.29256 | 20.9 | 16.59
Comm | 0.042178 | 0.23721 | 0.40194 | 31.6 | 22.16
Output | 0.00012493 | 0.0001505 | 0.00017571 | 0.1 | 0.01
Modify | 0.0016253 | 0.0032219 | 0.0054028 | 2.9 | 0.30
Other | | 0.005214 | | | 0.49
Nlocal: 1000 ave 1695 max 489 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8733.5 ave 10199 max 7650 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 150170 ave 166473 max 132232 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 600681
Ave neighs/atom = 150.17
Neighbor list builds = 25
Dangerous builds = 0
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
rebalancing time: 0.000238895 seconds
iteration count = 10
neigh weight factor: 0.8
time weight factor: 0.6
initial/final max load/proc = 1167.62 1095.43
initial/final imbalance factor = 1.07395 1.00755
x cuts: 0 0.345978 0.449963 0.551398 1
y cuts: 0 1
z cuts: 0 1
run 250
Memory usage per processor = 2.7999 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797
Loop time of 1.11596 on 4 procs for 250 steps with 4000 atoms
Performance: 96777.859 tau/day, 224.023 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.56315 | 0.66085 | 0.76319 | 10.9 | 59.22
Neigh | 0.085606 | 0.18033 | 0.29805 | 21.9 | 16.16
Comm | 0.044225 | 0.2661 | 0.4596 | 35.4 | 23.84
Output | 0.00015068 | 0.0001756 | 0.00020194 | 0.1 | 0.02
Modify | 0.0015557 | 0.0032289 | 0.0054245 | 3.0 | 0.29
Other | | 0.005279 | | | 0.47
Nlocal: 1000 ave 1694 max 462 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 8755.25 ave 10227 max 7675 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 149995 ave 173733 max 125545 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 599979
Ave neighs/atom = 149.995
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:05
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