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reduce timestep to get correct runs and no crashes. update logs.

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This commit is contained in:
Axel Kohlmeyer
2023-11-03 16:52:35 -04:00
parent 0fbe388cbd
commit 9b88ba595d
51 changed files with 5469 additions and 5248 deletions
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1
examples/balance/in.balance
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@ -50,5 +50,6 @@ fix 10 all balance 50 0.9 rcb
thermo_style custom step temp epair press f_10[3] f_10
thermo 100
timestep 0.001
run 10000

1
examples/balance/in.balance.bond.fast
View File

@ -59,5 +59,6 @@ fix 10 all balance 50 0.9 rcb
thermo_style custom step temp epair press f_10[3] f_10
thermo 100
timestep 0.001
run 10000

1
examples/balance/in.balance.bond.slow
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@ -58,5 +58,6 @@ fix 10 all balance 50 0.9 rcb
thermo_style custom step temp epair press f_10[3] f_10
thermo 100
timestep 0.001
run 40000

242
examples/balance/log.27Nov18.balance.bond.fast.g++.2
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@ -1,242 +0,0 @@
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d circle of particles inside a box with LJ walls
variable b index 0
variable x index 50
variable y index 20
variable d index 20
variable v index 5
variable w index 2
units lj
dimension 2
atom_style bond
boundary f f p
lattice hex 0.85
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
region box block 0 $x 0 $y -0.5 0.5
region box block 0 50 0 $y -0.5 0.5
region box block 0 50 0 20 -0.5 0.5
create_box 1 box bond/types 1 extra/bond/per/atom 6
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
2 by 1 by 1 MPI processor grid
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 10
create_atoms 1 region circle
Created 361 atoms
Time spent = 0.000778913 secs
mass 1 1.0
velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes
velocity all set 5 $w 0 sum yes
velocity all set 5 2 0 sum yes
pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5
bond_style harmonic
bond_coeff 1 10.0 1.2
# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
special_bonds lj/coul 0 1 1
0 = max # of 1-2 neighbors
1 = max # of special neighbors
create_bonds many all all 1 1.0 1.5
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) command create_bonds, occasional
attributes: full, newton on
pair build: full/bin
stencil: full/bin/2d
bin: standard
(2) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d/newton
bin: standard
Added 1014 bonds, new total = 1014
6 = max # of 1-2 neighbors
6 = max # of special neighbors
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
comm_style tiled
comm_modify cutoff 10.0 # because bonds stretch a long ways
fix 10 all balance 50 0.9 rcb
#compute 1 all property/atom proc
#variable p atom (c_1%10)+1
#dump 2 all custom 50 tmp.dump id v_p x y z
#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
thermo_style custom step temp epair press f_10[3] f_10
thermo 100
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 10
binsize = 1.4, bins = 42 29 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.167 | 5.177 Mbytes
Step Temp E_pair Press f_10[3] f_10
0 25.701528 -2.2032569 3.1039469 2 1.0193906
100 27.623422 -6.228166 2.6542136 1.0803324 1.0027701
200 33.35302 -15.746749 3.2018248 1.1246537 1.0027701
300 39.17734 -24.1557 4.9116986 1.1468144 1.0027701
400 41.660701 -27.615203 8.6214678 1.2077562 1.0027701
500 37.154935 -24.096954 3.2656298 1.2243767 1.0083102
600 35.062196 -21.527799 2.3688444 1.1800554 1.0027701
700 36.962955 -22.265373 3.0233424 1.1800554 1.0083102
800 38.514356 -24.625735 5.2876402 1.2077562 1.0027701
900 37.840168 -24.069158 4.443617 1.2022161 1.0083102
1000 36.429396 -23.978878 7.2603394 1.1966759 1.0027701
1100 34.75827 -22.743232 6.6304628 1.1745152 1.0083102
1200 31.057199 -21.46544 3.7869701 1.1634349 1.0083102
1300 33.127345 -22.426161 5.824726 1.0858726 1.0027701
1400 31.678654 -21.604473 3.2219261 1.0360111 1.0083102
1500 28.345212 -18.030807 0.93335223 1.1191136 1.0027701
1600 26.031412 -15.389052 0.82549542 1.1080332 1.0027701
1700 25.082832 -13.48625 1.0006592 1.0858726 1.0027701
1800 25.673875 -13.965883 0.54607043 1.0692521 1.0027701
1900 26.530842 -13.979318 2.0285449 1.1024931 1.0027701
2000 25.910771 -14.244515 1.9592232 1.1191136 1.0027701
2100 28.505636 -16.220559 1.7154775 1.1191136 1.0027701
2200 28.142753 -15.564302 2.9946076 1.1135734 1.0027701
2300 26.606225 -13.734442 1.4589278 1.0083102 1.0083102
2400 25.664988 -12.389759 1.3450183 1.0360111 1.0027701
2500 25.145328 -11.815173 0.48162788 1.0360111 1.0027701
2600 26.654868 -13.916929 2.8361012 1.0581717 1.0083102
2700 27.3758 -15.495452 4.1206412 1.0360111 1.0027701
2800 23.60864 -14.520038 1.8948923 1.0193906 1.0027701
2900 20.604557 -12.901121 0.17526991 1.0138504 1.0027701
3000 20.852473 -12.756946 -0.44987285 1.0360111 1.0027701
3100 21.934986 -12.797691 0.76186765 1.0415512 1.0027701
3200 23.293263 -12.368233 0.021937309 1.0526316 1.0027701
3300 22.091492 -10.88605 0.013006632 1.0415512 1.0083102
3400 23.535429 -10.937804 2.0738989 1.0360111 1.0027701
3500 24.503573 -12.202994 1.126785 1.0581717 1.0027701
3600 23.54503 -12.745709 0.39022194 1.0858726 1.0027701
3700 22.658187 -10.986188 -0.18869692 1.0692521 1.0027701
3800 21.282045 -9.7879088 -0.061253454 1.0193906 1.0027701
3900 20.571754 -9.1157993 -1.0178917 1.0526316 1.0027701
4000 23.779702 -10.230328 1.0778525 1.0581717 1.0083102
4100 23.675854 -10.63724 0.59402249 1.0415512 1.0027701
4200 24.058963 -11.89505 0.3866378 1.0526316 1.0027701
4300 22.683721 -11.358978 1.8269036 1.0470914 1.0083102
4400 23.002345 -11.081443 0.4529456 1.0415512 1.0027701
4500 21.984542 -10.233276 -0.60718244 1.0415512 1.0083102
4600 22.079237 -9.979061 0.53013572 1.0415512 1.0027701
4700 22.336961 -10.323583 -0.37512832 1.0249307 1.0027701
4800 23.351699 -10.143724 0.95694397 1.0470914 1.0027701
4900 23.643954 -10.687354 1.6062522 1.0858726 1.0083102
5000 25.158132 -11.532398 1.3083639 1.0914127 1.0027701
5100 23.755521 -10.978548 0.60587307 1.0470914 1.0027701
5200 21.842692 -10.443216 -0.41185899 1.0637119 1.0027701
5300 22.828066 -10.871114 1.1754353 1.0470914 1.0027701
5400 24.883977 -12.39165 0.65101173 1.0470914 1.0027701
5500 22.908286 -11.419431 1.4712698 1.0637119 1.0027701
5600 22.718634 -12.083974 1.5706808 1.0526316 1.0027701
5700 23.080763 -11.464882 1.2979578 1.0304709 1.0083102
5800 21.877026 -11.483185 0.279772 1.0360111 1.0027701
5900 22.526809 -10.868636 0.37121786 1.0637119 1.0083102
6000 22.908857 -10.311118 0.58244569 1.0526316 1.0083102
6100 22.399847 -10.222706 0.87875674 1.0858726 1.0027701
6200 22.623463 -10.035541 -0.25811274 1.0304709 1.0027701
6300 21.518006 -10.017552 -0.98187611 1.0470914 1.0083102
6400 21.269816 -11.297716 0.20058535 1.0138504 1.0027701
6500 23.362834 -11.263306 0.47670072 1.0692521 1.0027701
6600 23.705236 -12.358492 -0.63286237 1.0027701 1.0027701
6700 22.410623 -10.849516 0.57027834 1.0581717 1.0083102
6800 21.661639 -9.3981379 0.38726515 1.0470914 1.0027701
6900 21.856521 -8.8451751 0.053822789 1.0304709 1.0027701
7000 21.069495 -8.6443387 -0.10412144 1.0193906 1.0027701
7100 22.305494 -10.098469 -0.22662961 1.0581717 1.0027701
7200 23.52884 -11.055929 -0.099869868 1.0692521 1.0027701
7300 24.042008 -11.411758 2.0528788 1.0415512 1.0027701
7400 22.870777 -12.408763 0.33346225 1.0249307 1.0027701
7500 21.290152 -10.963058 0.26940112 1.0083102 1.0027701
7600 21.702686 -10.36214 0.84057004 1.0083102 1.0027701
7700 22.478034 -10.832724 -0.70855164 1.0747922 1.0027701
7800 22.856853 -11.161008 -0.88354803 1.0083102 1.0083102
7900 22.579842 -10.789899 0.40865274 1.0360111 1.0027701
8000 24.364281 -12.116023 -0.44788445 1.0249307 1.0083102
8100 22.993409 -10.261331 0.44712215 1.0193906 1.0027701
8200 23.006207 -10.723372 1.2357091 1.0415512 1.0083102
8300 23.292233 -10.041314 2.143692 1.0581717 1.0027701
8400 21.658087 -10.089378 -0.25838681 1.0083102 1.0027701
8500 23.268456 -10.356603 0.089787317 1.0526316 1.0083102
8600 22.572019 -10.32801 0.12320758 1.0526316 1.0027701
8700 22.970465 -10.662456 0.57027398 1.0581717 1.0083102
8800 23.515552 -10.415842 1.0048598 1.0138504 1.0083102
8900 22.733961 -10.343495 0.19917627 1.0360111 1.0083102
9000 21.835458 -9.8740971 -1.0653164 1.0193906 1.0027701
9100 22.062821 -9.2303832 0.21428267 1.0415512 1.0083102
9200 23.020404 -10.321542 -0.48757848 1.0193906 1.0083102
9300 22.529362 -9.2916938 0.57056277 1.0415512 1.0027701
9400 23.301911 -10.538876 0.80637627 1.0138504 1.0027701
9500 21.984286 -9.4754676 -0.19048233 1.0193906 1.0027701
9600 23.710224 -10.274983 0.72268146 1.0249307 1.0027701
9700 22.317038 -9.3509008 -0.45727658 1.0360111 1.0027701
9800 23.41615 -10.026331 -0.45909049 1.0415512 1.0027701
9900 22.130299 -11.18528 -0.15359132 1.0747922 1.0027701
10000 23.273859 -11.337403 0.4036321 1.0304709 1.0083102
Loop time of 1.18289 on 2 procs for 10000 steps with 361 atoms
Performance: 3652073.393 tau/day, 8453.874 timesteps/s
97.0% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.25191 | 0.25685 | 0.2618 | 1.0 | 21.71
Bond | 0.097655 | 0.098332 | 0.099009 | 0.2 | 8.31
Neigh | 0.53258 | 0.53993 | 0.54728 | 1.0 | 45.65
Comm | 0.13457 | 0.15372 | 0.17288 | 4.9 | 13.00
Output | 0.0013587 | 0.0016007 | 0.0018427 | 0.6 | 0.14
Modify | 0.074109 | 0.074314 | 0.074518 | 0.1 | 6.28
Other | | 0.05813 | | | 4.91
Nlocal: 180.5 ave 182 max 179 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 172.5 ave 175 max 170 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 1421 ave 1488 max 1354 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 2842
Ave neighs/atom = 7.87258
Ave special neighs/atom = 5.61773
Neighbor list builds = 4884
Dangerous builds = 0
Total wall time: 0:00:01

242
examples/balance/log.27Nov18.balance.bond.fast.g++.4
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@ -1,242 +0,0 @@
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d circle of particles inside a box with LJ walls
variable b index 0
variable x index 50
variable y index 20
variable d index 20
variable v index 5
variable w index 2
units lj
dimension 2
atom_style bond
boundary f f p
lattice hex 0.85
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
region box block 0 $x 0 $y -0.5 0.5
region box block 0 50 0 $y -0.5 0.5
region box block 0 50 0 20 -0.5 0.5
create_box 1 box bond/types 1 extra/bond/per/atom 6
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
2 by 2 by 1 MPI processor grid
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 10
create_atoms 1 region circle
Created 361 atoms
Time spent = 0.00067687 secs
mass 1 1.0
velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes
velocity all set 5 $w 0 sum yes
velocity all set 5 2 0 sum yes
pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5
bond_style harmonic
bond_coeff 1 10.0 1.2
# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
special_bonds lj/coul 0 1 1
0 = max # of 1-2 neighbors
1 = max # of special neighbors
create_bonds many all all 1 1.0 1.5
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) command create_bonds, occasional
attributes: full, newton on
pair build: full/bin
stencil: full/bin/2d
bin: standard
(2) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d/newton
bin: standard
Added 1014 bonds, new total = 1014
6 = max # of 1-2 neighbors
6 = max # of special neighbors
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
comm_style tiled
comm_modify cutoff 10.0 # because bonds stretch a long ways
fix 10 all balance 50 0.9 rcb
#compute 1 all property/atom proc
#variable p atom (c_1%10)+1
#dump 2 all custom 50 tmp.dump id v_p x y z
#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
thermo_style custom step temp epair press f_10[3] f_10
thermo 100
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 10
binsize = 1.4, bins = 42 29 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.122 | 5.141 | 5.174 Mbytes
Step Temp E_pair Press f_10[3] f_10
0 25.701528 -2.2032569 3.1039469 3.2354571 1.0526316
100 27.623422 -6.228166 2.6542136 1.2631579 1.0083102
200 33.35302 -15.746749 3.2018248 1.2963989 1.0193906
300 39.17734 -24.1557 4.9116986 1.2963989 1.0193906
400 41.660701 -27.615203 8.6214679 1.3518006 1.0083102
500 37.154928 -24.096946 3.2656177 1.3296399 1.0304709
600 35.059873 -21.524223 2.3729526 1.3296399 1.0083102
700 36.735117 -22.012675 3.266197 1.3296399 1.0083102
800 39.218223 -25.076176 4.7162461 1.4182825 1.0193906
900 38.003628 -24.598176 3.4651756 1.4958449 1.0083102
1000 37.599298 -25.117714 4.6714491 1.2963989 1.0193906
1100 35.587211 -24.476201 4.8766816 1.2077562 1.0083102
1200 33.05745 -21.457847 4.7304313 1.2188366 1.0193906
1300 35.505899 -20.103017 7.0543469 1.1523546 1.0193906
1400 32.687958 -18.411286 2.8022421 1.1523546 1.0083102
1500 30.681103 -13.979491 1.5780815 1.1523546 1.0083102
1600 28.134276 -12.408217 1.4370834 1.2188366 1.0193906
1700 29.150676 -12.486223 1.7118526 1.1745152 1.0083102
1800 29.456937 -11.386522 2.0484739 1.1966759 1.0193906
1900 28.029998 -11.168436 0.38519481 1.1080332 1.0193906
2000 29.476997 -12.337678 1.8878345 1.1523546 1.0083102
2100 30.113294 -12.201714 2.8003366 1.1634349 1.0193906
2200 31.599067 -13.710787 2.5654923 1.2188366 1.0083102
2300 31.333799 -12.269386 1.9573739 1.1412742 1.0193906
2400 28.587094 -10.98229 2.090581 1.1745152 1.0083102
2500 28.012332 -11.416553 2.3293146 1.1855956 1.0083102
2600 28.703189 -13.33369 2.7247345 1.1080332 1.0083102
2700 26.933934 -13.546384 0.71447362 1.0415512 1.0304709
2800 24.556936 -12.231427 0.012081842 1.0526316 1.0193906
2900 24.362943 -10.921093 -0.6063159 1.0858726 1.0193906
3000 24.583358 -10.025143 0.35975315 1.0637119 1.0083102
3100 26.119046 -10.124317 0.75140102 1.0415512 1.0193906
3200 27.665317 -11.418452 0.39942176 1.1301939 1.0083102
3300 27.771434 -9.9777413 0.94693011 1.1080332 1.0083102
3400 25.692188 -9.9016885 2.2582772 1.0415512 1.0083102
3500 27.009276 -10.504438 0.98279258 1.1301939 1.0083102
3600 26.082843 -9.4359595 -0.030819747 1.1301939 1.0083102
3700 23.956851 -8.4601884 -0.45748969 1.0858726 1.0304709
3800 24.92141 -8.3315871 -0.19512647 1.0969529 1.0083102
3900 26.048044 -9.6299934 0.40522014 1.0858726 1.0083102
4000 26.558961 -10.032084 0.56213613 1.1745152 1.0083102
4100 26.949686 -10.133598 1.0140825 1.0747922 1.0083102
4200 25.868196 -9.3971859 1.2758465 1.0969529 1.0083102
4300 24.563369 -9.5992996 0.17389949 1.1191136 1.0193906
4400 24.032818 -10.002668 0.10233743 1.0969529 1.0083102
4500 25.281577 -9.948799 0.7590423 1.1523546 1.0083102
4600 25.010901 -10.195479 -0.24424931 1.0747922 1.0193906
4700 25.062368 -9.2973021 1.1755931 1.0858726 1.0193906
4800 25.70912 -8.890895 1.0780397 1.1080332 1.0193906
4900 26.027757 -10.205469 1.0644859 1.1080332 1.0083102
5000 25.845739 -9.8511049 0.49059257 1.1301939 1.0193906
5100 25.614064 -9.0396911 0.40825814 1.0526316 1.0304709
5200 25.548135 -9.000613 0.81571441 1.1080332 1.0083102
5300 26.592601 -9.2385129 1.4983434 1.0637119 1.0193906
5400 26.230779 -9.8226036 1.0072462 1.0858726 1.0083102
5500 26.809887 -9.9569954 1.4074968 1.0415512 1.0083102
5600 25.722206 -10.240487 -0.5216434 1.0747922 1.0193906
5700 24.973866 -9.0820997 0.92104357 1.0193906 1.0083102
5800 24.257134 -9.5439897 -0.75290789 1.0858726 1.0083102
5900 25.524917 -8.9920216 1.2049479 1.1191136 1.0083102
6000 24.816532 -9.5865764 -0.66634446 1.0637119 1.0193906
6100 27.034385 -9.4017037 1.0769494 1.0969529 1.0083102
6200 24.19144 -8.2292864 0.97913204 1.0415512 1.0193906
6300 26.112877 -9.1531212 0.77578963 1.0526316 1.0193906
6400 25.820541 -9.9662231 -0.092724413 1.0969529 1.0193906
6500 26.181404 -9.5875764 -0.30106405 1.1634349 1.0083102
6600 27.770851 -8.8366116 0.94545206 1.0304709 1.0193906
6700 26.065489 -9.8223382 0.24640067 1.0526316 1.0193906
6800 27.468165 -10.160923 2.7263738 1.0747922 1.0304709
6900 27.317955 -10.356911 1.131609 1.0526316 1.0304709
7000 26.343789 -9.9153453 1.0385354 1.0858726 1.0193906
7100 24.366577 -8.9243936 0.37685043 1.0526316 1.0193906
7200 25.570042 -8.9195237 0.44206575 1.0637119 1.0193906
7300 24.635046 -8.4524117 -0.20581694 1.0193906 1.0193906
7400 27.161863 -7.9885934 1.1323072 1.0858726 1.0193906
7500 26.8044 -9.5703931 0.69476535 1.0858726 1.0193906
7600 27.381006 -10.702178 -0.20230101 1.0526316 1.0083102
7700 26.507406 -9.828117 0.50115907 1.0415512 1.0193906
7800 25.945271 -8.9912842 0.89121191 1.0747922 1.0083102
7900 24.498681 -7.7193231 -0.63874494 1.0858726 1.0083102
8000 24.517408 -7.6046107 -0.91642337 1.0415512 1.0083102
8100 26.388387 -8.1883906 0.093136981 1.1080332 1.0193906
8200 26.261054 -8.7223732 -0.086859057 1.0747922 1.0083102
8300 26.287026 -9.2583895 0.79506804 1.0858726 1.0083102
8400 24.691375 -9.0701909 -0.40058151 1.0637119 1.0193906
8500 25.390612 -7.9499801 0.59874113 1.1412742 1.0193906
8600 26.84383 -8.5520984 0.37618599 1.0637119 1.0083102
8700 25.685137 -7.688836 0.035978149 1.0415512 1.0193906
8800 26.614591 -9.0444146 0.20671465 1.0193906 1.0083102
8900 25.782718 -8.2594705 0.54378816 1.0747922 1.0304709
9000 26.026886 -8.6777252 0.25418163 1.1191136 1.0083102
9100 27.246916 -9.0307861 1.211131 1.0526316 1.0193906
9200 27.282948 -9.180029 -0.0056269613 1.0747922 1.0083102
9300 27.029692 -8.7791461 0.35971649 1.0304709 1.0083102
9400 26.549013 -7.5083174 0.77607249 1.0969529 1.0193906
9500 25.533731 -9.2763668 0.28360762 1.0969529 1.0083102
9600 27.997538 -9.2766769 1.6968428 1.0637119 1.0083102
9700 26.977436 -9.21372 1.8007256 1.0637119 1.0083102
9800 25.547091 -9.1024445 -0.29158273 1.0969529 1.0193906
9900 26.378841 -8.7645665 1.0385835 1.1080332 1.0083102
10000 26.699368 -8.5450739 0.19591452 1.0526316 1.0193906
Loop time of 0.916576 on 4 procs for 10000 steps with 361 atoms
Performance: 4713193.307 tau/day, 10910.170 timesteps/s
92.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.10915 | 0.12374 | 0.14167 | 3.5 | 13.50
Bond | 0.047075 | 0.049849 | 0.054161 | 1.2 | 5.44
Neigh | 0.31176 | 0.3246 | 0.3384 | 1.7 | 35.41
Comm | 0.24271 | 0.26717 | 0.30549 | 4.9 | 29.15
Output | 0.0017068 | 0.0021075 | 0.0031145 | 1.3 | 0.23
Modify | 0.064639 | 0.065705 | 0.067641 | 0.5 | 7.17
Other | | 0.08341 | | | 9.10
Nlocal: 90.25 ave 92 max 89 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 248.25 ave 264 max 230 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 569.5 ave 657 max 519 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Total # of neighbors = 2278
Ave neighs/atom = 6.31025
Ave special neighs/atom = 5.61773
Neighbor list builds = 4964
Dangerous builds = 14
Total wall time: 0:00:00

541
examples/balance/log.27Nov18.balance.bond.slow.g++.2
View File

@ -1,541 +0,0 @@
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d circle of particles inside a box with LJ walls
variable b index 0
variable x index 50
variable y index 20
variable d index 20
# careful not to slam into wall too hard
variable v index 0.3
variable w index 0.08
units lj
dimension 2
atom_style bond
boundary f f p
lattice hex 0.85
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
region box block 0 $x 0 $y -0.5 0.5
region box block 0 50 0 $y -0.5 0.5
region box block 0 50 0 20 -0.5 0.5
create_box 1 box bond/types 1 extra/bond/per/atom 6
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
2 by 1 by 1 MPI processor grid
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 10
create_atoms 1 region circle
Created 361 atoms
Time spent = 0.000762701 secs
mass 1 1.0
velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes
velocity all set 0.3 $w 0 sum yes
velocity all set 0.3 0.08 0 sum yes
pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5
bond_style harmonic
bond_coeff 1 10.0 1.2
create_bonds many all all 1 1.0 1.5
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) command create_bonds, occasional
attributes: full, newton on
pair build: full/bin
stencil: full/bin/2d
bin: standard
(2) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d/newton
bin: standard
Added 1014 bonds, new total = 1014
6 = max # of 1-2 neighbors
30 = max # of 1-3 neighbors
180 = max # of 1-4 neighbors
36 = max # of special neighbors
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
comm_style tiled
fix 10 all balance 50 0.9 rcb
#compute 1 all property/atom proc
#variable p atom (c_1%10)+1
#dump 2 all custom 50 tmp.dump id v_p x y z
#dump 3 all image 200 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
thermo_style custom step temp epair press f_10[3] f_10
thermo 100
run 40000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.079 | 7.108 | 7.137 Mbytes
Step Temp E_pair Press f_10[3] f_10
0 0.57437856 0 0.26099453 2 1.0193906
100 0.29756515 0 0.10149401 1.0027701 1.0027701
200 0.35394813 0 0.075159099 1.0027701 1.0083102
300 0.39245849 0 0.033002384 1.0027701 1.0027701
400 0.34078347 0 -0.020825841 1.0083102 1.0027701
500 0.35201095 0 -0.062637506 1.0027701 1.0027701
600 0.34014717 0 -0.11122965 1.0249307 1.0027701
700 0.3323524 0 -0.11598015 1.0083102 1.0027701
800 0.35116047 0 -0.096162395 1.0138504 1.0027701
900 0.35695352 0 -0.01385176 1.0249307 1.0027701
1000 0.36986539 0 0.056772858 1.0027701 1.0027701
1100 0.34584644 0 0.084941323 1.0138504 1.0027701
1200 0.31921435 0 0.10545078 1.0138504 1.0027701
1300 0.32952819 0 0.124902 1.0027701 1.0027701
1400 0.34497365 0 0.12662081 1.0138504 1.0027701
1500 0.33429243 0 0.096230972 1.0193906 1.0027701
1600 0.33765387 0 0.025800542 1.0193906 1.0027701
1700 0.35134464 0 -0.04422593 1.0083102 1.0027701
1800 0.35003859 0 -0.096745576 1.0083102 1.0083102
1900 0.33839618 0 -0.095465943 1.0027701 1.0027701
2000 0.33732078 0 -0.094652802 1.0027701 1.0027701
2100 0.34552238 0 -0.076729261 1.0083102 1.0027701
2200 0.34893142 0 -0.036853228 1.0083102 1.0083102
2300 0.35379341 0 0.021124847 1.0193906 1.0027701
2400 0.34829744 0 0.09230184 1.0027701 1.0027701
2500 0.33038141 0 0.1399855 1.0027701 1.0083102
2600 0.30983019 0 0.12754742 1.0083102 1.0027701
2700 0.32992561 0 0.10485138 1.0193906 1.0027701
2800 0.34604747 0 0.066174138 1.0083102 1.0027701
2900 0.3444791 0 0.036590652 1.0083102 1.0083102
3000 0.34721342 0 -0.023793368 1.0138504 1.0027701
3100 0.33404314 0 -0.08374223 1.0083102 1.0027701
3200 0.33019355 0 -0.12715599 1.0083102 1.0027701
3300 0.33515177 0 -0.12217394 1.0083102 1.0027701
3400 0.33628481 0 -0.070877624 1.0083102 1.0027701
3500 0.34257038 0 -0.021612062 1.0027701 1.0027701
3600 0.32838009 0 0.030131228 1.0027701 1.0027701
3700 0.34462142 0 0.074586378 1.0138504 1.0027701
3800 0.30891825 0 0.10605673 1.0138504 1.0027701
3900 0.33847951 0 0.13956139 1.0027701 1.0027701
4000 0.32952079 0 0.12688129 1.0027701 1.0027701
4100 0.32646772 0 0.081089042 1.0083102 1.0027701
4200 0.35399503 0 0.013422873 1.0027701 1.0027701
4300 0.33154914 0 -0.050919508 1.0027701 1.0083102
4400 0.34113556 0 -0.083171 1.0249307 1.0027701
4500 0.32651708 0 -0.1063133 1.0193906 1.0027701
4600 0.34359609 0 -0.1076395 1.0027701 1.0027701
4700 0.34973537 0 -0.088231606 1.0138504 1.0027701
4800 0.35198515 0 -0.020901044 1.0027701 1.0027701
4900 0.35187284 0 0.043645941 1.0193906 1.0027701
5000 0.34887336 0 0.095698609 1.0027701 1.0027701
5100 0.30308163 0 0.11649328 1.0138504 1.0027701
5200 0.32401285 0 0.12072411 1.0083102 1.0083102
5300 0.33025072 0 0.10933161 1.0138504 1.0027701
5400 0.33288012 0 0.078356448 1.0083102 1.0027701
5500 0.35142492 0 0.036958063 1.0027701 1.0027701
5600 0.35125368 0 -0.041371343 1.0193906 1.0027701
5700 0.34547744 0 -0.096450846 1.0193906 1.0027701
5800 0.30939887 0 -0.12356656 1.0027701 1.0083102
5900 0.32315628 0 -0.11338676 1.0083102 1.0027701
6000 0.34117485 0 -0.066198961 1.0027701 1.0027701
6100 0.35298043 0 -0.016172816 1.0138504 1.0027701
6200 0.35130653 0 0.027660468 1.0027701 1.0027701
6300 0.35398766 0 0.087221238 1.0027701 1.0027701
6400 0.30963379 0 0.11990957 1.0138504 1.0027701
6500 0.3174541 0 0.14103528 1.0083102 1.0083102
6600 0.31989791 0 0.11575506 1.0083102 1.0083102
6700 0.33811477 0 0.060747353 1.0083102 1.0083102
6800 0.3424043 0 0.010357152 1.0083102 1.0027701
6900 0.34804319 0 -0.042621786 1.0083102 1.0027701
7000 0.35357865 0 -0.067248959 1.0027701 1.0027701
7100 0.33556885 0 -0.10983726 1.0083102 1.0027701
7200 0.33531101 0 -0.112179 1.0027701 1.0027701
7300 0.35742607 0 -0.078405267 1.0083102 1.0027701
7400 0.34577559 0 -0.01985432 1.0027701 1.0083102
7500 0.3498641 0 0.052289439 1.0027701 1.0027701
7600 0.33773715 0 0.092939035 1.0027701 1.0027701
7700 0.33093497 0 0.11924405 1.0083102 1.0027701
7800 0.31435814 0 0.12701724 1.0027701 1.0027701
7900 0.33132217 0 0.10793075 1.0083102 1.0027701
8000 0.33451798 0 0.077993125 1.0027701 1.0027701
8100 0.35188371 0 0.019929977 1.0083102 1.0083102
8200 0.33645742 0 -0.039302079 1.0027701 1.0027701
8300 0.3415632 0 -0.098067982 1.0138504 1.0027701
8400 0.30619282 0 -0.12952879 1.0138504 1.0027701
8500 0.34446484 0 -0.098084709 1.0027701 1.0027701
8600 0.33761673 0 -0.07069818 1.0027701 1.0027701
8700 0.34495452 0 -0.022458056 1.0083102 1.0027701
8800 0.33502983 0 0.027742411 1.0027701 1.0027701
8900 0.35418591 0 0.092390134 1.0083102 1.0083102
9000 0.31648387 0 0.12467398 1.0083102 1.0027701
9100 0.33994825 0 0.14460327 1.0138504 1.0027701
9200 0.33822571 0 0.11273284 1.0027701 1.0027701
9300 0.33260773 0 0.060063671 1.0083102 1.0083102
9400 0.36140305 0 0.021427642 1.0138504 1.0027701
9500 0.34273562 0 -0.034064202 1.0083102 1.0027701
9600 0.33867054 0 -0.089076906 1.0138504 1.0027701
9700 0.32088235 0 -0.12027075 1.0138504 1.0083102
9800 0.3320823 0 -0.11602794 1.0138504 1.0027701
9900 0.33916442 0 -0.080281044 1.0083102 1.0027701
10000 0.34852268 0 -0.01000914 1.0083102 1.0083102
10100 0.32955942 0 0.04258493 1.0027701 1.0083102
10200 0.34487898 0 0.086971308 1.0083102 1.0027701
10300 0.32325593 0 0.11558149 1.0138504 1.0027701
10400 0.30927871 0 0.12239437 1.0027701 1.0027701
10500 0.33176799 0 0.12285937 1.0138504 1.0083102
10600 0.35120027 0 0.084897432 1.0027701 1.0027701
10700 0.33129697 0 0.0053089279 1.0138504 1.0027701
10800 0.36028769 0 -0.04280715 1.0083102 1.0027701
10900 0.35552287 0 -0.084955999 1.0138504 1.0027701
11000 0.3406024 0 -0.096554577 1.0027701 1.0027701
11100 0.33041202 0 -0.10703492 1.0138504 1.0027701
11200 0.32442686 0 -0.084328121 1.0193906 1.0027701
11300 0.35952468 0 -0.020191965 1.0083102 1.0027701
11400 0.34610624 0 0.03440148 1.0138504 1.0027701
11500 0.3415612 0 0.1041929 1.0027701 1.0027701
11600 0.34040042 0 0.13215705 1.0138504 1.0027701
11700 0.33555094 0 0.12738686 1.0193906 1.0027701
11800 0.3458647 0 0.10963398 1.0027701 1.0083102
11900 0.33836678 0 0.067253864 1.0138504 1.0027701
12000 0.34853314 0 0.03201448 1.0027701 1.0027701
12100 0.34600048 0 -0.034833402 1.0083102 1.0027701
12200 0.33145631 0 -0.09865675 1.0083102 1.0027701
12300 0.32848884 0 -0.1248489 1.0083102 1.0027701
12400 0.3321344 0 -0.11266575 1.0027701 1.0083102
12500 0.32622305 0 -0.061634993 1.0083102 1.0083102
12600 0.36213537 0 -0.0090593315 1.0138504 1.0027701
12700 0.34673866 0 0.036734645 1.0138504 1.0027701
12800 0.34606618 0 0.086267678 1.0138504 1.0027701
12900 0.34271431 0 0.12415522 1.0027701 1.0027701
13000 0.31993287 0 0.13879926 1.0027701 1.0083102
13100 0.3422918 0 0.11978905 1.0083102 1.0027701
13200 0.33055236 0 0.062620483 1.0083102 1.0027701
13300 0.34652207 0 0.0043833459 1.0138504 1.0027701
13400 0.33574661 0 -0.04691024 1.0027701 1.0027701
13500 0.33940837 0 -0.074241604 1.0027701 1.0083102
13600 0.32093414 0 -0.1078027 1.0138504 1.0083102
13700 0.34336597 0 -0.10544097 1.0027701 1.0027701
13800 0.35806461 0 -0.072531559 1.0027701 1.0027701
13900 0.35209713 0 -0.018851408 1.0083102 1.0083102
14000 0.35702629 0 0.061046366 1.0027701 1.0027701
14100 0.33234093 0 0.094086465 1.0027701 1.0027701
14200 0.3459466 0 0.12186656 1.0027701 1.0027701
14300 0.3327428 0 0.11396572 1.0027701 1.0027701
14400 0.32409443 0 0.10658903 1.0083102 1.0083102
14500 0.35022184 0 0.083558031 1.0083102 1.0083102
14600 0.34823843 0 0.024605569 1.0083102 1.0083102
14700 0.35298973 0 -0.040418888 1.0027701 1.0027701
14800 0.33679845 0 -0.10067728 1.0027701 1.0027701
14900 0.32790966 0 -0.10925568 1.0083102 1.0027701
15000 0.34208495 0 -0.09568004 1.0193906 1.0027701
15100 0.33647529 0 -0.055652929 1.0027701 1.0027701
15200 0.35328398 0 -0.020236536 1.0083102 1.0027701
15300 0.34252669 0 0.026434179 1.0083102 1.0027701
15400 0.34409435 0 0.094410599 1.0027701 1.0027701
15500 0.32288994 0 0.12034455 1.0083102 1.0027701
15600 0.32109689 0 0.13645185 1.0083102 1.0027701
15700 0.33681572 0 0.098607746 1.0083102 1.0027701
15800 0.33635195 0 0.05570715 1.0083102 1.0083102
15900 0.34289757 0 0.013849092 1.0083102 1.0027701
16000 0.34225547 0 -0.035597548 1.0193906 1.0027701
16100 0.33660991 0 -0.076931881 1.0027701 1.0027701
16200 0.32802152 0 -0.12765884 1.0083102 1.0027701
16300 0.3469374 0 -0.10785455 1.0083102 1.0083102
16400 0.34053641 0 -0.070259853 1.0027701 1.0027701
16500 0.34610591 0 -0.014315306 1.0083102 1.0027701
16600 0.35109001 0 0.041251169 1.0138504 1.0027701
16700 0.34336905 0 0.077996627 1.0193906 1.0027701
16800 0.33277414 0 0.11053634 1.0027701 1.0083102
16900 0.32183338 0 0.11680626 1.0027701 1.0027701
17000 0.34044352 0 0.10806555 1.0138504 1.0027701
17100 0.32967873 0 0.067759786 1.0138504 1.0027701
17200 0.36172278 0 -0.0048631904 1.0083102 1.0083102
17300 0.35619435 0 -0.04215545 1.0027701 1.0027701
17400 0.34540936 0 -0.093994174 1.0083102 1.0027701
17500 0.33193585 0 -0.098831315 1.0083102 1.0027701
17600 0.3544756 0 -0.085660403 1.0083102 1.0083102
17700 0.34505209 0 -0.069640515 1.0193906 1.0083102
17800 0.36291124 0 -0.0063088133 1.0027701 1.0027701
17900 0.34255705 0 0.046794555 1.0027701 1.0027701
18000 0.34163238 0 0.11767705 1.0138504 1.0027701
18100 0.3466445 0 0.1351712 1.0193906 1.0083102
18200 0.33037668 0 0.12703659 1.0027701 1.0027701
18300 0.33677404 0 0.10956306 1.0027701 1.0083102
18400 0.34978954 0 0.087193072 1.0027701 1.0027701
18500 0.33354363 0 0.051095814 1.0138504 1.0027701
18600 0.34651729 0 0.0056245561 1.0027701 1.0027701
18700 0.32622232 0 -0.047319269 1.0027701 1.0083102
18800 0.32978847 0 -0.054929416 1.0138504 1.0027701
18900 0.34192451 0 -0.037252471 1.0027701 1.0027701
19000 0.34061294 0 -0.001167235 1.0083102 1.0027701
19100 0.34194478 0 0.016945224 1.0083102 1.0027701
19200 0.33321765 0 0.050665354 1.0193906 1.0027701
19300 0.33197783 0 0.080470585 1.0138504 1.0027701
19400 0.33284715 0 0.12423599 1.0193906 1.0027701
19500 0.33867856 0 0.12689524 1.0027701 1.0027701
19600 0.36092786 0 0.11417704 1.0027701 1.0027701
19700 0.34270183 0 0.069038291 1.0249307 1.0083102
19800 0.34880695 0 0.042483681 1.0083102 1.0083102
19900 0.33903644 0 0.034788638 1.0027701 1.0027701
20000 0.32590125 0 0.011383785 1.0083102 1.0083102
20100 0.30358859 0 0.0030743554 1.0138504 1.0027701
20200 0.31830224 0 0.017637826 1.0027701 1.0027701
20300 0.34195438 0 0.072811099 1.0193906 1.0083102
20400 0.31249563 0 0.10063541 1.0083102 1.0027701
20500 0.31544938 0 0.1405794 1.0027701 1.0027701
20600 0.30071644 0 0.12763486 1.0027701 1.0027701
20700 0.2890265 0 0.1136651 1.0083102 1.0027701
20800 0.28962296 0 0.094481978 1.0083102 1.0027701
20900 0.29447212 0 0.0967165 1.0138504 1.0083102
21000 0.31159961 0 0.067307231 1.0027701 1.0027701
21100 0.30490648 0 0.017689358 1.0027701 1.0083102
21200 0.30687262 0 -0.016055512 1.0027701 1.0083102
21300 0.30083286 0 -0.0014988997 1.0083102 1.0027701
21400 0.32070426 0 0.015960302 1.0083102 1.0083102
21500 0.31439311 0 0.038170385 1.0083102 1.0083102
21600 0.32617832 0 0.043263788 1.0083102 1.0027701
21700 0.35151793 0 0.066302727 1.0083102 1.0083102
21800 0.35912885 0 0.070099103 1.0027701 1.0027701
21900 0.32451958 0 0.068935768 1.0083102 1.0027701
22000 0.35219298 0 0.067161227 1.0138504 1.0083102
22100 0.34857705 0 0.032731746 1.0138504 1.0027701
22200 0.34750227 0 0.0056917695 1.0027701 1.0027701
22300 0.34766017 0 -0.0027090483 1.0027701 1.0083102
22400 0.33426062 0 -0.023196063 1.0027701 1.0083102
22500 0.34174625 0 -0.025019717 1.0083102 1.0027701
22600 0.3356145 0 -0.029707418 1.0138504 1.0027701
22700 0.3362653 0 -0.035815733 1.0083102 1.0027701
22800 0.33973405 0 -0.0024705835 1.0193906 1.0027701
22900 0.33813085 0 0.0077527467 1.0027701 1.0027701
23000 0.33339981 0 0.028340744 1.0027701 1.0027701
23100 0.34079832 0 0.018521302 1.0249307 1.0027701
23200 0.33074548 0 0.032378405 1.0138504 1.0083102
23300 0.32965664 0 0.035989589 1.0138504 1.0027701
23400 0.30927749 0 0.024581106 1.0083102 1.0027701
23500 0.32890632 0 0.01092479 1.0138504 1.0083102
23600 0.34137438 0 0.0094839745 1.0083102 1.0027701
23700 0.34512638 0 -0.012392771 1.0138504 1.0027701
23800 0.31781354 0 -0.012908449 1.0027701 1.0027701
23900 0.32405513 0 -0.015018071 1.0027701 1.0027701
24000 0.33549728 0 -0.012812915 1.0083102 1.0083102
24100 0.31368736 0 -0.020818372 1.0027701 1.0027701
24200 0.33533836 0 0.0056121057 1.0027701 1.0027701
24300 0.32530627 0 0.018183931 1.0249307 1.0027701
24400 0.31930662 0 0.027446878 1.0027701 1.0083102
24500 0.33540302 0 0.040307455 1.0193906 1.0027701
24600 0.34020431 0 0.027403921 1.0027701 1.0027701
24700 0.3291814 0 0.01204865 1.0083102 1.0027701
24800 0.31552604 0 0.019654111 1.0083102 1.0083102
24900 0.34727253 0 0.01670543 1.0027701 1.0027701
25000 0.35120105 0 0.0038617562 1.0083102 1.0027701
25100 0.32706871 0 -0.021196623 1.0193906 1.0083102
25200 0.32915282 0 -0.017146508 1.0083102 1.0027701
25300 0.32577518 0 -0.01312495 1.0083102 1.0027701
25400 0.33286855 0 0.0014726193 1.0138504 1.0027701
25500 0.33002601 0 0.0080974022 1.0083102 1.0027701
25600 0.34127655 0 0.014296091 1.0138504 1.0083102
25700 0.34048065 0 0.022513032 1.0083102 1.0027701
25800 0.33029079 0 0.038733531 1.0138504 1.0027701
25900 0.33031324 0 0.026156982 1.0027701 1.0027701
26000 0.32967371 0 0.028727383 1.0027701 1.0083102
26100 0.33775718 0 0.015607478 1.0027701 1.0083102
26200 0.35097144 0 0.012291703 1.0027701 1.0027701
26300 0.34303792 0 0.00094823191 1.0027701 1.0083102
26400 0.33632665 0 -0.0026904889 1.0027701 1.0083102
26500 0.33580127 0 -0.0074168555 1.0138504 1.0083102
26600 0.33063188 0 -0.020378601 1.0027701 1.0083102
26700 0.33581846 0 -0.00084397268 1.0027701 1.0027701
26800 0.32998532 0 0.015932208 1.0083102 1.0083102
26900 0.33825444 0 0.010428603 1.0193906 1.0027701
27000 0.32081518 0 0.019818223 1.0083102 1.0083102
27100 0.31448098 0 0.020093416 1.0027701 1.0027701
27200 0.32643684 0 0.021934917 1.0083102 1.0027701
27300 0.33289466 0 0.023713072 1.0138504 1.0083102
27400 0.32310744 0 0.024110945 1.0193906 1.0027701
27500 0.33115619 0 0.0025776713 1.0193906 1.0027701
27600 0.33295887 0 -0.010710764 1.0083102 1.0083102
27700 0.32968876 0 -0.0064595905 1.0083102 1.0027701
27800 0.34064581 0 -0.0086519116 1.0027701 1.0027701
27900 0.33559187 0 -0.0055753593 1.0249307 1.0027701
28000 0.32300727 0 -0.0004153384 1.0138504 1.0027701
28100 0.32147461 0 -0.0058543412 1.0083102 1.0083102
28200 0.35532383 0 0.013646951 1.0083102 1.0083102
28300 0.31507942 0 0.026532255 1.0083102 1.0027701
28400 0.32711006 0 0.033214981 1.0083102 1.0027701
28500 0.34472462 0 0.028050837 1.0027701 1.0027701
28600 0.33708059 0 0.019115676 1.0027701 1.0027701
28700 0.34478087 0 0.023743689 1.0193906 1.0027701
28800 0.34546686 0 0.0081772997 1.0083102 1.0027701
28900 0.34004886 0 0.017771865 1.0138504 1.0027701
29000 0.33604232 0 -0.010505671 1.0027701 1.0027701
29100 0.33541374 0 -0.016273261 1.0027701 1.0027701
29200 0.34347489 0 -0.010002306 1.0083102 1.0027701
29300 0.34083904 0 0.0089701784 1.0083102 1.0027701
29400 0.34846892 0 0.020765104 1.0027701 1.0027701
29500 0.3416255 0 0.022650856 1.0083102 1.0027701
29600 0.33725496 0 0.020693083 1.0027701 1.0027701
29700 0.34480638 0 0.024317128 1.0138504 1.0027701
29800 0.31459471 0 0.023097895 1.0027701 1.0027701
29900 0.33014448 0 0.03114046 1.0138504 1.0027701
30000 0.33741498 0 0.015624314 1.0083102 1.0027701
30100 0.32598657 0 -0.0018860541 1.0138504 1.0027701
30200 0.34855815 0 0.0017983372 1.0027701 1.0027701
30300 0.33375921 0 0.0010991235 1.0083102 1.0083102
30400 0.35008944 0 -0.0027316177 1.0027701 1.0027701
30500 0.33279729 0 -0.0035788551 1.0027701 1.0027701
30600 0.33868746 0 -0.0016249482 1.0027701 1.0027701
30700 0.33597034 0 -0.0014524001 1.0193906 1.0083102
30800 0.3227257 0 0.016353457 1.0193906 1.0027701
30900 0.32676516 0 0.027396654 1.0027701 1.0027701
31000 0.34083982 0 0.031606413 1.0138504 1.0083102
31100 0.32165238 0 0.013583368 1.0027701 1.0027701
31200 0.3428492 0 0.020486611 1.0138504 1.0027701
31300 0.32372541 0 0.01215566 1.0027701 1.0027701
31400 0.32734692 0 0.016229397 1.0083102 1.0027701
31500 0.33089262 0 0.0060426618 1.0027701 1.0027701
31600 0.34273493 0 -0.013456537 1.0083102 1.0083102
31700 0.32723905 0 -0.019243766 1.0027701 1.0027701
31800 0.33636488 0 0.0027814902 1.0027701 1.0083102
31900 0.32834805 0 0.00706877 1.0083102 1.0027701
32000 0.33995148 0 0.0018383309 1.0083102 1.0083102
32100 0.33412282 0 0.0076455933 1.0027701 1.0083102
32200 0.34334884 0 0.023586129 1.0083102 1.0027701
32300 0.32778925 0 0.020564321 1.0193906 1.0083102
32400 0.33163443 0 0.038878463 1.0083102 1.0027701
32500 0.32290345 0 0.022247461 1.0027701 1.0027701
32600 0.34113954 0 0.010966365 1.0138504 1.0027701
32700 0.33390633 0 0.0037777555 1.0083102 1.0083102
32800 0.34385341 0 0.010556575 1.0138504 1.0083102
32900 0.32137047 0 0.00022027143 1.0138504 1.0027701
33000 0.32079172 0 -0.017261272 1.0083102 1.0027701
33100 0.33570882 0 -0.0051942206 1.0027701 1.0027701
33200 0.34320894 0 -0.011515281 1.0138504 1.0027701
33300 0.32794746 0 -0.0018153673 1.0027701 1.0027701
33400 0.33060982 0 0.027118146 1.0027701 1.0027701
33500 0.33641809 0 0.02143035 1.0083102 1.0027701
33600 0.33643061 0 0.020833068 1.0083102 1.0027701
33700 0.3485949 0 0.030918751 1.0083102 1.0027701
33800 0.3283985 0 0.01947613 1.0193906 1.0027701
33900 0.31959761 0 0.021128147 1.0027701 1.0027701
34000 0.33897984 0 0.015270986 1.0027701 1.0083102
34100 0.32392267 0 0.0020130852 1.0083102 1.0027701
34200 0.33084514 0 -0.024316708 1.0027701 1.0027701
34300 0.3342259 0 -0.0059047764 1.0138504 1.0027701
34400 0.33385098 0 0.0063818721 1.0027701 1.0027701
34500 0.33255603 0 -0.01023837 1.0027701 1.0083102
34600 0.34766173 0 0.0056703013 1.0083102 1.0027701
34700 0.339822 0 0.0061648559 1.0083102 1.0027701
34800 0.33902329 0 0.030037037 1.0027701 1.0083102
34900 0.3216153 0 0.027996689 1.0027701 1.0027701
35000 0.32701056 0 0.024778517 1.0083102 1.0027701
35100 0.3124942 0 0.011316548 1.0027701 1.0027701
35200 0.34486416 0 0.011670127 1.0027701 1.0027701
35300 0.33275353 0 0.020491246 1.0027701 1.0027701
35400 0.33618763 0 0.014678874 1.0083102 1.0027701
35500 0.32352282 0 -0.018568683 1.0027701 1.0027701
35600 0.32617903 0 -0.012796912 1.0083102 1.0027701
35700 0.32378048 0 -0.021318585 1.0027701 1.0083102
35800 0.3371086 0 -0.0023678632 1.0027701 1.0083102
35900 0.33818476 0 0.011197742 1.0083102 1.0027701
36000 0.35142144 0 0.022520935 1.0083102 1.0027701
36100 0.35147297 0 0.020277852 1.0083102 1.0027701
36200 0.33489465 0 0.014564878 1.0193906 1.0027701
36300 0.33841515 0 0.036439962 1.0027701 1.0027701
36400 0.32301096 0 0.019966746 1.0027701 1.0027701
36500 0.35612028 0 0.036509556 1.0027701 1.0027701
36600 0.33841597 0 -0.0042180605 1.0083102 1.0083102
36700 0.34477654 0 -0.0052770853 1.0193906 1.0083102
36800 0.33804317 0 -0.013751733 1.0027701 1.0027701
36900 0.35003816 0 -0.0021184393 1.0027701 1.0027701
37000 0.32965041 0 -0.020900951 1.0083102 1.0027701
37100 0.34653095 0 -0.013667977 1.0027701 1.0027701
37200 0.35019871 0 -0.0071740923 1.0027701 1.0027701
37300 0.34859745 0 0.02006041 1.0138504 1.0027701
37400 0.35739859 0 0.020892822 1.0083102 1.0027701
37500 0.34128859 0 0.041072111 1.0083102 1.0083102
37600 0.33781905 0 0.023376738 1.0083102 1.0083102
37700 0.32961874 0 0.030953741 1.0138504 1.0027701
37800 0.343987 0 0.029579795 1.0083102 1.0027701
37900 0.33610448 0 0.036836828 1.0138504 1.0027701
38000 0.32757228 0 0.020902031 1.0027701 1.0027701
38100 0.32735808 0 0.019544751 1.0138504 1.0083102
38200 0.35646953 0 0.044607528 1.0027701 1.0083102
38300 0.32509773 0 0.03610738 1.0138504 1.0027701
38400 0.32111741 0 0.034474043 1.0083102 1.0083102
38500 0.30590608 0 0.053461212 1.0083102 1.0027701
38600 0.32322402 0 0.053453832 1.0138504 1.0083102
38700 0.33843057 0 0.076264534 1.0027701 1.0027701
38800 0.31350741 0 0.064733869 1.0083102 1.0027701
38900 0.31943061 0 0.067836769 1.0083102 1.0027701
39000 0.33775583 0 0.0788316 1.0083102 1.0083102
39100 0.34256036 0 0.075874935 1.0027701 1.0027701
39200 0.33128527 0 0.071610976 1.0193906 1.0027701
39300 0.34519653 0 0.046257301 1.0083102 1.0083102
39400 0.34351844 0 0.052422917 1.0027701 1.0027701
39500 0.35716037 0 0.048916058 1.0083102 1.0027701
39600 0.34000737 0 0.016149089 1.0083102 1.0027701
39700 0.34587892 0 0.021619621 1.0083102 1.0083102
39800 0.34878036 0 0.0092881327 1.0083102 1.0027701
39900 0.35225411 0 -0.011341599 1.0083102 1.0027701
40000 0.36309266 0 0.0050869295 1.0304709 1.0027701
Loop time of 1.30389 on 2 procs for 40000 steps with 361 atoms
Performance: 13252650.572 tau/day, 30677.432 timesteps/s
97.6% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.041365 | 0.041785 | 0.042204 | 0.2 | 3.20
Bond | 0.35501 | 0.37082 | 0.38664 | 2.6 | 28.44
Neigh | 0.30901 | 0.31013 | 0.31125 | 0.2 | 23.78
Comm | 0.12939 | 0.15871 | 0.18803 | 7.4 | 12.17
Output | 0.00489 | 0.005671 | 0.0064521 | 1.0 | 0.43
Modify | 0.28208 | 0.28362 | 0.28516 | 0.3 | 21.75
Other | | 0.1332 | | | 10.21
Nlocal: 180.5 ave 181 max 180 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 52.5 ave 53 max 52 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Ave special neighs/atom = 31.0249
Neighbor list builds = 3079
Dangerous builds = 0
Total wall time: 0:00:01

541
examples/balance/log.27Nov18.balance.bond.slow.g++.4
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@ -1,541 +0,0 @@
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d circle of particles inside a box with LJ walls
variable b index 0
variable x index 50
variable y index 20
variable d index 20
# careful not to slam into wall too hard
variable v index 0.3
variable w index 0.08
units lj
dimension 2
atom_style bond
boundary f f p
lattice hex 0.85
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
region box block 0 $x 0 $y -0.5 0.5
region box block 0 50 0 $y -0.5 0.5
region box block 0 50 0 20 -0.5 0.5
create_box 1 box bond/types 1 extra/bond/per/atom 6
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
2 by 2 by 1 MPI processor grid
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 10
create_atoms 1 region circle
Created 361 atoms
Time spent = 0.000665188 secs
mass 1 1.0
velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes
velocity all set 0.3 $w 0 sum yes
velocity all set 0.3 0.08 0 sum yes
pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5
bond_style harmonic
bond_coeff 1 10.0 1.2
create_bonds many all all 1 1.0 1.5
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) command create_bonds, occasional
attributes: full, newton on
pair build: full/bin
stencil: full/bin/2d
bin: standard
(2) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d/newton
bin: standard
Added 1014 bonds, new total = 1014
6 = max # of 1-2 neighbors
30 = max # of 1-3 neighbors
180 = max # of 1-4 neighbors
36 = max # of special neighbors
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
comm_style tiled
fix 10 all balance 50 0.9 rcb
#compute 1 all property/atom proc
#variable p atom (c_1%10)+1
#dump 2 all custom 50 tmp.dump id v_p x y z
#dump 3 all image 200 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
thermo_style custom step temp epair press f_10[3] f_10
thermo 100
run 40000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.048 | 7.096 Mbytes
Step Temp E_pair Press f_10[3] f_10
0 0.57437856 0 0.26099453 3.2354571 1.0526316
100 0.29756515 0 0.10149401 1.0193906 1.0083102
200 0.35394813 0 0.075159099 1.0304709 1.0193906
300 0.39245849 0 0.033002384 1.0083102 1.0193906
400 0.34078347 0 -0.020825841 1.0304709 1.0083102
500 0.35201095 0 -0.062637506 1.0193906 1.0083102
600 0.34014717 0 -0.11122965 1.0415512 1.0083102
700 0.3323524 0 -0.11598015 1.0193906 1.0083102
800 0.35116047 0 -0.096162395 1.0193906 1.0193906
900 0.35695352 0 -0.01385176 1.0526316 1.0193906
1000 0.36986539 0 0.056772858 1.0083102 1.0083102
1100 0.34584644 0 0.084941323 1.0304709 1.0083102
1200 0.31921435 0 0.10545078 1.0415512 1.0083102
1300 0.32952819 0 0.124902 1.0083102 1.0193906
1400 0.34497365 0 0.12662081 1.0193906 1.0083102
1500 0.33429243 0 0.096230972 1.0193906 1.0193906
1600 0.33765387 0 0.025800542 1.0304709 1.0083102
1700 0.35134464 0 -0.04422593 1.0415512 1.0083102
1800 0.35003859 0 -0.096745576 1.0304709 1.0083102
1900 0.33839618 0 -0.095465943 1.0193906 1.0083102
2000 0.33732078 0 -0.094652802 1.0083102 1.0083102
2100 0.34552238 0 -0.076729261 1.0304709 1.0083102
2200 0.34893142 0 -0.036853228 1.0304709 1.0083102
2300 0.35379341 0 0.021124847 1.0304709 1.0193906
2400 0.34829744 0 0.09230184 1.0304709 1.0083102
2500 0.33038141 0 0.1399855 1.0193906 1.0193906
2600 0.30983019 0 0.12754742 1.0083102 1.0083102
2700 0.32992561 0 0.10485138 1.0415512 1.0083102
2800 0.34604747 0 0.066174138 1.0083102 1.0083102
2900 0.3444791 0 0.036590652 1.0193906 1.0193906
3000 0.34721342 0 -0.023793368 1.0193906 1.0193906
3100 0.33404314 0 -0.08374223 1.0415512 1.0083102
3200 0.33019355 0 -0.12715599 1.0083102 1.0304709
3300 0.33515177 0 -0.12217394 1.0193906 1.0083102
3400 0.33628481 0 -0.070877624 1.0193906 1.0083102
3500 0.34257038 0 -0.021612062 1.0304709 1.0083102
3600 0.32838009 0 0.030131228 1.0083102 1.0083102
3700 0.34462142 0 0.074586378 1.0526316 1.0193906
3800 0.30891825 0 0.10605673 1.0304709 1.0083102
3900 0.33847951 0 0.13956139 1.0083102 1.0083102
4000 0.32952079 0 0.12688129 1.0193906 1.0304709
4100 0.32646772 0 0.081089042 1.0304709 1.0193906
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34800 0.33902329 0 0.030037037 1.0415512 1.0193906
34900 0.3216153 0 0.027996689 1.0083102 1.0083102
35000 0.32701056 0 0.024778517 1.0193906 1.0083102
35100 0.3124942 0 0.011316548 1.0304709 1.0193906
35200 0.34486416 0 0.011670127 1.0083102 1.0083102
35300 0.33275353 0 0.020491246 1.0193906 1.0193906
35400 0.33618763 0 0.014678874 1.0083102 1.0083102
35500 0.32352282 0 -0.018568683 1.0193906 1.0193906
35600 0.32617903 0 -0.012796912 1.0193906 1.0304709
35700 0.32378048 0 -0.021318585 1.0193906 1.0193906
35800 0.3371086 0 -0.0023678632 1.0193906 1.0193906
35900 0.33818476 0 0.011197742 1.0193906 1.0083102
36000 0.35142144 0 0.022520935 1.0083102 1.0193906
36100 0.35147297 0 0.020277852 1.0193906 1.0083102
36200 0.33489465 0 0.014564878 1.0415512 1.0193906
36300 0.33841515 0 0.036439962 1.0193906 1.0083102
36400 0.32301096 0 0.019966746 1.0304709 1.0083102
36500 0.35612028 0 0.036509556 1.0083102 1.0083102
36600 0.33841597 0 -0.0042180605 1.0193906 1.0193906
36700 0.34477654 0 -0.0052770853 1.0193906 1.0083102
36800 0.33804317 0 -0.013751733 1.0083102 1.0083102
36900 0.35003816 0 -0.0021184393 1.0083102 1.0083102
37000 0.32965041 0 -0.020900951 1.0193906 1.0083102
37100 0.34653095 0 -0.013667977 1.0193906 1.0083102
37200 0.35019871 0 -0.0071740923 1.0193906 1.0304709
37300 0.34859745 0 0.02006041 1.0304709 1.0083102
37400 0.35739859 0 0.020892822 1.0304709 1.0083102
37500 0.34128859 0 0.041072111 1.0193906 1.0193906
37600 0.33781905 0 0.023376738 1.0193906 1.0083102
37700 0.32961874 0 0.030953741 1.0193906 1.0083102
37800 0.343987 0 0.029579795 1.0083102 1.0083102
37900 0.33610448 0 0.036836828 1.0415512 1.0304709
38000 0.32757228 0 0.020902031 1.0193906 1.0193906
38100 0.32735808 0 0.019544751 1.0193906 1.0083102
38200 0.35646953 0 0.044607528 1.0083102 1.0304709
38300 0.32509773 0 0.03610738 1.0193906 1.0083102
38400 0.32111741 0 0.034474043 1.0193906 1.0193906
38500 0.30590608 0 0.053461212 1.0304709 1.0083102
38600 0.32322402 0 0.053453832 1.0193906 1.0304709
38700 0.33843057 0 0.076264534 1.0083102 1.0193906
38800 0.31350741 0 0.064733869 1.0415512 1.0083102
38900 0.31943061 0 0.067836769 1.0304709 1.0193906
39000 0.33775583 0 0.0788316 1.0193906 1.0193906
39100 0.34256036 0 0.075874935 1.0083102 1.0193906
39200 0.33128527 0 0.071610976 1.0193906 1.0083102
39300 0.34519653 0 0.046257301 1.0193906 1.0083102
39400 0.34351844 0 0.052422917 1.0304709 1.0304709
39500 0.35716037 0 0.048916058 1.0304709 1.0083102
39600 0.34000737 0 0.016149089 1.0304709 1.0083102
39700 0.34587892 0 0.021619621 1.0526316 1.0083102
39800 0.34878036 0 0.0092881327 1.0083102 1.0193906
39900 0.35225411 0 -0.011341599 1.0083102 1.0193906
40000 0.36309266 0 0.0050869295 1.0304709 1.0083102
Loop time of 1.12306 on 4 procs for 40000 steps with 361 atoms
Performance: 15386559.518 tau/day, 35617.036 timesteps/s
90.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.023094 | 0.023348 | 0.023582 | 0.1 | 2.08
Bond | 0.17827 | 0.19268 | 0.21984 | 3.7 | 17.16
Neigh | 0.18144 | 0.18231 | 0.18323 | 0.1 | 16.23
Comm | 0.23759 | 0.28095 | 0.30794 | 5.0 | 25.02
Output | 0.0062952 | 0.013342 | 0.034226 | 10.4 | 1.19
Modify | 0.2379 | 0.24327 | 0.25076 | 0.9 | 21.66
Other | | 0.1871 | | | 16.66
Nlocal: 90.25 ave 91 max 89 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Nghost: 59.25 ave 61 max 56 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Ave special neighs/atom = 31.0249
Neighbor list builds = 3079
Dangerous builds = 0
Total wall time: 0:00:01

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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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
Time spent = 0.000549078 secs
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
fix 0 all balance 50 1.0 shift x 10 1.0 weight time 1.0 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
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/cut, 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) = 4.562 | 4.753 | 4.944 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 3.7099 on 2 procs for 500 steps with 4000 atoms
Performance: 58222.644 tau/day, 134.775 timesteps/s
99.2% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.5145 | 2.5951 | 2.6756 | 5.0 | 69.95
Neigh | 0.8388 | 0.88634 | 0.93387 | 5.0 | 23.89
Comm | 0.17027 | 0.20258 | 0.23489 | 7.2 | 5.46
Output | 0.00029612 | 0.00032723 | 0.00035834 | 0.0 | 0.01
Modify | 0.016136 | 0.017057 | 0.017979 | 0.7 | 0.46
Other | | 0.008504 | | | 0.23
Nlocal: 2000 ave 2157 max 1843 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10465.5 ave 10840 max 10091 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298070 ave 305706 max 290433 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
Per MPI rank memory allocation (min/avg/max) = 4.944 | 4.947 | 4.951 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 3.70634 on 2 procs for 500 steps with 4000 atoms
Performance: 58278.514 tau/day, 134.904 timesteps/s
99.0% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.5536 | 2.6173 | 2.6811 | 3.9 | 70.62
Neigh | 0.82942 | 0.88683 | 0.94424 | 6.1 | 23.93
Comm | 0.16927 | 0.17474 | 0.1802 | 1.3 | 4.71
Output | 0.00030422 | 0.00033307 | 0.00036192 | 0.0 | 0.01
Modify | 0.016714 | 0.017824 | 0.018933 | 0.8 | 0.48
Other | | 0.009277 | | | 0.25
Nlocal: 2000 ave 2136 max 1864 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10413.5 ave 10877 max 9950 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 300836 ave 312313 max 289358 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
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT
run 500
Per MPI rank memory allocation (min/avg/max) = 4.951 | 5.142 | 5.334 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 -1.8418133 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 0.5421844 -6.2574683 0 -5.444395 -1.7901189 4738.2137
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
Loop time of 4.8272 on 2 procs for 500 steps with 4000 atoms
Performance: 44746.478 tau/day, 103.580 timesteps/s
98.5% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.9951 | 2.6814 | 3.3676 | 41.9 | 55.55
Neigh | 0.82826 | 0.90961 | 0.99095 | 8.5 | 18.84
Comm | 0.44043 | 1.2083 | 1.9762 | 69.9 | 25.03
Output | 0.00034881 | 0.0003655 | 0.00038218 | 0.0 | 0.01
Modify | 0.016762 | 0.01755 | 0.018337 | 0.6 | 0.36
Other | | 0.01001 | | | 0.21
Nlocal: 2000 ave 2564 max 1436 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10334 ave 10752 max 9916 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 302958 ave 499873 max 106044 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
Per MPI rank memory allocation (min/avg/max) = 4.955 | 5.336 | 5.717 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
1550 0.53713591 -6.2504068 0 -5.4449044 -1.7647087 4738.2137
1600 0.5467956 -6.2646482 0 -5.4446599 -1.8115778 4738.2137
1650 0.53806575 -6.2519004 0 -5.4450036 -1.7409135 4738.2137
1700 0.5347949 -6.2468958 0 -5.444904 -1.7162322 4738.2137
1750 0.53714528 -6.2506529 0 -5.4451365 -1.7340402 4738.2137
1800 0.5274989 -6.2358675 0 -5.444817 -1.6874989 4738.2137
1850 0.54585906 -6.2629475 0 -5.4443636 -1.7758918 4738.2137
1900 0.5301071 -6.2387551 0 -5.4437932 -1.6381903 4738.2137
1950 0.54288149 -6.2582818 0 -5.4441632 -1.7367819 4738.2137
2000 0.52766162 -6.2348587 0 -5.4435642 -1.5589151 4738.2137
Loop time of 4.90351 on 2 procs for 500 steps with 4000 atoms
Performance: 44050.062 tau/day, 101.968 timesteps/s
98.1% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.9937 | 2.6502 | 3.3067 | 40.3 | 54.05
Neigh | 0.81645 | 0.88655 | 0.95664 | 7.4 | 18.08
Comm | 0.61197 | 1.3389 | 2.0659 | 62.8 | 27.31
Output | 0.00036287 | 0.0003773 | 0.00039172 | 0.0 | 0.01
Modify | 0.016585 | 0.017429 | 0.018274 | 0.6 | 0.36
Other | | 0.01003 | | | 0.20
Nlocal: 2000 ave 2564 max 1436 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10256 ave 10620 max 9892 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 303988 ave 502064 max 105911 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 607975
Ave neighs/atom = 151.994
Neighbor list builds = 51
Dangerous builds = 0
Total wall time: 0:00:17

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@ -1,227 +0,0 @@
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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
Time spent = 0.000421762 secs
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
fix 0 all balance 50 1.0 shift x 10 1.0 weight time 1.0 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
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/cut, 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) = 3.691 | 4.072 | 4.454 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
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 2.69458 on 4 procs for 500 steps with 4000 atoms
Performance: 80160.913 tau/day, 185.558 timesteps/s
94.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.0903 | 1.4509 | 1.7199 | 22.5 | 53.84
Neigh | 0.31688 | 0.47906 | 0.71852 | 24.2 | 17.78
Comm | 0.60463 | 0.72402 | 0.84257 | 12.7 | 26.87
Output | 0.00035119 | 0.00067121 | 0.0015202 | 0.0 | 0.02
Modify | 0.00811 | 0.010936 | 0.014029 | 2.7 | 0.41
Other | | 0.02904 | | | 1.08
Nlocal: 1000 ave 1504 max 634 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8759.25 ave 9896 max 8021 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 149308 ave 179946 max 116419 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 597231
Ave neighs/atom = 149.308
Neighbor list builds = 50
Dangerous builds = 0
run 500
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
Loop time of 2.64502 on 4 procs for 500 steps with 4000 atoms
Performance: 81662.873 tau/day, 189.034 timesteps/s
93.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.1279 | 1.4127 | 1.6268 | 18.0 | 53.41
Neigh | 0.32225 | 0.49572 | 0.76053 | 26.2 | 18.74
Comm | 0.64504 | 0.6974 | 0.75498 | 5.7 | 26.37
Output | 0.00035477 | 0.00062996 | 0.001343 | 0.0 | 0.02
Modify | 0.0077929 | 0.010538 | 0.013856 | 2.6 | 0.40
Other | | 0.02803 | | | 1.06
Nlocal: 1000 ave 1437 max 597 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Nghost: 8674 ave 9370 max 8013 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 150170 ave 187030 max 102149 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Total # of neighbors = 600678
Ave neighs/atom = 150.169
Neighbor list builds = 53
Dangerous builds = 0
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT
run 500
Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.269 | 4.458 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866984 4738.2137
Loop time of 2.61342 on 4 procs for 500 steps with 4000 atoms
Performance: 82650.254 tau/day, 191.320 timesteps/s
93.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.222 | 1.4442 | 1.5812 | 12.3 | 55.26
Neigh | 0.29672 | 0.48201 | 0.73859 | 27.6 | 18.44
Comm | 0.59138 | 0.65738 | 0.70906 | 6.5 | 25.15
Output | 0.00036502 | 0.00091559 | 0.0020845 | 0.0 | 0.04
Modify | 0.0095406 | 0.012674 | 0.017643 | 2.8 | 0.48
Other | | 0.01621 | | | 0.62
Nlocal: 1000 ave 1446 max 670 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8641 ave 9376 max 8019 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs: 150494 ave 184085 max 105390 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 601974
Ave neighs/atom = 150.494
Neighbor list builds = 51
Dangerous builds = 0
run 500
Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.269 | 4.458 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866984 4738.2137
1550 0.55327018 -6.2750125 0 -5.4453148 -1.9506585 4738.2137
1600 0.5441901 -6.2612622 0 -5.4451811 -1.8559436 4738.2137
1650 0.54710046 -6.2661938 0 -5.4457483 -1.8882766 4738.2137
1700 0.5366569 -6.2504957 0 -5.4457116 -1.8067998 4738.2137
1750 0.5486468 -6.2681121 0 -5.4453476 -1.8662631 4738.2137
1800 0.54476176 -6.2615037 0 -5.4445653 -1.8352743 4738.2137
1850 0.5414305 -6.2555519 0 -5.4436091 -1.8005747 4738.2137
1900 0.53992655 -6.2541344 0 -5.444447 -1.7768718 4738.2137
1950 0.54666071 -6.2640943 0 -5.4443082 -1.7947052 4738.2137
2000 0.54556196 -6.2625262 0 -5.4443879 -1.8071631 4738.2137
Loop time of 2.81593 on 4 procs for 500 steps with 4000 atoms
Performance: 76706.532 tau/day, 177.561 timesteps/s
90.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.2508 | 1.4839 | 1.6521 | 13.4 | 52.70
Neigh | 0.34188 | 0.54016 | 0.82358 | 27.6 | 19.18
Comm | 0.70575 | 0.75254 | 0.80167 | 4.6 | 26.72
Output | 0.00041604 | 0.001362 | 0.0041099 | 4.3 | 0.05
Modify | 0.010564 | 0.013653 | 0.018 | 2.7 | 0.48
Other | | 0.02432 | | | 0.86
Nlocal: 1000 ave 1555 max 569 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 8672.75 ave 9821 max 7993 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Neighs: 151656 ave 164603 max 133455 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Total # of neighbors = 606625
Ave neighs/atom = 151.656
Neighbor list builds = 56
Dangerous builds = 0
Total wall time: 0:00:10

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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
Time spent = 0.000517368 secs
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
group fast type 1
2600 atoms in group fast
group slow type 2
1400 atoms in group slow
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
rebalancing time: 0.000522375 seconds
iteration count = 1
time weight factor: 1
initial/final max load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 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
Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1 -6.9453205 0 -5.4456955 -5.6812358
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
200 0.536665 -6.2530113 0 -5.448215 -1.933468
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
Loop time of 1.96356 on 2 procs for 250 steps with 4000 atoms
Performance: 55002.186 tau/day, 127.320 timesteps/s
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.0024 | 1.243 | 1.4835 | 21.6 | 63.30
Neigh | 0.3963 | 0.41601 | 0.43572 | 3.1 | 21.19
Comm | 0.032948 | 0.29324 | 0.55353 | 48.1 | 14.93
Output | 0.00013924 | 0.00014722 | 0.00015521 | 0.0 | 0.01
Modify | 0.0072696 | 0.0073524 | 0.0074351 | 0.1 | 0.37
Other | | 0.003842 | | | 0.20
Nlocal: 2000 ave 2051 max 1949 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10443 ave 10506 max 10380 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298332 ave 363449 max 233215 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596664
Ave neighs/atom = 149.166
Neighbor list builds = 24
Dangerous builds = 0
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
rebalancing time: 0.000424623 seconds
iteration count = 3
time weight factor: 1
initial/final max load/proc = 1.91926 1.6972
initial/final imbalance factor = 1.15689 1.02304
x cuts: 0 0.4375 1
y cuts: 0 1
z cuts: 0 1
run 250
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.685 Mbytes
Step Temp E_pair E_mol TotEng Press
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
Loop time of 1.84751 on 2 procs for 250 steps with 4000 atoms
Performance: 58457.127 tau/day, 135.317 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 | 1.1214 | 1.2291 | 1.3368 | 9.7 | 66.53
Neigh | 0.37418 | 0.41926 | 0.46434 | 7.0 | 22.69
Comm | 0.033842 | 0.18738 | 0.34091 | 35.5 | 10.14
Output | 0.00016665 | 0.00018752 | 0.00020838 | 0.0 | 0.01
Modify | 0.0062993 | 0.0072798 | 0.0082603 | 1.1 | 0.39
Other | | 0.00428 | | | 0.23
Nlocal: 2000 ave 2284 max 1716 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10450 ave 10742 max 10158 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298063 ave 326003 max 270123 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596126
Ave neighs/atom = 149.031
Neighbor list builds = 25
Dangerous builds = 0
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
rebalancing time: 0.000502825 seconds
iteration count = 3
time weight factor: 1
initial/final max load/proc = 1.80118 1.79434
initial/final imbalance factor = 1.0927 1.08854
x cuts: 0 0.507812 1
y cuts: 0 1
z cuts: 0 1
run 250
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
Step Temp E_pair E_mol TotEng Press
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
Loop time of 2.03694 on 2 procs for 250 steps with 4000 atoms
Performance: 53020.655 tau/day, 122.733 timesteps/s
99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.92132 | 1.2301 | 1.5389 | 27.8 | 60.39
Neigh | 0.3924 | 0.42313 | 0.45386 | 4.7 | 20.77
Comm | 0.032816 | 0.37246 | 0.71211 | 55.7 | 18.29
Output | 0.00013733 | 0.00014532 | 0.0001533 | 0.0 | 0.01
Modify | 0.0069692 | 0.0072372 | 0.0075052 | 0.3 | 0.36
Other | | 0.003856 | | | 0.19
Nlocal: 2000 ave 2097 max 1903 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10439.5 ave 10561 max 10318 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 299628 ave 378859 max 220397 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 599256
Ave neighs/atom = 149.814
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:05

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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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
Time spent = 0.000427961 secs
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
group fast type 1
2600 atoms in group fast
group slow type 2
1400 atoms in group slow
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
rebalancing time: 0.000848055 seconds
iteration count = 2
time weight factor: 1
initial/final max load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
x cuts: 0 0.25 0.5 0.6875 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
Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.713 | 4.188 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 1.50594 on 4 procs for 250 steps with 4000 atoms
Performance: 71716.080 tau/day, 166.009 timesteps/s
96.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.34764 | 0.66777 | 1.2288 | 43.4 | 44.34
Neigh | 0.1594 | 0.20524 | 0.2451 | 7.5 | 13.63
Comm | 0.039175 | 0.62421 | 0.93047 | 45.4 | 41.45
Output | 0.00015855 | 0.00024235 | 0.00047231 | 0.0 | 0.02
Modify | 0.0028908 | 0.0039527 | 0.0049407 | 1.2 | 0.26
Other | | 0.004522 | | | 0.30
Nlocal: 1000 ave 1263 max 712 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost: 8711.5 ave 9045 max 8325 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 149325 ave 275165 max 77227 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Total # of neighbors = 597299
Ave neighs/atom = 149.325
Neighbor list builds = 23
Dangerous builds = 0
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
rebalancing time: 0.000421047 seconds
iteration count = 4
time weight factor: 1
initial/final max load/proc = 1.45871 0.956175
initial/final imbalance factor = 1.6709 1.09526
x cuts: 0 0.296875 0.453125 0.628906 1
y cuts: 0 1
z cuts: 0 1
run 250
Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.907 | 4.192 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 1.24397 on 4 procs for 250 steps with 4000 atoms
Performance: 86819.073 tau/day, 200.970 timesteps/s
95.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.4612 | 0.67729 | 0.88321 | 20.9 | 54.45
Neigh | 0.14175 | 0.20919 | 0.28903 | 13.7 | 16.82
Comm | 0.19855 | 0.34785 | 0.48428 | 18.8 | 27.96
Output | 0.00016665 | 0.00030792 | 0.00066757 | 0.0 | 0.02
Modify | 0.0027177 | 0.0053391 | 0.010109 | 4.1 | 0.43
Other | | 0.003992 | | | 0.32
Nlocal: 1000 ave 1462 max 652 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8657 ave 9421 max 7969 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs: 149356 ave 195930 max 106343 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Total # of neighbors = 597424
Ave neighs/atom = 149.356
Neighbor list builds = 24
Dangerous builds = 0
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
rebalancing time: 0.000288963 seconds
iteration count = 5
time weight factor: 1
initial/final max load/proc = 1.03814 0.978524
initial/final imbalance factor = 1.17108 1.10383
x cuts: 0 0.301758 0.448242 0.60144 1
y cuts: 0 1
z cuts: 0 1
run 250
Per MPI rank memory allocation (min/avg/max) = 3.804 | 3.927 | 4.209 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 1.14445 on 4 procs for 250 steps with 4000 atoms
Performance: 94368.537 tau/day, 218.446 timesteps/s
98.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.52287 | 0.67351 | 0.79602 | 13.2 | 58.85
Neigh | 0.14306 | 0.21848 | 0.31638 | 16.2 | 19.09
Comm | 0.19457 | 0.24404 | 0.29562 | 7.2 | 21.32
Output | 0.00016236 | 0.00029993 | 0.00065851 | 0.0 | 0.03
Modify | 0.0024104 | 0.0038835 | 0.0057485 | 2.3 | 0.34
Other | | 0.004232 | | | 0.37
Nlocal: 1000 ave 1522 max 593 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8754 ave 9866 max 8002 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 149124 ave 182694 max 120516 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 596497
Ave neighs/atom = 149.124
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:03

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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d circle of particles inside a box with LJ walls
variable b index 0
variable x index 50
variable y index 20
variable d index 20
variable v index 5
variable w index 2
units lj
dimension 2
atom_style atomic
boundary f f p
lattice hex 0.85
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
region box block 0 $x 0 $y -0.5 0.5
region box block 0 50 0 $y -0.5 0.5
region box block 0 50 0 20 -0.5 0.5
create_box 1 box
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
2 by 1 by 1 MPI processor grid
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 10
create_atoms 1 region circle
Created 361 atoms
Time spent = 0.000478506 secs
mass 1 1.0
velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes
velocity all set 5 $w 0 sum yes
velocity all set 5 2 0 sum yes
pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
comm_style tiled
fix 10 all balance 50 0.9 rcb
#compute 1 all property/atom proc
#variable p atom c_1%10
#dump 2 all custom 50 tmp.dump id v_p x y z
#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
thermo_style custom step temp epair press f_10[3] f_10
thermo 100
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.061 | 3.065 | 3.07 Mbytes
Step Temp E_pair Press f_10[3] f_10
0 25.701528 -29.143179 -1.2407285 2 1.0193906
100 26.269576 -29.713313 7.9052334 1.1135734 1.0027701
200 26.368336 -29.809962 1.6412462 1.0803324 1.0027701
300 26.479082 -29.920083 2.3678653 1.1578947 1.0083102
400 26.522239 -29.965537 6.6787858 1.1578947 1.0083102
500 25.725591 -29.168034 0.67065285 1.1024931 1.0083102
600 26.247693 -29.692706 7.9887712 1.1301939 1.0027701
700 26.237368 -29.676926 1.5987214 1.1578947 1.0027701
800 25.889643 -29.431589 4.6160859 1.1523546 1.0027701
900 23.635295 -27.372963 9.029962 1.1468144 1.0027701
1000 22.571904 -25.87422 1.8936085 1.1191136 1.0083102
1100 17.493795 -21.447274 9.502619 1.0747922 1.0027701
1200 17.214459 -20.726965 6.3578919 1.0193906 1.0083102
1300 16.424217 -19.757401 3.9026861 1.0083102 1.0027701
1400 15.051731 -18.13464 1.7558146 1.0249307 1.0027701
1500 13.966718 -17.051915 1.4843674 1.0470914 1.0027701
1600 13.615641 -16.582695 1.7845355 1.0415512 1.0027701
1700 13.278822 -16.278248 1.8263176 1.0470914 1.0083102
1800 12.680841 -15.81089 2.0096239 1.0415512 1.0027701
1900 12.039167 -14.99225 1.4379549 1.0360111 1.0027701
2000 12.298923 -15.188233 1.6287319 1.0249307 1.0027701
2100 12.048347 -14.947484 1.0583787 1.0304709 1.0027701
2200 12.024664 -14.91864 1.0617555 1.0304709 1.0027701
2300 11.878263 -14.769923 1.2892425 1.0360111 1.0027701
2400 11.578448 -14.525725 1.2925126 1.0083102 1.0027701
2500 11.948793 -14.736647 1.5473169 1.0249307 1.0027701
2600 11.933924 -14.725605 1.3673896 1.0249307 1.0027701
2700 11.622855 -14.414518 1.3035925 1.0304709 1.0083102
2800 10.600538 -13.451379 1.3422508 1.0138504 1.0027701
2900 10.404739 -13.242902 1.3070821 1.0083102 1.0027701
3000 10.73199 -13.60699 0.92518136 1.0138504 1.0027701
3100 10.807664 -13.624775 1.3037969 1.0193906 1.0027701
3200 10.393964 -13.212022 0.72081929 1.0027701 1.0027701
3300 9.8733371 -12.65719 1.1606833 1.0138504 1.0027701
3400 9.6206594 -12.349773 0.69859994 1.0138504 1.0027701
3500 9.5882688 -12.32291 1.0028888 1.0138504 1.0027701
3600 9.693129 -12.441628 0.94751509 1.0193906 1.0083102
3700 9.3727837 -12.162354 1.9639195 1.0027701 1.0027701
3800 9.1011581 -11.860999 1.0253876 1.0083102 1.0027701
3900 8.6637799 -11.44226 1.4848652 1.0027701 1.0027701
4000 9.0454579 -11.770928 0.82719098 1.0083102 1.0083102
4100 8.5574492 -11.30614 0.82422479 1.0193906 1.0027701
4200 8.5903538 -11.322978 0.45091349 1.0027701 1.0027701
4300 8.540208 -11.282844 0.55403945 1.0027701 1.0027701
4400 7.7043293 -10.372194 0.80170046 1.0027701 1.0027701
4500 7.3429905 -9.9970461 0.77097228 1.0193906 1.0027701
4600 7.35485 -9.9992837 0.66531873 1.0027701 1.0027701
4700 7.3278467 -9.9885021 0.99577458 1.0193906 1.0027701
4800 7.8179777 -10.468758 0.56434522 1.0138504 1.0083102
4900 7.571002 -10.215558 0.81064116 1.0138504 1.0027701
5000 7.5326417 -10.224594 0.86387082 1.0083102 1.0027701
5100 7.8120521 -10.468885 0.86739094 1.0027701 1.0027701
5200 7.2949975 -10.041278 1.0298349 1.0027701 1.0027701
5300 7.6564811 -10.297993 0.71060925 1.0027701 1.0083102
5400 7.7359804 -10.373635 0.61872932 1.0027701 1.0083102
5500 7.6511513 -10.279058 0.87569767 1.0027701 1.0027701
5600 7.2927879 -9.9378811 1.1573049 1.0083102 1.0083102
5700 7.1836162 -9.8357325 0.43012076 1.0083102 1.0083102
5800 7.3405818 -9.9780947 0.69346928 1.0083102 1.0027701
5900 7.6636501 -10.323536 0.82554433 1.0027701 1.0027701
6000 7.3515582 -9.9803466 1.09521 1.0138504 1.0027701
6100 7.0275875 -9.6739554 0.48460922 1.0027701 1.0027701
6200 7.1449226 -9.7541904 0.83007096 1.0193906 1.0083102
6300 7.036185 -9.6445595 1.0982599 1.0193906 1.0027701
6400 7.1288989 -9.7501637 1.0103414 1.0138504 1.0027701
6500 6.6559525 -9.256798 0.58741228 1.0027701 1.0027701
6600 7.0559949 -9.6563848 0.53504661 1.0027701 1.0027701
6700 7.124289 -9.7613906 0.70816625 1.0027701 1.0027701
6800 7.0141849 -9.6298357 0.55987809 1.0083102 1.0027701
6900 6.8617323 -9.4376408 0.62371253 1.0193906 1.0083102
7000 6.7496366 -9.3379578 0.83540012 1.0027701 1.0083102
7100 7.0418565 -9.664915 0.68231111 1.0083102 1.0027701
7200 6.6175362 -9.2066737 0.31371885 1.0138504 1.0027701
7300 7.076179 -9.6917457 1.0827515 1.0083102 1.0027701
7400 6.5263123 -9.1321276 1.1892921 1.0027701 1.0027701
7500 6.8072952 -9.3976358 0.60458526 1.0138504 1.0027701
7600 6.610006 -9.1934492 0.54359615 1.0193906 1.0027701
7700 6.3533198 -8.943515 0.91970357 1.0138504 1.0027701
7800 6.7226774 -9.3164434 0.81151352 1.0027701 1.0083102
7900 6.2329222 -8.8531998 0.59439797 1.0083102 1.0027701
8000 6.5818943 -9.2025911 0.66303132 1.0083102 1.0027701
8100 6.372739 -8.9403406 0.81325975 1.0138504 1.0027701
8200 6.462003 -9.0346265 0.54917879 1.0083102 1.0027701
8300 6.5947825 -9.2171877 0.9005455 1.0027701 1.0027701
8400 6.7803374 -9.4179158 0.37270772 1.0027701 1.0027701
8500 6.7122886 -9.3363107 0.77011047 1.0083102 1.0027701
8600 6.8286386 -9.4264779 0.35815593 1.0027701 1.0027701
8700 6.4796483 -9.0676554 0.84568363 1.0138504 1.0027701
8800 6.551896 -9.1793668 1.0319947 1.0083102 1.0027701
8900 6.1879163 -8.7590749 0.34445309 1.0027701 1.0027701
9000 6.2374494 -8.7872159 0.46749314 1.0027701 1.0027701
9100 6.3605933 -8.9335681 0.86786624 1.0027701 1.0027701
9200 6.4387791 -9.0144583 0.56089061 1.0083102 1.0027701
9300 6.2745383 -8.9019836 0.58565081 1.0083102 1.0027701
9400 6.1957924 -8.7638279 0.65785826 1.0027701 1.0083102
9500 6.079287 -8.6556289 0.47532552 1.0083102 1.0027701
9600 6.7679205 -9.3427341 0.48539851 1.0083102 1.0027701
9700 6.4007616 -8.9753463 0.58689382 1.0138504 1.0027701
9800 6.2137021 -8.7670545 0.80327882 1.0249307 1.0027701
9900 6.063559 -8.6359278 0.34977555 1.0083102 1.0027701
10000 6.5604562 -9.1417599 0.49589297 1.0083102 1.0027701
Loop time of 0.469504 on 2 procs for 10000 steps with 361 atoms
Performance: 9201197.252 tau/day, 21299.068 timesteps/s
94.4% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.13648 | 0.14553 | 0.15459 | 2.4 | 31.00
Neigh | 0.13867 | 0.14128 | 0.1439 | 0.7 | 30.09
Comm | 0.05533 | 0.06494 | 0.07455 | 3.8 | 13.83
Output | 0.0012147 | 0.0013802 | 0.0015457 | 0.4 | 0.29
Modify | 0.071393 | 0.071421 | 0.07145 | 0.0 | 15.21
Other | | 0.04494 | | | 9.57
Nlocal: 180.5 ave 181 max 180 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 30 ave 34 max 26 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 579.5 ave 644 max 515 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 1159
Ave neighs/atom = 3.21053
Neighbor list builds = 3510
Dangerous builds = 0
Total wall time: 0:00:00

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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d circle of particles inside a box with LJ walls
variable b index 0
variable x index 50
variable y index 20
variable d index 20
variable v index 5
variable w index 2
units lj
dimension 2
atom_style atomic
boundary f f p
lattice hex 0.85
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
region box block 0 $x 0 $y -0.5 0.5
region box block 0 50 0 $y -0.5 0.5
region box block 0 50 0 20 -0.5 0.5
create_box 1 box
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
2 by 2 by 1 MPI processor grid
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 10
create_atoms 1 region circle
Created 361 atoms
Time spent = 0.000404358 secs
mass 1 1.0
velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes
velocity all set 5 $w 0 sum yes
velocity all set 5 2 0 sum yes
pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
comm_style tiled
fix 10 all balance 50 0.9 rcb
#compute 1 all property/atom proc
#variable p atom c_1%10
#dump 2 all custom 50 tmp.dump id v_p x y z
#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
thermo_style custom step temp epair press f_10[3] f_10
thermo 100
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.041 | 3.047 | 3.059 Mbytes
Step Temp E_pair Press f_10[3] f_10
0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316
100 26.269576 -29.713313 7.9052334 1.2742382 1.0304709
200 26.368336 -29.809962 1.6412462 1.2520776 1.0083102
300 26.479082 -29.920083 2.3678653 1.2299169 1.0193906
400 26.522239 -29.965537 6.6787858 1.1855956 1.0083102
500 25.725591 -29.168034 0.67065285 1.2520776 1.0193906
600 26.247693 -29.692706 7.9887712 1.3074792 1.0193906
700 26.237368 -29.676926 1.5987214 1.2409972 1.0083102
800 25.889643 -29.431589 4.6160859 1.2631579 1.0083102
900 23.635295 -27.372963 9.029962 1.1634349 1.0083102
1000 22.571904 -25.87422 1.8936085 1.1301939 1.0193906
1100 17.493795 -21.447274 9.502619 1.0858726 1.0193906
1200 17.214459 -20.726965 6.3578918 1.0304709 1.0083102
1300 16.42412 -19.757358 3.9027527 1.1191136 1.0193906
1400 15.030721 -18.114099 1.7564242 1.1523546 1.0193906
1500 13.81681 -16.902783 1.1577715 1.0858726 1.0083102
1600 13.686443 -16.661545 1.5415714 1.0969529 1.0083102
1700 13.019794 -16.066239 2.0360985 1.0526316 1.0083102
1800 12.297559 -15.3505 2.3411708 1.0858726 1.0083102
1900 12.279142 -15.287559 1.6641576 1.0415512 1.0083102
2000 12.230052 -15.192836 1.0975388 1.0415512 1.0193906
2100 11.697549 -14.599737 1.6237216 1.0969529 1.0083102
2200 11.682062 -14.610972 1.4641234 1.0747922 1.0083102
2300 11.075799 -13.986408 1.3034228 1.0637119 1.0083102
2400 11.362073 -14.290331 1.4934327 1.0304709 1.0083102
2500 11.100258 -14.006922 1.5476543 1.0415512 1.0193906
2600 11.12995 -14.013738 1.648208 1.0526316 1.0193906
2700 10.709161 -13.560172 1.396234 1.0193906 1.0083102
2800 10.827433 -13.654426 1.0691842 1.0304709 1.0083102
2900 10.653946 -13.622298 1.0985321 1.0304709 1.0083102
3000 10.277755 -13.110194 0.80184675 1.0304709 1.0083102
3100 9.9099809 -12.702359 1.0351594 1.0304709 1.0193906
3200 9.7539825 -12.558768 0.54465848 1.0526316 1.0083102
3300 10.126666 -12.949441 0.64914734 1.0304709 1.0083102
3400 9.5324496 -12.338741 1.2896056 1.0193906 1.0193906
3500 9.4041639 -12.170248 0.72157285 1.0304709 1.0083102
3600 9.2601291 -12.094438 1.1638062 1.0415512 1.0193906
3700 9.7052324 -12.503428 1.0681965 1.0193906 1.0193906
3800 9.1757619 -11.95576 1.2517655 1.0637119 1.0083102
3900 9.2622488 -12.036744 0.49874718 1.0193906 1.0083102
4000 8.8510215 -11.634558 1.0887428 1.0415512 1.0193906
4100 8.3821331 -11.145234 0.91008971 1.0193906 1.0083102
4200 8.2295054 -10.970304 0.5181043 1.0304709 1.0083102
4300 8.2161013 -10.942353 0.42128421 1.0304709 1.0193906
4400 7.7366945 -10.4592 0.79646198 1.0304709 1.0193906
4500 7.6089407 -10.446852 1.0059975 1.0083102 1.0193906
4600 7.6662499 -10.406613 1.7369986 1.0193906 1.0083102
4700 7.9515739 -10.665324 0.73173058 1.0193906 1.0083102
4800 7.7580664 -10.520311 1.1065958 1.0304709 1.0083102
4900 7.561205 -10.291568 0.97923495 1.0083102 1.0193906
5000 7.4169102 -10.130439 1.1566293 1.0193906 1.0193906
5100 7.5994418 -10.310725 1.1081236 1.0193906 1.0193906
5200 7.4637026 -10.211945 0.46308591 1.0193906 1.0083102
5300 7.5864081 -10.289039 0.55146387 1.0415512 1.0083102
5400 7.2190688 -9.8943729 0.56255805 1.0193906 1.0193906
5500 7.3953465 -10.112294 0.49166363 1.0193906 1.0193906
5600 7.3584536 -10.027488 0.69227871 1.0193906 1.0193906
5700 6.932639 -9.6121874 0.67344283 1.0304709 1.0083102
5800 7.088604 -9.7715725 0.20307999 1.0193906 1.0193906
5900 6.9761247 -9.6446998 0.90406994 1.0083102 1.0083102
6000 6.8763621 -9.5236579 0.57873884 1.0415512 1.0083102
6100 6.939987 -9.5929188 0.36904108 1.0304709 1.0083102
6200 6.820038 -9.4635599 0.63193653 1.0304709 1.0083102
6300 6.8288347 -9.4833639 0.41971515 1.0415512 1.0304709
6400 6.8690672 -9.5446244 1.0201589 1.0415512 1.0193906
6500 6.4727631 -9.1148404 0.80775699 1.0193906 1.0193906
6600 6.7113328 -9.3554765 0.61684835 1.0083102 1.0083102
6700 6.5896516 -9.2696941 0.58593745 1.0526316 1.0193906
6800 6.5609717 -9.2314045 1.2897992 1.0193906 1.0083102
6900 6.6225137 -9.2809347 0.47677707 1.0415512 1.0083102
7000 6.6617661 -9.3147214 0.72415312 1.0304709 1.0193906
7100 6.5773856 -9.2843036 0.7800794 1.0304709 1.0083102
7200 6.7300254 -9.4233488 0.73403634 1.0193906 1.0193906
7300 6.8497011 -9.4992354 0.97755826 1.0304709 1.0193906
7400 6.5848304 -9.2649536 0.89449647 1.0526316 1.0193906
7500 6.6468599 -9.3004561 0.53259674 1.0304709 1.0083102
7600 6.7096387 -9.3824628 0.40095675 1.0193906 1.0083102
7700 6.6205931 -9.2612947 0.44113095 1.0083102 1.0083102
7800 6.444935 -9.073124 0.47355329 1.0193906 1.0083102
7900 6.6143353 -9.2763501 0.57936627 1.0193906 1.0083102
8000 6.5718284 -9.2099799 0.88048189 1.0637119 1.0083102
8100 6.9155381 -9.5644544 0.36029314 1.0415512 1.0083102
8200 6.4217261 -9.0582117 0.4577164 1.0193906 1.0193906
8300 6.4639521 -9.0911283 0.50560328 1.0193906 1.0193906
8400 6.2047897 -8.8357836 0.71150301 1.0083102 1.0083102
8500 6.5688691 -9.2701491 0.5963871 1.0193906 1.0083102
8600 6.6803448 -9.3311473 0.47008064 1.0304709 1.0083102
8700 6.4794219 -9.1136868 0.97764575 1.0193906 1.0193906
8800 6.3899651 -9.0655629 0.72557611 1.0083102 1.0193906
8900 6.4446062 -9.1121453 0.53050589 1.0193906 1.0083102
9000 6.7012614 -9.3365992 0.63041848 1.0415512 1.0083102
9100 6.3982388 -9.0510004 0.34575359 1.0415512 1.0083102
9200 6.9775773 -9.6647109 0.97993232 1.0304709 1.0193906
9300 6.5504231 -9.2113542 0.58697844 1.0193906 1.0193906
9400 6.6900283 -9.3954145 0.40867465 1.0083102 1.0193906
9500 6.3553229 -8.9965934 0.60133843 1.0526316 1.0193906
9600 6.4861076 -9.1404384 1.0033387 1.0193906 1.0193906
9700 6.469481 -9.1202491 0.85523385 1.0083102 1.0193906
9800 6.5508552 -9.188341 0.6068644 1.0304709 1.0083102
9900 6.4355199 -9.1044882 0.83288252 1.0304709 1.0193906
10000 6.4850092 -9.1433721 0.58691238 1.0193906 1.0193906
Loop time of 0.418243 on 4 procs for 10000 steps with 361 atoms
Performance: 10328920.895 tau/day, 23909.539 timesteps/s
87.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.062269 | 0.073833 | 0.096031 | 4.9 | 17.65
Neigh | 0.066658 | 0.072882 | 0.084956 | 2.7 | 17.43
Comm | 0.10814 | 0.13013 | 0.14677 | 4.4 | 31.11
Output | 0.0015733 | 0.0017747 | 0.0023153 | 0.7 | 0.42
Modify | 0.060045 | 0.060904 | 0.061674 | 0.3 | 14.56
Other | | 0.07872 | | | 18.82
Nlocal: 90.25 ave 92 max 89 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 33.25 ave 57 max 13 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs: 309.25 ave 496 max 125 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Total # of neighbors = 1237
Ave neighs/atom = 3.42659
Neighbor list builds = 3620
Dangerous builds = 0
Total wall time: 0:00:00

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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
Time spent = 0.000552893 secs
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
group fast type 1
2600 atoms in group fast
group slow type 2
1400 atoms in group slow
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
rebalancing time: 0.000512123 seconds
iteration count = 1
group weights: fast=1 slow=1
initial/final max load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 1
y cuts: 0 1
z cuts: 0 1
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor}
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
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
Per MPI rank memory allocation (min/avg/max) = 4.437 | 4.628 | 4.819 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
Loop time of 1.95661 on 2 procs for 250 steps with 4000 atoms
Performance: 55197.383 tau/day, 127.772 timesteps/s
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.0628 | 1.263 | 1.4632 | 17.8 | 64.55
Neigh | 0.42332 | 0.43486 | 0.44639 | 1.7 | 22.22
Comm | 0.033167 | 0.2449 | 0.45664 | 42.8 | 12.52
Output | 0.00015879 | 0.00017142 | 0.00018406 | 0.0 | 0.01
Modify | 0.010039 | 0.010042 | 0.010045 | 0.0 | 0.51
Other | | 0.003658 | | | 0.19
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost: 10441 ave 10457 max 10425 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298332 ave 349156 max 247508 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596664
Ave neighs/atom = 149.166
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:01

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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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
Time spent = 0.000427008 secs
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
group fast type 1
2600 atoms in group fast
group slow type 2
1400 atoms in group slow
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
rebalancing time: 0.000735044 seconds
iteration count = 2
group weights: fast=1 slow=1
initial/final max load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
x cuts: 0 0.25 0.5 0.6875 1
y cuts: 0 1
z cuts: 0 1
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor}
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
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
Per MPI rank memory allocation (min/avg/max) = 3.566 | 3.947 | 4.329 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 1.48981 on 4 procs for 250 steps with 4000 atoms
Performance: 72492.623 tau/day, 167.807 timesteps/s
96.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.22803 | 0.67101 | 1.1622 | 43.7 | 45.04
Neigh | 0.20611 | 0.2259 | 0.23756 | 2.5 | 15.16
Comm | 0.085412 | 0.58198 | 1.045 | 47.7 | 39.06
Output | 0.00016332 | 0.00028861 | 0.0006516 | 0.0 | 0.02
Modify | 0.0069213 | 0.0070978 | 0.0072331 | 0.1 | 0.48
Other | | 0.003534 | | | 0.24
Nlocal: 1000 ave 1001 max 999 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 8727 ave 8761 max 8674 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Neighs: 149349 ave 260848 max 51191 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Total # of neighbors = 597396
Ave neighs/atom = 149.349
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:01

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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
Time spent = 0.00050807 secs
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 5 1.1 # out unweighted.txt
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
rebalancing time: 0.000545979 seconds
iteration count = 1
initial/final max load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 1
y cuts: 0 1
z cuts: 0 1
balance 1.0 x uniform
rebalancing time: 0.000159502 seconds
iteration count = 0
initial/final max load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 1
y cuts: 0 1
z cuts: 0 1
variable weight atom (type==1)*1.0+(type==2)*v_factor
balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
rebalancing time: 0.000320673 seconds
iteration count = 1
weight variable: weight
initial/final max load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 1
y cuts: 0 1
z cuts: 0 1
balance 1.0 x uniform
rebalancing time: 0.000132561 seconds
iteration count = 0
initial/final max load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 1
y cuts: 0 1
z cuts: 0 1
group fast type 1
2600 atoms in group fast
group slow type 2
1400 atoms in group slow
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
rebalancing time: 0.000235796 seconds
iteration count = 1
group weights: fast=1 slow=1
initial/final max load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 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
Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1 -6.9453205 0 -5.4456955 -5.6812358
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
200 0.536665 -6.2530113 0 -5.448215 -1.933468
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
Loop time of 1.99136 on 2 procs for 250 steps with 4000 atoms
Performance: 54234.216 tau/day, 125.542 timesteps/s
99.0% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.0081 | 1.262 | 1.5159 | 22.6 | 63.37
Neigh | 0.40357 | 0.41713 | 0.43069 | 2.1 | 20.95
Comm | 0.033287 | 0.30076 | 0.56822 | 48.8 | 15.10
Output | 0.00014162 | 0.00015128 | 0.00016093 | 0.0 | 0.01
Modify | 0.0072243 | 0.0073462 | 0.007468 | 0.1 | 0.37
Other | | 0.003961 | | | 0.20
Nlocal: 2000 ave 2051 max 1949 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10443 ave 10506 max 10380 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298332 ave 363449 max 233215 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596664
Ave neighs/atom = 149.166
Neighbor list builds = 24
Dangerous builds = 0
Total wall time: 0:00:02

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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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
Time spent = 0.000426769 secs
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 5 1.1 # out unweighted.txt
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
rebalancing time: 0.000867605 seconds
iteration count = 2
initial/final max load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
x cuts: 0 0.25 0.5 0.6875 1
y cuts: 0 1
z cuts: 0 1
balance 1.0 x uniform
rebalancing time: 0.000295401 seconds
iteration count = 0
initial/final max load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
x cuts: 0 0.25 0.5 0.75 1
y cuts: 0 1
z cuts: 0 1
variable weight atom (type==1)*1.0+(type==2)*v_factor
balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
rebalancing time: 0.000428915 seconds
iteration count = 2
weight variable: weight
initial/final max load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
x cuts: 0 0.25 0.5 0.6875 1
y cuts: 0 1
z cuts: 0 1
balance 1.0 x uniform
rebalancing time: 0.000236273 seconds
iteration count = 0
initial/final max load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
x cuts: 0 0.25 0.5 0.75 1
y cuts: 0 1
z cuts: 0 1
group fast type 1
2600 atoms in group fast
group slow type 2
1400 atoms in group slow
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
rebalancing time: 0.000319958 seconds
iteration count = 2
group weights: fast=1 slow=1
initial/final max load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
x cuts: 0 0.25 0.5 0.6875 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
Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.713 | 4.188 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 1.45972 on 4 procs for 250 steps with 4000 atoms
Performance: 73986.752 tau/day, 171.266 timesteps/s
95.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.34936 | 0.66325 | 1.1729 | 40.9 | 45.44
Neigh | 0.15811 | 0.20835 | 0.24806 | 7.4 | 14.27
Comm | 0.04955 | 0.57875 | 0.86745 | 43.6 | 39.65
Output | 0.00015831 | 0.00028872 | 0.00064492 | 0.0 | 0.02
Modify | 0.0030367 | 0.0040676 | 0.0050561 | 1.1 | 0.28
Other | | 0.005014 | | | 0.34
Nlocal: 1000 ave 1263 max 712 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost: 8711.5 ave 9045 max 8325 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 149325 ave 275165 max 77227 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Total # of neighbors = 597299
Ave neighs/atom = 149.325
Neighbor list builds = 23
Dangerous builds = 0
Total wall time: 0:00:01

117
examples/balance/log.27Nov18.balance.kspace.g++.2
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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

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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)
4 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
Time spent = 0.000432491 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) = 4.291 | 4.423 | 4.656 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 52.509394 0 69.93149 142.6933 4738.2137
250 13.536287 48.33108 0 68.630434 133.91794 4738.2137
300 12.619985 50.328139 0 69.253384 132.46719 4738.2137
350 14.497923 50.092405 0 71.833853 143.39356 4738.2137
400 12.228079 50.202361 0 68.539894 131.75614 4738.2137
450 14.01349 50.908526 0 71.923506 144.25732 4738.2137
500 13.277341 50.381613 0 70.292644 137.20282 4738.2137
Loop time of 6.17838 on 4 procs for 500 steps with 4000 atoms
Performance: 34960.628 tau/day, 80.927 timesteps/s
93.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.74813 | 1.6453 | 2.5052 | 65.7 | 26.63
Kspace | 1.036 | 2.9098 | 4.5974 | 94.8 | 47.10
Neigh | 0.27464 | 1.2099 | 2.4155 | 84.8 | 19.58
Comm | 0.1711 | 0.36843 | 0.5217 | 25.2 | 5.96
Output | 0.00052595 | 0.0053349 | 0.0074508 | 3.8 | 0.09
Modify | 0.023363 | 0.027308 | 0.032521 | 2.3 | 0.44
Other | | 0.01228 | | | 0.20
Nlocal: 1000 ave 2002 max 241 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 7608 ave 9312 max 5850 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 127345 ave 211903 max 47616 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 509381
Ave neighs/atom = 127.345
Neighbor list builds = 124
Dangerous builds = 97
Total wall time: 0:00:06

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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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
Time spent = 0.000553608 secs
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
fix 0 all balance 50 1.0 shift x 5 1.0 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.mp4 c_p type # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
thermo 50
run 500
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.753 | 4.944 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 3.92718 on 2 procs for 500 steps with 4000 atoms
Performance: 55001.290 tau/day, 127.318 timesteps/s
99.2% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.2902 | 2.6102 | 2.9303 | 19.8 | 66.47
Neigh | 0.89715 | 0.89718 | 0.8972 | 0.0 | 22.85
Comm | 0.074355 | 0.39408 | 0.7138 | 50.9 | 10.03
Output | 0.0003202 | 0.00035989 | 0.00039959 | 0.0 | 0.01
Modify | 0.016438 | 0.016832 | 0.017226 | 0.3 | 0.43
Other | | 0.008523 | | | 0.22
Nlocal: 2000 ave 2056 max 1944 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10457.5 ave 10508 max 10407 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298070 ave 333007 max 263132 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
Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 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 3.83028 on 2 procs for 500 steps with 4000 atoms
Performance: 56392.741 tau/day, 130.539 timesteps/s
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.263 | 2.5605 | 2.858 | 18.6 | 66.85
Neigh | 0.8789 | 0.88341 | 0.88791 | 0.5 | 23.06
Comm | 0.068052 | 0.36076 | 0.65347 | 48.7 | 9.42
Output | 0.0003016 | 0.0003438 | 0.000386 | 0.0 | 0.01
Modify | 0.016381 | 0.016829 | 0.017277 | 0.3 | 0.44
Other | | 0.008426 | | | 0.22
Nlocal: 2000 ave 2049 max 1951 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10389 ave 10436 max 10342 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 300836 ave 335987 max 265684 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
run 500
Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 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 0.5421844 -6.2574683 0 -5.444395 -1.7901189 4738.2137
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
Loop time of 3.81946 on 2 procs for 500 steps with 4000 atoms
Performance: 56552.445 tau/day, 130.908 timesteps/s
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.2594 | 2.5549 | 2.8504 | 18.5 | 66.89
Neigh | 0.86746 | 0.87203 | 0.8766 | 0.5 | 22.83
Comm | 0.06715 | 0.36699 | 0.66684 | 49.5 | 9.61
Output | 0.00029325 | 0.00033867 | 0.00038409 | 0.0 | 0.01
Modify | 0.016529 | 0.016817 | 0.017105 | 0.2 | 0.44
Other | | 0.008371 | | | 0.22
Nlocal: 2000 ave 2034 max 1966 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10386 ave 10936 max 9836 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 302958 ave 337188 max 268729 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
Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
1550 0.53713593 -6.2504069 0 -5.4449044 -1.764709 4738.2137
1600 0.54679556 -6.2646482 0 -5.4446599 -1.8115775 4738.2137
1650 0.53806577 -6.2519006 0 -5.4450037 -1.7409142 4738.2137
1700 0.5347951 -6.2468962 0 -5.4449041 -1.7162331 4738.2137
1750 0.53714568 -6.2506577 0 -5.4451406 -1.7340499 4738.2137
1800 0.52749839 -6.2358664 0 -5.4448167 -1.6874961 4738.2137
1850 0.54585956 -6.2629394 0 -5.4443547 -1.7758764 4738.2137
1900 0.53010831 -6.2387561 0 -5.4437925 -1.6381825 4738.2137
1950 0.54288557 -6.2583073 0 -5.4441826 -1.7368524 4738.2137
2000 0.52765923 -6.2348572 0 -5.4435663 -1.5588839 4738.2137
Loop time of 3.78423 on 2 procs for 500 steps with 4000 atoms
Performance: 57078.976 tau/day, 132.127 timesteps/s
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.2449 | 2.5388 | 2.8328 | 18.4 | 67.09
Neigh | 0.85527 | 0.85828 | 0.86129 | 0.3 | 22.68
Comm | 0.065453 | 0.36215 | 0.65885 | 49.3 | 9.57
Output | 0.00030518 | 0.00032794 | 0.00035071 | 0.0 | 0.01
Modify | 0.016444 | 0.016597 | 0.01675 | 0.1 | 0.44
Other | | 0.008044 | | | 0.21
Nlocal: 2000 ave 2031 max 1969 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10334 ave 10921 max 9747 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 303988 ave 338808 max 269168 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 607976
Ave neighs/atom = 151.994
Neighbor list builds = 51
Dangerous builds = 0
Total wall time: 0:00:15

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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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
Time spent = 0.000430107 secs
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
fix 0 all balance 50 1.0 shift x 5 1.0 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.mp4 c_p type # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
thermo 50
run 500
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
Per MPI rank memory allocation (min/avg/max) = 3.691 | 4.072 | 4.454 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
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 2.45924 on 4 procs for 500 steps with 4000 atoms
Performance: 87831.985 tau/day, 203.315 timesteps/s
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.1372 | 1.4179 | 1.6656 | 18.1 | 57.66
Neigh | 0.30681 | 0.46841 | 0.69372 | 24.1 | 19.05
Comm | 0.46019 | 0.55206 | 0.6052 | 7.7 | 22.45
Output | 0.00034404 | 0.0005753 | 0.001132 | 0.0 | 0.02
Modify | 0.007339 | 0.0099927 | 0.013719 | 2.7 | 0.41
Other | | 0.01029 | | | 0.42
Nlocal: 1000 ave 1549 max 605 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8755 ave 9851 max 8071 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 149308 ave 164554 max 128538 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 597231
Ave neighs/atom = 149.308
Neighbor list builds = 50
Dangerous builds = 0
run 500
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
Loop time of 2.389 on 4 procs for 500 steps with 4000 atoms
Performance: 90414.542 tau/day, 209.293 timesteps/s
97.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.2112 | 1.381 | 1.5214 | 11.0 | 57.81
Neigh | 0.29746 | 0.48382 | 0.74669 | 27.5 | 20.25
Comm | 0.40449 | 0.50032 | 0.57922 | 9.4 | 20.94
Output | 0.00033617 | 0.00064272 | 0.0013907 | 0.0 | 0.03
Modify | 0.0070128 | 0.010942 | 0.015494 | 3.7 | 0.46
Other | | 0.01223 | | | 0.51
Nlocal: 1000 ave 1569 max 595 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8715.25 ave 9779 max 8018 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 150170 ave 163282 max 132114 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 600678
Ave neighs/atom = 150.169
Neighbor list builds = 53
Dangerous builds = 0
run 500
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
Loop time of 2.45895 on 4 procs for 500 steps with 4000 atoms
Performance: 87842.291 tau/day, 203.339 timesteps/s
95.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.2592 | 1.4017 | 1.5327 | 11.0 | 57.01
Neigh | 0.28831 | 0.47661 | 0.75988 | 28.7 | 19.38
Comm | 0.41426 | 0.54907 | 0.6044 | 10.6 | 22.33
Output | 0.0003705 | 0.00060898 | 0.0012109 | 0.0 | 0.02
Modify | 0.014004 | 0.016774 | 0.020669 | 1.9 | 0.68
Other | | 0.01415 | | | 0.58
Nlocal: 1000 ave 1543 max 605 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8704.5 ave 9803 max 7983 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 150494 ave 166334 max 129306 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 601974
Ave neighs/atom = 150.494
Neighbor list builds = 51
Dangerous builds = 0
run 500
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
1550 0.55327018 -6.2750126 0 -5.4453148 -1.9506585 4738.2137
1600 0.54419004 -6.2612622 0 -5.4451812 -1.8559437 4738.2137
1650 0.54710034 -6.2661938 0 -5.4457484 -1.8882763 4738.2137
1700 0.53665691 -6.2504958 0 -5.4457117 -1.8068009 4738.2137
1750 0.5486471 -6.2681127 0 -5.4453478 -1.8662656 4738.2137
1800 0.54476222 -6.2615086 0 -5.4445695 -1.8352838 4738.2137
1850 0.54143048 -6.2555517 0 -5.443609 -1.8005726 4738.2137
1900 0.53992511 -6.254136 0 -5.4444508 -1.7768715 4738.2137
1950 0.54665895 -6.2640958 0 -5.4443124 -1.7946993 4738.2137
2000 0.5455751 -6.2625337 0 -5.4443756 -1.8072242 4738.2137
Loop time of 2.42708 on 4 procs for 500 steps with 4000 atoms
Performance: 88995.678 tau/day, 206.009 timesteps/s
97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.2482 | 1.3902 | 1.5329 | 10.6 | 57.28
Neigh | 0.31099 | 0.50813 | 0.78451 | 28.1 | 20.94
Comm | 0.37293 | 0.5011 | 0.58684 | 11.2 | 20.65
Output | 0.00033593 | 0.00060582 | 0.0012991 | 0.0 | 0.02
Modify | 0.007091 | 0.0097566 | 0.013303 | 2.7 | 0.40
Other | | 0.01727 | | | 0.71
Nlocal: 1000 ave 1539 max 607 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8677 ave 9837 max 7981 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Neighs: 151655 ave 168263 max 129443 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 606619
Ave neighs/atom = 151.655
Neighbor list builds = 56
Dangerous builds = 0
Total wall time: 0:00:09

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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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
Time spent = 0.000511885 secs
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 ...
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.329 | 4.52 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
Loop time of 1.80309 on 2 procs for 250 steps with 4000 atoms
Performance: 59897.213 tau/day, 138.651 timesteps/s
97.9% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.2185 | 1.2646 | 1.3106 | 4.1 | 70.13
Neigh | 0.43131 | 0.43248 | 0.43365 | 0.2 | 23.99
Comm | 0.045418 | 0.090311 | 0.1352 | 14.9 | 5.01
Output | 0.00017476 | 0.00021195 | 0.00024915 | 0.0 | 0.01
Modify | 0.011012 | 0.01103 | 0.011048 | 0.0 | 0.61
Other | | 0.004476 | | | 0.25
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost: 10412.5 ave 10414 max 10411 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298332 ave 299797 max 296867 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596664
Ave neighs/atom = 149.166
Neighbor list builds = 25
Dangerous builds = 0
run 250
Per MPI rank memory allocation (min/avg/max) = 4.929 | 4.929 | 4.93 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
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 1.77097 on 2 procs for 250 steps with 4000 atoms
Performance: 60983.669 tau/day, 141.166 timesteps/s
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.2353 | 1.2515 | 1.2678 | 1.5 | 70.67
Neigh | 0.44235 | 0.44303 | 0.44371 | 0.1 | 25.02
Comm | 0.045978 | 0.061555 | 0.077133 | 6.3 | 3.48
Output | 0.0001564 | 0.00016713 | 0.00017786 | 0.0 | 0.01
Modify | 0.010305 | 0.01031 | 0.010315 | 0.0 | 0.58
Other | | 0.004365 | | | 0.25
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost: 10466.5 ave 10470 max 10463 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298070 ave 349236 max 246903 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596139
Ave neighs/atom = 149.035
Neighbor list builds = 26
Dangerous builds = 0
Total wall time: 0:00:03

141
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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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
Time spent = 0.000440836 secs
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 ...
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
Per MPI rank memory allocation (min/avg/max) = 3.917 | 3.927 | 3.945 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 1.0693 on 4 procs for 250 steps with 4000 atoms
Performance: 101000.295 tau/day, 233.797 timesteps/s
89.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.58255 | 0.65493 | 0.72281 | 8.3 | 61.25
Neigh | 0.214 | 0.22344 | 0.23158 | 1.4 | 20.90
Comm | 0.10451 | 0.17801 | 0.25967 | 17.3 | 16.65
Output | 0.00015521 | 0.00020903 | 0.00034142 | 0.0 | 0.02
Modify | 0.007113 | 0.0073407 | 0.0076027 | 0.2 | 0.69
Other | | 0.005369 | | | 0.50
Nlocal: 1000 ave 1005 max 996 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 7674 ave 7679 max 7670 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Neighs: 149349 ave 149991 max 147960 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Total # of neighbors = 597396
Ave neighs/atom = 149.349
Neighbor list builds = 25
Dangerous builds = 0
run 250
Per MPI rank memory allocation (min/avg/max) = 3.922 | 4.004 | 4.078 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 0.999028 on 4 procs for 250 steps with 4000 atoms
Performance: 108105.088 tau/day, 250.243 timesteps/s
93.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.60256 | 0.6507 | 0.68091 | 3.8 | 65.13
Neigh | 0.21602 | 0.21945 | 0.22516 | 0.8 | 21.97
Comm | 0.087366 | 0.11787 | 0.16957 | 9.6 | 11.80
Output | 0.00016737 | 0.00028127 | 0.00057006 | 0.0 | 0.03
Modify | 0.0065138 | 0.0066211 | 0.0067828 | 0.1 | 0.66
Other | | 0.004103 | | | 0.41
Nlocal: 1000 ave 1005 max 994 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 7675.75 ave 7703 max 7648 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 149308 ave 173909 max 124842 min
Histogram: 2 0 0 0 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: 0:00:02

211
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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
Time spent = 0.000495195 secs
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 ...
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
rebalancing time: 0.000623703 seconds
iteration count = 1
neigh weight factor: 0.8
initial/final max load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 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
Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1 -6.9453205 0 -5.4456955 -5.6812358
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
200 0.536665 -6.2530113 0 -5.448215 -1.933468
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
Loop time of 1.97176 on 2 procs for 250 steps with 4000 atoms
balance 1.0 shift x 10 1.0 weight neigh 0.8
rebalancing time: 0.000482321 seconds
iteration count = 10
neigh weight factor: 0.8
initial/final max load/proc = 290759 262123
initial/final imbalance factor = 1.10982 1.00052
x cuts: 0 0.45166 1
y cuts: 0 1
z cuts: 0 1
run 250 post no
Per MPI rank memory allocation (min/avg/max) = 4.304 | 4.492 | 4.681 Mbytes
Step Temp E_pair E_mol TotEng Press
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
Loop time of 1.77716 on 2 procs for 250 steps with 4000 atoms
balance 1.0 shift x 10 1.0 weight neigh 0.8
rebalancing time: 0.000497341 seconds
iteration count = 10
neigh weight factor: 0.8
initial/final max load/proc = 296648 269016
initial/final imbalance factor = 1.10642 1.00336
x cuts: 0 0.501461 1
y cuts: 0 1
z cuts: 0 1
run 250 post no
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
Step Temp E_pair E_mol TotEng Press
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
Loop time of 2.0039 on 2 procs for 250 steps with 4000 atoms
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
rebalancing time: 0.000368118 seconds
iteration count = 10
neigh weight factor: 0.8
time weight factor: 0.6
initial/final max load/proc = 168.493 167.093
initial/final imbalance factor = 1.00948 1.00109
x cuts: 0 0.499991 1
y cuts: 0 1
z cuts: 0 1
run 250
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
Step Temp E_pair E_mol TotEng Press
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991
850 0.54963958 -6.2702473 0 -5.445994 -1.9740031
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624
Loop time of 2.0382 on 2 procs for 250 steps with 4000 atoms
Performance: 52987.998 tau/day, 122.657 timesteps/s
98.9% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.96918 | 1.257 | 1.5449 | 25.7 | 61.67
Neigh | 0.40421 | 0.42672 | 0.44923 | 3.4 | 20.94
Comm | 0.032542 | 0.34306 | 0.65358 | 53.0 | 16.83
Output | 0.00014377 | 0.00015366 | 0.00016356 | 0.0 | 0.01
Modify | 0.0070617 | 0.007337 | 0.0076122 | 0.3 | 0.36
Other | | 0.003878 | | | 0.19
Nlocal: 2000 ave 2056 max 1944 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10403.5 ave 10525 max 10282 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 300836 ave 365656 max 236015 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 601671
Ave neighs/atom = 150.418
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: 0.000344753 seconds
iteration count = 10
neigh weight factor: 0.8
time weight factor: 0.6
initial/final max load/proc = 170.235 168.809
initial/final imbalance factor = 1.01037 1.00191
x cuts: 0 0.49755 1
y cuts: 0 1
z cuts: 0 1
run 250
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895
1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463
1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881
1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097
1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134
Loop time of 2.01086 on 2 procs for 250 steps with 4000 atoms
Performance: 53708.387 tau/day, 124.325 timesteps/s
98.9% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.0037 | 1.2615 | 1.5192 | 23.0 | 62.73
Neigh | 0.40846 | 0.4277 | 0.44695 | 2.9 | 21.27
Comm | 0.033029 | 0.31012 | 0.5872 | 49.8 | 15.42
Output | 0.00014424 | 0.00015259 | 0.00016093 | 0.0 | 0.01
Modify | 0.007298 | 0.0074347 | 0.0075715 | 0.2 | 0.37
Other | | 0.003999 | | | 0.20
Nlocal: 2000 ave 2038 max 1962 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10391 ave 10489 max 10293 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 301104 ave 358264 max 243943 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 602207
Ave neighs/atom = 150.552
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:09

211
examples/balance/log.27Nov18.balance.neigh.static.g++.4
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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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
Time spent = 0.000429153 secs
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 ...
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
rebalancing time: 0.000684023 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
Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.802 | 4.188 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 1.44749 on 4 procs for 250 steps with 4000 atoms
balance 1.0 shift x 10 1.0 weight neigh 0.8
rebalancing time: 0.000543356 seconds
iteration count = 10
neigh weight factor: 0.8
initial/final max load/proc = 220132 125739
initial/final imbalance factor = 1.75833 1.00436
x cuts: 0 0.304443 0.450928 0.626678 1
y cuts: 0 1
z cuts: 0 1
run 250 post no
Per MPI rank memory allocation (min/avg/max) = 3.814 | 3.999 | 4.192 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 1.19834 on 4 procs for 250 steps with 4000 atoms
balance 1.0 shift x 10 1.0 weight neigh 0.8
rebalancing time: 0.000308752 seconds
iteration count = 10
neigh weight factor: 0.8
initial/final max load/proc = 147109 128929
initial/final imbalance factor = 1.14487 1.00338
x cuts: 0 0.304873 0.449926 0.59527 1
y cuts: 0 1
z cuts: 0 1
run 250 post no
Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.018 | 4.209 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 1.23246 on 4 procs for 250 steps with 4000 atoms
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
rebalancing time: 0.000306845 seconds
iteration count = 10
neigh weight factor: 0.8
time weight factor: 0.6
initial/final max load/proc = 114.116 101.665
initial/final imbalance factor = 1.12567 1.00285
x cuts: 0 0.30983 0.449501 0.588031 1
y cuts: 0 1
z cuts: 0 1
run 250
Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.018 | 4.209 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 1.13265 on 4 procs for 250 steps with 4000 atoms
Performance: 95351.673 tau/day, 220.721 timesteps/s
97.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.64092 | 0.67347 | 0.70289 | 3.5 | 59.46
Neigh | 0.11654 | 0.22172 | 0.35287 | 22.2 | 19.58
Comm | 0.068215 | 0.22827 | 0.36221 | 28.0 | 20.15
Output | 0.00016975 | 0.00031555 | 0.00065875 | 0.0 | 0.03
Modify | 0.00214 | 0.004007 | 0.0062947 | 3.0 | 0.35
Other | | 0.004862 | | | 0.43
Nlocal: 1000 ave 1651 max 529 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8692.5 ave 9709 max 8037 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 150170 ave 154877 max 145634 min
Histogram: 1 0 0 1 0 0 1 0 0 1
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: 0.000319719 seconds
iteration count = 10
neigh weight factor: 0.8
time weight factor: 0.6
initial/final max load/proc = 102.192 99.2749
initial/final imbalance factor = 1.03206 1.0026
x cuts: 0 0.312695 0.449907 0.587625 1
y cuts: 0 1
z cuts: 0 1
run 250
Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.019 | 4.209 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 1.16447 on 4 procs for 250 steps with 4000 atoms
Performance: 92745.661 tau/day, 214.689 timesteps/s
97.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.61612 | 0.67903 | 0.73112 | 5.1 | 58.31
Neigh | 0.11722 | 0.22257 | 0.35236 | 22.3 | 19.11
Comm | 0.099441 | 0.25198 | 0.42338 | 28.4 | 21.64
Output | 0.00018501 | 0.0012686 | 0.0040495 | 4.5 | 0.11
Modify | 0.0020952 | 0.0044899 | 0.0086782 | 4.0 | 0.39
Other | | 0.005134 | | | 0.44
Nlocal: 1000 ave 1631 max 523 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 8693.75 ave 9752 max 8002 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 149995 ave 161500 max 141963 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 599979
Ave neighs/atom = 149.995
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:06

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@ -1,257 +0,0 @@
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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
Time spent = 0.000491142 secs
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 ...
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
rebalancing time: 0.000805378 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
Per MPI rank memory allocation (min/avg/max) = 4.708 | 4.876 | 5.044 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 5.01752 on 2 procs for 500 steps with 4000 atoms
Performance: 43049.176 tau/day, 99.651 timesteps/s
98.5% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.4325 | 2.6317 | 3.8309 | 73.9 | 52.45
Neigh | 0.72307 | 0.89995 | 1.0768 | 18.6 | 17.94
Comm | 0.08143 | 1.4587 | 2.836 | 114.0 | 29.07
Output | 0.00034356 | 0.00034773 | 0.00035191 | 0.0 | 0.01
Modify | 0.015713 | 0.017661 | 0.01961 | 1.5 | 0.35
Other | | 0.009141 | | | 0.18
Nlocal: 2000 ave 2500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10457 ave 11055 max 9859 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298070 ave 483758 max 112381 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
Per MPI rank memory allocation (min/avg/max) = 5.092 | 5.269 | 5.445 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 5.38962 on 2 procs for 500 steps with 4000 atoms
Performance: 40077.052 tau/day, 92.771 timesteps/s
98.0% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.93627 | 2.5477 | 4.1591 | 101.0 | 47.27
Neigh | 0.61458 | 0.87078 | 1.127 | 27.5 | 16.16
Comm | 0.072418 | 1.9424 | 3.8124 | 134.2 | 36.04
Output | 0.00034833 | 0.00035048 | 0.00035262 | 0.0 | 0.01
Modify | 0.014652 | 0.018169 | 0.021687 | 2.6 | 0.34
Other | | 0.01024 | | | 0.19
Nlocal: 2000 ave 2561 max 1439 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10257 ave 11109 max 9405 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 300836 ave 498670 max 103001 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: 0.000744104 seconds
iteration count = 10
group weights: fast=0.8 slow=2.5
storing weight in atom property d_WEIGHT
initial/final max load/proc = 4428.8 2798.1
initial/final imbalance factor = 1.58738 1.0029
x cuts: 0 0.45485 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
Per MPI rank memory allocation (min/avg/max) = 5.098 | 5.464 | 5.83 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 5.50675 on 2 procs for 500 steps with 4000 atoms
Performance: 39224.584 tau/day, 90.798 timesteps/s
98.0% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.1091 | 2.6165 | 4.124 | 93.2 | 47.51
Neigh | 0.49666 | 0.88338 | 1.2701 | 41.1 | 16.04
Comm | 0.079062 | 1.9768 | 3.8745 | 135.0 | 35.90
Output | 0.00032926 | 0.00041151 | 0.00049376 | 0.0 | 0.01
Modify | 0.012776 | 0.018102 | 0.023428 | 4.0 | 0.33
Other | | 0.01156 | | | 0.21
Nlocal: 2000 ave 3010 max 990 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10343 ave 12129 max 8557 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 302958 ave 519016 max 86901 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
Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.872 | 5.897 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 0.54679571 -6.2646443 0 -5.4446558 -1.8115722 4738.2137
1650 0.53806587 -6.2519009 0 -5.4450039 -1.7409152 4738.2137
1700 0.53479436 -6.2469032 0 -5.4449122 -1.7162441 4738.2137
1750 0.53714071 -6.2506513 0 -5.4451416 -1.7340205 4738.2137
1800 0.52750533 -6.2358819 0 -5.4448217 -1.687537 4738.2137
1850 0.54585346 -6.262937 0 -5.4443615 -1.7758597 4738.2137
1900 0.53011247 -6.2387653 0 -5.4437954 -1.6382086 4738.2137
1950 0.54287683 -6.2583097 0 -5.4441981 -1.7367469 4738.2137
2000 0.52771288 -6.2349676 0 -5.4435962 -1.5593804 4738.2137
Loop time of 5.80884 on 2 procs for 500 steps with 4000 atoms
Performance: 37184.695 tau/day, 86.076 timesteps/s
97.7% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.71314 | 2.5435 | 4.3738 | 114.8 | 43.79
Neigh | 0.39935 | 0.85806 | 1.3168 | 49.5 | 14.77
Comm | 0.082629 | 2.3761 | 4.6695 | 148.8 | 40.90
Output | 0.00034571 | 0.00044024 | 0.00053477 | 0.0 | 0.01
Modify | 0.011643 | 0.018227 | 0.024811 | 4.9 | 0.31
Other | | 0.01257 | | | 0.22
Nlocal: 2000 ave 3032 max 968 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10266 ave 12245 max 8287 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 303998 ave 525128 max 82868 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 607996
Ave neighs/atom = 151.999
Neighbor list builds = 51
Dangerous builds = 0
Total wall time: 0:00:21

257
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@ -1,257 +0,0 @@
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 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
Time spent = 0.000424862 secs
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 ...
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
rebalancing time: 0.00115108 seconds
iteration count = 10
group weights: fast=0.8 slow=2.5
storing weight in atom property d_WEIGHT
initial/final max load/proc = 2160 1620
initial/final imbalance factor = 1.54839 1.16129
x cuts: 0 0.300049 0.449951 0.599854 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
Per MPI rank memory allocation (min/avg/max) = 4.132 | 4.192 | 4.274 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
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 2.66424 on 4 procs for 500 steps with 4000 atoms
Performance: 81073.650 tau/day, 187.670 timesteps/s
97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.1083 | 1.3909 | 1.7318 | 24.2 | 52.21
Neigh | 0.19732 | 0.45425 | 0.7722 | 38.2 | 17.05
Comm | 0.24921 | 0.79627 | 1.3351 | 60.3 | 29.89
Output | 0.00041294 | 0.00065368 | 0.0011899 | 0.0 | 0.02
Modify | 0.0071657 | 0.010935 | 0.015748 | 3.6 | 0.41
Other | | 0.01124 | | | 0.42
Nlocal: 1000 ave 1870 max 299 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 8679.25 ave 10190 max 7374 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Neighs: 149308 ave 215125 max 81132 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 597231
Ave neighs/atom = 149.308
Neighbor list builds = 50
Dangerous builds = 0
run 500
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.387 | 4.664 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
Loop time of 3.02509 on 4 procs for 500 steps with 4000 atoms
Performance: 71402.836 tau/day, 165.284 timesteps/s
96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.6808 | 1.3385 | 1.959 | 52.5 | 44.25
Neigh | 0.13127 | 0.4678 | 0.86924 | 48.5 | 15.46
Comm | 0.19735 | 1.1921 | 2.1903 | 85.9 | 39.41
Output | 0.00045371 | 0.00090569 | 0.0013952 | 0.0 | 0.03
Modify | 0.0062041 | 0.011167 | 0.01691 | 4.5 | 0.37
Other | | 0.01462 | | | 0.48
Nlocal: 1000 ave 1935 max 262 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 8739.75 ave 10498 max 7333 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs: 150170 ave 231608 max 72161 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 600678
Ave neighs/atom = 150.169
Neighbor list builds = 53
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: 0.000575304 seconds
iteration count = 10
group weights: fast=0.8 slow=2.5
storing weight in atom property d_WEIGHT
initial/final max load/proc = 2318.1 1408.1
initial/final imbalance factor = 1.66172 1.00939
x cuts: 0 0.337054 0.454419 0.59556 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
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.393 | 4.673 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
1300 0.54134321 -6.2590728 0 -5.447261 -1.917027 4738.2137
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
1400 0.53726925 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
1450 0.54525929 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
1500 0.54223341 -6.2591056 0 -5.4459588 -1.8866983 4738.2137
Loop time of 3.07108 on 4 procs for 500 steps with 4000 atoms
Performance: 70333.514 tau/day, 162.809 timesteps/s
96.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.77463 | 1.3897 | 2.1328 | 51.3 | 45.25
Neigh | 0.13416 | 0.45546 | 0.80534 | 46.9 | 14.83
Comm | 0.17763 | 1.2036 | 2.1448 | 83.6 | 39.19
Output | 0.00039482 | 0.00067067 | 0.0013118 | 0.0 | 0.02
Modify | 0.0058403 | 0.010695 | 0.015841 | 4.5 | 0.35
Other | | 0.01099 | | | 0.36
Nlocal: 1000 ave 1955 max 199 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 8729 ave 10472 max 7399 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs: 150494 ave 251670 max 54664 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 601974
Ave neighs/atom = 150.494
Neighbor list builds = 51
Dangerous builds = 0
run 500
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.393 | 4.673 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1500 0.54223341 -6.2591056 0 -5.4459588 -1.8866983 4738.2137
1550 0.55327047 -6.2750129 0 -5.4453147 -1.9506601 4738.2137
1600 0.54419056 -6.2612631 0 -5.4451813 -1.8559469 4738.2137
1650 0.54710007 -6.2661977 0 -5.4457528 -1.8882828 4738.2137
1700 0.53665429 -6.250492 0 -5.4457118 -1.8067907 4738.2137
1750 0.54864943 -6.2681198 0 -5.4453514 -1.8662924 4738.2137
1800 0.54477002 -6.2615118 0 -5.4445611 -1.835304 4738.2137
1850 0.54143129 -6.2555621 0 -5.4436182 -1.8005839 4738.2137
1900 0.53994573 -6.254175 0 -5.4444588 -1.7770422 4738.2137
1950 0.54665379 -6.2640981 0 -5.4443224 -1.7946205 4738.2137
2000 0.54548501 -6.2623919 0 -5.4443689 -1.8063177 4738.2137
Loop time of 3.48709 on 4 procs for 500 steps with 4000 atoms
Performance: 61942.848 tau/day, 143.386 timesteps/s
96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.42099 | 1.3571 | 2.3564 | 80.4 | 38.92
Neigh | 0.083965 | 0.4942 | 0.96204 | 58.6 | 14.17
Comm | 0.25895 | 1.6131 | 2.9631 | 106.2 | 46.26
Output | 0.00042915 | 0.00068706 | 0.0012567 | 0.0 | 0.02
Modify | 0.0051193 | 0.010964 | 0.017898 | 5.5 | 0.31
Other | | 0.01109 | | | 0.32
Nlocal: 1000 ave 2036 max 127 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 8722.75 ave 10448 max 7456 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 151642 ave 269558 max 35372 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 606566
Ave neighs/atom = 151.642
Neighbor list builds = 56
Dangerous builds = 0
Total wall time: 0:00:12

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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 2d circle of particles inside a box with LJ walls
variable b index 0
variable x index 50
variable y index 20
variable d index 20
variable v index 5
variable w index 2
units lj
dimension 2
atom_style bond
boundary f f p
lattice hex 0.85
Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
region box block 0 $x 0 $y -0.5 0.5
region box block 0 50 0 $y -0.5 0.5
region box block 0 50 0 20 -0.5 0.5
create_box 1 box bond/types 1 extra/bond/per/atom 6
Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
2 by 1 by 1 MPI processor grid
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 10
create_atoms 1 region circle
Created 361 atoms
using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
create_atoms CPU = 0.001 seconds
mass 1 1.0
velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes
velocity all set 5 $w 0 sum yes
velocity all set 5 2 0 sum yes
pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5
bond_style harmonic
bond_coeff 1 10.0 1.2
# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
special_bonds lj/coul 0 1 1
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 1 1
special bond factors coul: 0 1 1
0 = max # of 1-2 neighbors
1 = max # of special neighbors
special bonds CPU = 0.000 seconds
create_bonds many all all 1 1.0 1.5
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) command create_bonds, occasional
attributes: full, newton on
pair build: full/bin
stencil: full/bin/2d
bin: standard
(2) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
Added 1014 bonds, new total = 1014
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 1 1
special bond factors coul: 0 1 1
6 = max # of 1-2 neighbors
6 = max # of special neighbors
special bonds CPU = 0.000 seconds
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
comm_style tiled
comm_modify cutoff 10.0 # because bonds stretch a long ways
fix 10 all balance 50 0.9 rcb
#compute 1 all property/atom proc
#variable p atom (c_1%10)+1
#dump 2 all custom 50 tmp.dump id v_p x y z
#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
thermo_style custom step temp epair press f_10[3] f_10
thermo 100
timestep 0.001
run 10000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 10
binsize = 1.4, bins = 42 29 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.157 | 5.167 | 5.178 Mbytes
Step Temp E_pair Press f_10[3] f_10
0 25.701528 -2.2032569 3.1039469 2 1.0193906
100 25.57187 -2.2902218 2.9990153 1.0193906 1.0027701
200 25.532511 -2.5273097 2.8286231 1.0304709 1.0027701
300 25.860246 -3.0674998 2.6725358 1.0138504 1.0027701
400 26.628011 -4.394738 2.6618897 1.0138504 1.0083102
500 27.627309 -6.2305012 2.6564278 1.0138504 1.0027701
600 28.881803 -8.2757766 2.8249236 1.0138504 1.0027701
700 29.941402 -9.9816088 2.9828232 1.0138504 1.0027701
800 31.118457 -12.199787 3.2044549 1.0249307 1.0083102
900 32.393498 -14.204491 2.9496587 1.0304709 1.0027701
1000 33.392657 -15.747519 3.1613807 1.0249307 1.0027701
1100 34.671769 -17.728904 3.019138 1.0193906 1.0083102
1200 35.632627 -19.846347 3.1061176 1.0193906 1.0083102
1300 36.77272 -21.156179 3.2353009 1.0415512 1.0027701
1400 38.241608 -22.744765 4.1163075 1.0193906 1.0027701
1500 40.072478 -25.139827 5.3032535 1.0304709 1.0027701
1600 40.665382 -25.901697 5.4330761 1.0304709 1.0027701
1700 40.957034 -26.28667 7.1881521 1.0360111 1.0027701
1800 41.536831 -27.393841 6.6814405 1.0470914 1.0027701
1900 41.952676 -28.123051 7.4683871 1.0360111 1.0027701
2000 42.201937 -28.685743 7.4624285 1.0304709 1.0027701
2100 41.509082 -27.909225 6.8666951 1.0304709 1.0083102
2200 40.794911 -27.085519 5.2599455 1.0415512 1.0027701
2300 38.74971 -25.146012 4.2936194 1.0360111 1.0083102
2400 38.418073 -24.593601 3.1418121 1.0470914 1.0027701
2500 36.932581 -23.407617 1.9397617 1.0304709 1.0027701
2600 35.979152 -23.066707 2.1676871 1.0415512 1.0027701
2700 35.848339 -22.556586 2.079815 1.0526316 1.0027701
2800 35.796197 -22.092919 2.6843042 1.0470914 1.0027701
2900 35.752758 -21.6603 2.4924275 1.0360111 1.0083102
3000 36.548479 -21.940002 2.8478206 1.0304709 1.0027701
3100 36.74473 -22.072441 3.7028736 1.0193906 1.0027701
3200 36.633543 -22.568923 3.7319143 1.0249307 1.0083102
3300 37.175051 -23.069268 3.5045201 1.0193906 1.0027701
3400 36.942892 -23.480254 3.1212991 1.0193906 1.0027701
3500 37.813564 -24.659011 3.6045332 1.0138504 1.0027701
3600 37.856787 -24.954353 4.3062815 1.0249307 1.0027701
3700 38.543481 -25.054481 4.7177629 1.0304709 1.0027701
3800 39.011196 -25.760455 4.9664492 1.0304709 1.0027701
3900 38.784228 -25.618896 4.944851 1.0304709 1.0027701
4000 39.348833 -26.615389 4.8191233 1.0304709 1.0027701
4100 39.242191 -26.754066 4.7960336 1.0249307 1.0027701
4200 38.989902 -26.741978 3.7980048 1.0415512 1.0027701
4300 38.726515 -25.916493 3.7176038 1.0304709 1.0027701
4400 38.720441 -25.549542 3.3956415 1.0470914 1.0027701
4500 38.22257 -25.122141 4.5771547 1.0304709 1.0083102
4600 38.217511 -25.390842 4.4896706 1.0360111 1.0027701
4700 39.121636 -26.227786 4.9811267 1.0415512 1.0083102
4800 39.306166 -26.700977 4.9963051 1.0249307 1.0027701
4900 38.909059 -25.799524 6.1957543 1.0692521 1.0027701
5000 38.778196 -26.491002 5.6393984 1.0526316 1.0027701
5100 38.587868 -27.253335 5.5460314 1.0415512 1.0027701
5200 38.686438 -27.40612 5.5186442 1.0249307 1.0027701
5300 37.986414 -26.049806 5.3696903 1.0304709 1.0027701
5400 37.111804 -26.019738 4.2114526 1.0415512 1.0083102
5500 36.62295 -25.592884 5.1349 1.0415512 1.0027701
5600 36.087987 -25.398454 4.4963434 1.0249307 1.0083102
5700 34.435409 -24.548062 3.5310124 1.0249307 1.0027701
5800 33.18681 -22.76355 3.2061242 1.0470914 1.0027701
5900 32.57428 -21.832024 3.2865828 1.0193906 1.0027701
6000 30.557555 -20.714816 4.2280358 1.0304709 1.0083102
6100 31.893092 -21.235479 4.5931729 1.0304709 1.0027701
6200 31.577761 -21.222778 4.1847871 1.0415512 1.0027701
6300 32.003743 -20.825156 5.6968257 1.0526316 1.0027701
6400 32.073012 -20.877815 7.3062956 1.0360111 1.0027701
6500 31.588306 -21.556202 5.7846536 1.0138504 1.0027701
6600 32.453985 -21.478064 4.8089249 1.0083102 1.0027701
6700 31.269576 -21.24005 4.0540095 1.0193906 1.0027701
6800 31.548438 -21.335039 3.767158 1.0138504 1.0027701
6900 31.249216 -20.689547 4.5435057 1.0083102 1.0027701
7000 31.72893 -20.373971 6.0204212 1.0249307 1.0027701
7100 30.888569 -19.028984 5.2458824 1.0027701 1.0027701
7200 30.747229 -19.579694 3.2582453 1.0138504 1.0083102
7300 28.339584 -19.225504 3.1235472 1.0193906 1.0027701
7400 26.754307 -18.557545 1.3860606 1.0193906 1.0083102
7500 26.559389 -17.395026 1.7206081 1.0138504 1.0083102
7600 26.227728 -16.755138 2.1148459 1.0193906 1.0027701
7700 26.361463 -15.711397 2.5458994 1.0138504 1.0027701
7800 26.081484 -16.032712 0.70050048 1.0138504 1.0027701
7900 24.660082 -15.079215 1.1999533 1.0138504 1.0027701
8000 24.448184 -14.668849 0.63886653 1.0138504 1.0083102
8100 24.198589 -15.157555 0.12256041 1.0027701 1.0027701
8200 24.764129 -14.876966 0.97060609 1.0249307 1.0083102
8300 25.33268 -14.891698 1.6089548 1.0083102 1.0027701
8400 24.992342 -14.652659 1.3317376 1.0138504 1.0027701
8500 25.115045 -14.683247 0.98361969 1.0138504 1.0027701
8600 24.954894 -14.451543 1.2228755 1.0083102 1.0027701
8700 24.51303 -14.159235 0.75345783 1.0249307 1.0083102
8800 22.697326 -13.254743 1.2913804 1.0138504 1.0027701
8900 22.868775 -13.677092 -0.048154854 1.0083102 1.0027701
9000 25.269332 -13.649225 1.0337367 1.0083102 1.0083102
9100 24.184813 -12.826606 1.1160895 1.0360111 1.0027701
9200 23.664589 -13.449013 0.031451624 1.0193906 1.0083102
9300 23.944566 -13.401803 0.20095909 1.0193906 1.0027701
9400 24.146696 -12.879011 0.89518549 1.0249307 1.0027701
9500 25.383214 -13.411768 0.95798595 1.0304709 1.0027701
9600 25.248933 -13.838658 0.45253554 1.0304709 1.0027701
9700 24.38613 -13.123006 1.5446061 1.0138504 1.0027701
9800 25.743921 -13.610838 1.2556191 1.0083102 1.0027701
9900 26.468479 -13.72971 2.3998562 1.0249307 1.0027701
10000 26.338099 -14.82183 1.5233934 1.0193906 1.0027701
Loop time of 0.372607 on 2 procs for 10000 steps with 361 atoms
Performance: 2318795.909 tau/day, 26837.916 timesteps/s, 9.688 Matom-step/s
96.0% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.13582 | 0.14029 | 0.14475 | 1.2 | 37.65
Bond | 0.035027 | 0.035038 | 0.035049 | 0.0 | 9.40
Neigh | 0.085828 | 0.08675 | 0.087673 | 0.3 | 23.28
Comm | 0.05562 | 0.05851 | 0.061399 | 1.2 | 15.70
Output | 0.0010102 | 0.0011746 | 0.0013391 | 0.5 | 0.32
Modify | 0.029008 | 0.02926 | 0.029512 | 0.1 | 7.85
Other | | 0.02159 | | | 5.79
Nlocal: 180.5 ave 181 max 180 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 166.5 ave 170 max 163 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 1628.5 ave 1652 max 1605 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 3257
Ave neighs/atom = 9.0221607
Ave special neighs/atom = 5.6177285
Neighbor list builds = 1208
Dangerous builds = 0
Total wall time: 0:00:00

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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 2d circle of particles inside a box with LJ walls
variable b index 0
variable x index 50
variable y index 20
variable d index 20
variable v index 5
variable w index 2
units lj
dimension 2
atom_style bond
boundary f f p
lattice hex 0.85
Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
region box block 0 $x 0 $y -0.5 0.5
region box block 0 50 0 $y -0.5 0.5
region box block 0 50 0 20 -0.5 0.5
create_box 1 box bond/types 1 extra/bond/per/atom 6
Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
2 by 2 by 1 MPI processor grid
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 10
create_atoms 1 region circle
Created 361 atoms
using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
create_atoms CPU = 0.001 seconds
mass 1 1.0
velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes
velocity all set 5 $w 0 sum yes
velocity all set 5 2 0 sum yes
pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5
bond_style harmonic
bond_coeff 1 10.0 1.2
# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
special_bonds lj/coul 0 1 1
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 1 1
special bond factors coul: 0 1 1
0 = max # of 1-2 neighbors
1 = max # of special neighbors
special bonds CPU = 0.000 seconds
create_bonds many all all 1 1.0 1.5
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) command create_bonds, occasional
attributes: full, newton on
pair build: full/bin
stencil: full/bin/2d
bin: standard
(2) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
Added 1014 bonds, new total = 1014
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 1 1
special bond factors coul: 0 1 1
6 = max # of 1-2 neighbors
6 = max # of special neighbors
special bonds CPU = 0.000 seconds
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
comm_style tiled
comm_modify cutoff 10.0 # because bonds stretch a long ways
fix 10 all balance 50 0.9 rcb
#compute 1 all property/atom proc
#variable p atom (c_1%10)+1
#dump 2 all custom 50 tmp.dump id v_p x y z
#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
thermo_style custom step temp epair press f_10[3] f_10
thermo 100
timestep 0.001
run 10000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 10
binsize = 1.4, bins = 42 29 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.123 | 5.142 | 5.176 Mbytes
Step Temp E_pair Press f_10[3] f_10
0 25.701528 -2.2032569 3.1039469 3.2354571 1.0526316
100 25.57187 -2.2902218 2.9990153 1.0526316 1.0193906
200 25.532511 -2.5273097 2.8286231 1.0526316 1.0083102
300 25.860246 -3.0674998 2.6725358 1.0415512 1.0083102
400 26.628011 -4.394738 2.6618897 1.0526316 1.0083102
500 27.627309 -6.2305012 2.6564278 1.0415512 1.0083102
600 28.881803 -8.2757766 2.8249236 1.0526316 1.0083102
700 29.941402 -9.9816088 2.9828232 1.0526316 1.0083102
800 31.118457 -12.199787 3.2044549 1.0304709 1.0083102
900 32.393498 -14.204491 2.9496587 1.0747922 1.0193906
1000 33.392657 -15.747519 3.1613807 1.0637119 1.0193906
1100 34.671769 -17.728904 3.019138 1.0526316 1.0193906
1200 35.632627 -19.846347 3.1061176 1.0637119 1.0193906
1300 36.77272 -21.156179 3.2353009 1.0415512 1.0193906
1400 38.241608 -22.744765 4.1163075 1.0637119 1.0083102
1500 40.072478 -25.139827 5.3032535 1.0415512 1.0193906
1600 40.665382 -25.901697 5.4330761 1.0858726 1.0083102
1700 40.957034 -26.28667 7.1881521 1.1080332 1.0083102
1800 41.536831 -27.393841 6.6814405 1.0969529 1.0193906
1900 41.952676 -28.123051 7.4683871 1.0858726 1.0193906
2000 42.201937 -28.685743 7.4624284 1.0747922 1.0083102
2100 41.509082 -27.909225 6.8666955 1.0969529 1.0083102
2200 40.794912 -27.085519 5.259945 1.0415512 1.0083102
2300 38.749709 -25.14601 4.2936222 1.0526316 1.0083102
2400 38.418065 -24.593596 3.1418049 1.1191136 1.0083102
2500 36.932588 -23.407613 1.9397982 1.0637119 1.0083102
2600 35.979181 -23.066748 2.1678902 1.0637119 1.0193906
2700 35.84858 -22.55645 2.0798013 1.0858726 1.0193906
2800 35.795795 -22.092149 2.6849882 1.0637119 1.0193906
2900 35.754958 -21.662138 2.4892921 1.0526316 1.0083102
3000 36.548644 -21.943203 2.8497192 1.0747922 1.0083102
3100 36.755531 -22.081384 3.6960187 1.0858726 1.0193906
3200 36.606921 -22.538438 3.7047874 1.0415512 1.0193906
3300 37.185396 -23.077004 3.4202006 1.0858726 1.0083102
3400 37.136687 -23.617745 2.9763794 1.0858726 1.0083102
3500 37.908279 -24.364631 3.5155218 1.0304709 1.0083102
3600 38.459203 -25.01024 4.3313693 1.0747922 1.0083102
3700 39.108683 -25.636756 4.4707992 1.0415512 1.0083102
3800 38.67059 -25.126486 5.3753987 1.0747922 1.0083102
3900 38.395639 -25.140269 5.1661495 1.0858726 1.0193906
4000 38.552057 -24.871721 5.0206769 1.0747922 1.0083102
4100 39.065683 -25.344035 4.4042913 1.0858726 1.0083102
4200 37.714294 -24.728278 5.1978439 1.0304709 1.0083102
4300 38.785555 -25.380643 3.7033369 1.0304709 1.0193906
4400 38.341445 -25.13442 3.4298833 1.1191136 1.0193906
4500 37.720522 -24.702087 3.4450752 1.0637119 1.0083102
4600 37.509806 -24.477444 3.6155741 1.0858726 1.0083102
4700 37.319957 -23.722654 4.7111338 1.0526316 1.0193906
4800 38.233154 -24.653472 4.25263 1.0637119 1.0083102
4900 37.309164 -24.21353 4.8513758 1.0637119 1.0193906
5000 37.559292 -24.720651 5.409312 1.0415512 1.0193906
5100 37.449783 -25.21538 6.0099692 1.0747922 1.0083102
5200 38.187982 -25.16709 6.1425844 1.0415512 1.0083102
5300 36.91668 -24.616017 4.7873357 1.0304709 1.0083102
5400 35.103465 -23.85158 5.1950262 1.0304709 1.0193906
5500 35.299351 -23.946174 4.8038223 1.0526316 1.0083102
5600 35.713482 -24.962908 3.5111314 1.0193906 1.0193906
5700 33.740794 -23.77699 4.5783011 1.0304709 1.0193906
5800 33.791635 -23.536627 3.1317306 1.0415512 1.0193906
5900 34.039769 -23.068008 4.0189755 1.0415512 1.0083102
6000 32.809103 -22.085195 4.0827943 1.0637119 1.0193906
6100 32.522642 -21.979287 4.1437901 1.0637119 1.0083102
6200 32.347924 -21.661359 4.1436759 1.0526316 1.0193906
6300 32.099974 -21.114688 5.5745084 1.0193906 1.0193906
6400 33.767704 -23.489786 4.1038662 1.0526316 1.0193906
6500 32.283906 -22.076822 7.2664805 1.0526316 1.0083102
6600 33.25146 -23.191973 6.01093 1.0526316 1.0083102
6700 31.7665 -22.1476 6.4256074 1.0747922 1.0193906
6800 30.775727 -21.513059 5.1709188 1.0304709 1.0083102
6900 30.964501 -21.153634 5.1077701 1.0193906 1.0193906
7000 31.292268 -20.800916 3.6047789 1.0193906 1.0193906
7100 31.460811 -20.280043 3.2369395 1.0193906 1.0083102
7200 30.871387 -19.340893 2.9615798 1.0193906 1.0083102
7300 28.983475 -18.709174 3.1686601 1.0304709 1.0083102
7400 28.032829 -18.200801 1.8738157 1.0304709 1.0193906
7500 28.088176 -17.117863 3.5604961 1.0304709 1.0083102
7600 27.456327 -17.011025 1.7822114 1.0526316 1.0304709
7700 26.483887 -16.024179 1.258431 1.0415512 1.0193906
7800 26.023393 -15.532176 1.3663841 1.0304709 1.0083102
7900 26.154386 -14.738286 1.5214339 1.0415512 1.0193906
8000 25.755121 -14.487715 1.0185064 1.0415512 1.0304709
8100 25.468927 -14.273205 1.3553057 1.0526316 1.0304709
8200 25.74216 -14.606852 0.13693979 1.0193906 1.0083102
8300 24.457219 -14.529941 -0.0032579349 1.0304709 1.0193906
8400 24.054076 -13.704387 0.80714443 1.0193906 1.0193906
8500 23.742098 -13.699968 0.41096573 1.0304709 1.0193906
8600 24.060806 -13.289555 0.22489663 1.0193906 1.0083102
8700 23.831533 -13.025052 -0.090244538 1.0304709 1.0193906
8800 23.823082 -13.407662 -0.28029605 1.0304709 1.0083102
8900 23.982182 -12.862338 0.50556065 1.0193906 1.0193906
9000 24.876045 -13.400416 1.1475671 1.0415512 1.0193906
9100 25.018155 -13.625286 0.74749825 1.0304709 1.0083102
9200 25.671195 -13.850993 0.88340554 1.0526316 1.0083102
9300 26.076502 -13.935292 1.2705214 1.0526316 1.0083102
9400 25.847786 -13.626034 1.5676611 1.0415512 1.0193906
9500 25.963986 -14.23672 1.4791684 1.0304709 1.0083102
9600 26.58066 -14.74703 1.3431841 1.0526316 1.0083102
9700 27.401448 -14.568412 2.4488742 1.0747922 1.0083102
9800 27.927894 -15.254362 2.8516414 1.0415512 1.0083102
9900 28.204891 -15.219892 3.0631109 1.0415512 1.0083102
10000 27.30902 -14.939134 2.8235246 1.0304709 1.0083102
Loop time of 0.317224 on 4 procs for 10000 steps with 361 atoms
Performance: 2723630.892 tau/day, 31523.506 timesteps/s, 11.380 Matom-step/s
89.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.066318 | 0.073612 | 0.081352 | 2.6 | 23.21
Bond | 0.01886 | 0.020483 | 0.022893 | 1.1 | 6.46
Neigh | 0.051128 | 0.052747 | 0.054345 | 0.5 | 16.63
Comm | 0.093881 | 0.11329 | 0.13156 | 4.2 | 35.71
Output | 0.0011573 | 0.0013205 | 0.0016444 | 0.5 | 0.42
Modify | 0.025957 | 0.026647 | 0.027249 | 0.3 | 8.40
Other | | 0.02913 | | | 9.18
Nlocal: 90.25 ave 91 max 89 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Nghost: 260.75 ave 265 max 256 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Neighs: 889.5 ave 1035 max 794 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Total # of neighbors = 3558
Ave neighs/atom = 9.8559557
Ave special neighs/atom = 5.6177285
Neighbor list builds = 1192
Dangerous builds = 0
Total wall time: 0:00:00

550
examples/balance/log.3Nov23.balance.bond.slow.g++.2 Normal file
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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 2d circle of particles inside a box with LJ walls
variable b index 0
variable x index 50
variable y index 20
variable d index 20
# careful not to slam into wall too hard
variable v index 0.3
variable w index 0.08
units lj
dimension 2
atom_style bond
boundary f f p
lattice hex 0.85
Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
region box block 0 $x 0 $y -0.5 0.5
region box block 0 50 0 $y -0.5 0.5
region box block 0 50 0 20 -0.5 0.5
create_box 1 box bond/types 1 extra/bond/per/atom 6
Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
2 by 1 by 1 MPI processor grid
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 10
create_atoms 1 region circle
Created 361 atoms
using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
create_atoms CPU = 0.001 seconds
mass 1 1.0
velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes
velocity all set 0.3 $w 0 sum yes
velocity all set 0.3 0.08 0 sum yes
pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5
bond_style harmonic
bond_coeff 1 10.0 1.2
create_bonds many all all 1 1.0 1.5
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) command create_bonds, occasional
attributes: full, newton on
pair build: full/bin
stencil: full/bin/2d
bin: standard
(2) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
Added 1014 bonds, new total = 1014
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
6 = max # of 1-2 neighbors
30 = max # of 1-3 neighbors
180 = max # of 1-4 neighbors
36 = max # of special neighbors
special bonds CPU = 0.002 seconds
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
comm_style tiled
fix 10 all balance 50 0.9 rcb
#compute 1 all property/atom proc
#variable p atom (c_1%10)+1
#dump 2 all custom 50 tmp.dump id v_p x y z
#dump 3 all image 200 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
thermo_style custom step temp epair press f_10[3] f_10
thermo 100
timestep 0.001
run 40000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.08 | 7.108 | 7.137 Mbytes
Step Temp E_pair Press f_10[3] f_10
0 0.57437856 0 0.26099453 2 1.0193906
100 0.36302846 0 0.17339851 1.0027701 1.0027701
200 0.19645077 0 0.087800915 1.0027701 1.0027701
300 0.32061117 0 0.11295723 1.0027701 1.0027701
400 0.32854136 0 0.11325585 1.0027701 1.0027701
500 0.29754179 0 0.10150632 1.0083102 1.0027701
600 0.37384867 0 0.11949784 1.0027701 1.0027701
700 0.33202319 0 0.092871339 1.0027701 1.0083102
800 0.28340637 0 0.065861565 1.0027701 1.0027701
900 0.36250157 0 0.085896287 1.0083102 1.0027701
1000 0.35402718 0 0.07519914 1.0027701 1.0083102
1100 0.31576357 0 0.050253636 1.0083102 1.0027701
1200 0.35727572 0 0.05153538 1.0027701 1.0027701
1300 0.34322607 0 0.036115722 1.0027701 1.0027701
1400 0.34007557 0 0.025378602 1.0027701 1.0083102
1500 0.39242551 0 0.033002212 1.0027701 1.0027701
1600 0.35679049 0 0.010101576 1.0027701 1.0027701
1700 0.31293001 0 -0.013791036 1.0027701 1.0027701
1800 0.34767962 0 -0.0065490806 1.0027701 1.0027701
1900 0.34721592 0 -0.010055082 1.0027701 1.0083102
2000 0.34074949 0 -0.020822697 1.0027701 1.0027701
2100 0.37195615 0 -0.024943134 1.0027701 1.0027701
2200 0.35367164 0 -0.047369336 1.0027701 1.0027701
2300 0.32088735 0 -0.069724381 1.0027701 1.0027701
2400 0.34291945 0 -0.065470223 1.0027701 1.0027701
2500 0.35204641 0 -0.062631879 1.0027701 1.0027701
2600 0.32762755 0 -0.075128824 1.0027701 1.0083102
2700 0.32042617 0 -0.086259498 1.0083102 1.0027701
2800 0.32747171 0 -0.094775765 1.0027701 1.0027701
2900 0.33544664 0 -0.10376048 1.0027701 1.0027701
3000 0.34015845 0 -0.1112134 1.0083102 1.0027701
3100 0.34425802 0 -0.11413914 1.0027701 1.0083102
3200 0.34158654 0 -0.1164643 1.0027701 1.0027701
3300 0.32525955 0 -0.12206636 1.0027701 1.0083102
3400 0.32183965 0 -0.12186353 1.0083102 1.0027701
3500 0.3323435 0 -0.11597815 1.0027701 1.0027701
3600 0.34124638 0 -0.11177335 1.0083102 1.0083102
3700 0.3404339 0 -0.11235575 1.0027701 1.0027701
3800 0.32736123 0 -0.11610108 1.0027701 1.0027701
3900 0.32897993 0 -0.11138151 1.0027701 1.0027701
4000 0.35111095 0 -0.096171644 1.0083102 1.0027701
4100 0.34682622 0 -0.087507472 1.0027701 1.0027701
4200 0.3307829 0 -0.079759555 1.0027701 1.0027701
4300 0.35057085 0 -0.055194355 1.0027701 1.0027701
4400 0.36389071 0 -0.02963313 1.0027701 1.0083102
4500 0.35694456 0 -0.013842583 1.0027701 1.0027701
4600 0.3472078 0 -0.0048118723 1.0083102 1.0027701
4700 0.31734514 0 -0.0032417081 1.0027701 1.0027701
4800 0.32419237 0 0.01409306 1.0027701 1.0027701
4900 0.36939799 0 0.045351789 1.0027701 1.0083102
5000 0.36998276 0 0.056830437 1.0027701 1.0027701
5100 0.33969031 0 0.051833536 1.0027701 1.0027701
5200 0.33910288 0 0.055544085 1.0027701 1.0027701
5300 0.34641009 0 0.0651487 1.0027701 1.0027701
5400 0.34469325 0 0.074538093 1.0027701 1.0027701
5500 0.34582041 0 0.084940845 1.0027701 1.0027701
5600 0.33471774 0 0.090102411 1.0027701 1.0083102
5700 0.32667873 0 0.09528948 1.0083102 1.0027701
5800 0.33762496 0 0.10545364 1.0027701 1.0027701
5900 0.33285742 0 0.10816506 1.0027701 1.0027701
6000 0.31920877 0 0.10547467 1.0027701 1.0027701
6100 0.31933081 0 0.10610684 1.0027701 1.0027701
6200 0.3152523 0 0.10651599 1.0083102 1.0083102
6300 0.32548074 0 0.11405234 1.0027701 1.0027701
6400 0.33851595 0 0.12389967 1.0027701 1.0027701
6500 0.32957825 0 0.12493331 1.0027701 1.0027701
6600 0.32319786 0 0.12404318 1.0027701 1.0027701
6700 0.3223738 0 0.12418108 1.0083102 1.0027701
6800 0.32390959 0 0.12576314 1.0027701 1.0027701
6900 0.34414413 0 0.1318456 1.0027701 1.0027701
7000 0.34508922 0 0.12669741 1.0027701 1.0083102
7100 0.31655025 0 0.10869109 1.0027701 1.0027701
7200 0.31997193 0 0.10305508 1.0027701 1.0027701
7300 0.33199085 0 0.10377052 1.0027701 1.0027701
7400 0.32146221 0 0.097589803 1.0027701 1.0027701
7500 0.33416843 0 0.096202638 1.0027701 1.0027701
7600 0.35297124 0 0.092441999 1.0027701 1.0027701
7700 0.34494663 0 0.075206332 1.0027701 1.0027701
7800 0.34010702 0 0.056336074 1.0083102 1.0027701
7900 0.343424 0 0.040946914 1.0027701 1.0027701
8000 0.33772245 0 0.025817271 1.0027701 1.0027701
8100 0.34463909 0 0.017237548 1.0083102 1.0083102
8200 0.36052034 0 0.010393623 1.0027701 1.0027701
8300 0.36083091 0 -0.0053933186 1.0027701 1.0027701
8400 0.35378067 0 -0.02600248 1.0027701 1.0027701
8500 0.35133887 0 -0.044211483 1.0027701 1.0027701
8600 0.34559937 0 -0.060861345 1.0027701 1.0027701
8700 0.33724119 0 -0.075776058 1.0027701 1.0027701
8800 0.33337192 0 -0.087098937 1.0027701 1.0027701
8900 0.33533081 0 -0.094631485 1.0027701 1.0083102
9000 0.34994303 0 -0.096758052 1.0083102 1.0083102
9100 0.34448227 0 -0.10330192 1.0083102 1.0083102
9200 0.32675792 0 -0.11000278 1.0083102 1.0083102
9300 0.33814013 0 -0.10358181 1.0027701 1.0027701
9400 0.34457419 0 -0.096896951 1.0027701 1.0027701
9500 0.33834959 0 -0.09547729 1.0027701 1.0027701
9600 0.33204582 0 -0.097694622 1.0027701 1.0027701
9700 0.31152805 0 -0.10637377 1.0083102 1.0027701
9800 0.31637311 0 -0.1053323 1.0027701 1.0027701
9900 0.33416162 0 -0.097857158 1.0027701 1.0083102
10000 0.33731767 0 -0.094656227 1.0027701 1.0027701
10100 0.34565093 0 -0.090199556 1.0083102 1.0083102
10200 0.34549074 0 -0.088914471 1.0083102 1.0027701
10300 0.33545625 0 -0.09066219 1.0027701 1.0083102
10400 0.33649703 0 -0.086437886 1.0027701 1.0027701
10500 0.34549848 0 -0.0767365 1.0027701 1.0027701
10600 0.34222917 0 -0.069368792 1.0027701 1.0027701
10700 0.34262469 0 -0.060550996 1.0027701 1.0027701
10800 0.34859129 0 -0.050692625 1.0027701 1.0027701
10900 0.34850448 0 -0.043627505 1.0027701 1.0027701
11000 0.34887257 0 -0.036859125 1.0027701 1.0083102
11100 0.34171718 0 -0.032690742 1.0083102 1.0027701
11200 0.329808 0 -0.02793377 1.0027701 1.0027701
11300 0.34490203 0 -0.010278222 1.0027701 1.0027701
11400 0.36226391 0 0.010141624 1.0027701 1.0083102
11500 0.35392138 0 0.021188939 1.0027701 1.0027701
11600 0.34378732 0 0.031423313 1.0083102 1.0083102
11700 0.33606385 0 0.043944374 1.0083102 1.0027701
11800 0.33212482 0 0.058629338 1.0027701 1.0027701
11900 0.34547313 0 0.078112959 1.0027701 1.0083102
12000 0.34840957 0 0.092356502 1.0083102 1.0027701
12100 0.34146853 0 0.10236492 1.0027701 1.0027701
12200 0.34591494 0 0.11620659 1.0027701 1.0027701
12300 0.33290894 0 0.12437245 1.0027701 1.0027701
12400 0.32423652 0 0.13191976 1.0083102 1.0083102
12500 0.33031748 0 0.13999363 1.0083102 1.0083102
12600 0.31927087 0 0.13776242 1.0083102 1.0027701
12700 0.30865965 0 0.13340787 1.0027701 1.0027701
12800 0.32542691 0 0.13690449 1.0027701 1.0083102
12900 0.32453244 0 0.13376127 1.0027701 1.0027701
13000 0.30974678 0 0.12749869 1.0027701 1.0027701
13100 0.32402285 0 0.13240572 1.0027701 1.0083102
13200 0.32896987 0 0.13257567 1.0083102 1.0027701
13300 0.32939197 0 0.12690791 1.0027701 1.0027701
13400 0.33966453 0 0.12036916 1.0027701 1.0027701
13500 0.33012942 0 0.10496127 1.0027701 1.0027701
13600 0.32363377 0 0.091763332 1.0083102 1.0083102
13700 0.33427955 0 0.087928243 1.0027701 1.0027701
13800 0.33457885 0 0.08191828 1.0027701 1.0027701
13900 0.33819924 0 0.074487337 1.0027701 1.0027701
14000 0.34611002 0 0.066256529 1.0083102 1.0027701
14100 0.33224254 0 0.052608223 1.0027701 1.0027701
14200 0.33796934 0 0.049677792 1.0027701 1.0027701
14300 0.36216731 0 0.055173039 1.0027701 1.0083102
14400 0.35140789 0 0.047322221 1.0027701 1.0027701
14500 0.34425046 0 0.036527245 1.0027701 1.0083102
14600 0.3604575 0 0.0294772 1.0083102 1.0083102
14700 0.3433878 0 0.0096774422 1.0083102 1.0083102
14800 0.3287069 0 -0.0079768782 1.0027701 1.0027701
14900 0.34978607 0 -0.01178453 1.0027701 1.0027701
15000 0.34749548 0 -0.023685074 1.0027701 1.0027701
15100 0.33474304 0 -0.040569945 1.0027701 1.0027701
15200 0.35036594 0 -0.048341599 1.0027701 1.0027701
15300 0.35686042 0 -0.058664905 1.0027701 1.0027701
15400 0.34041567 0 -0.074858327 1.0027701 1.0027701
15500 0.33397773 0 -0.083782088 1.0027701 1.0027701
15600 0.3420119 0 -0.084635487 1.0083102 1.0027701
15700 0.345487 0 -0.088137628 1.0027701 1.0027701
15800 0.33494392 0 -0.10083064 1.0027701 1.0027701
15900 0.32675175 0 -0.11620387 1.0027701 1.0027701
16000 0.33011636 0 -0.12713401 1.0027701 1.0027701
16100 0.32443118 0 -0.13685913 1.0027701 1.0027701
16200 0.31608392 0 -0.14164152 1.0027701 1.0083102
16300 0.33293965 0 -0.13335387 1.0027701 1.0027701
16400 0.34462807 0 -0.12471686 1.0027701 1.0027701
16500 0.33528082 0 -0.12211554 1.0027701 1.0027701
16600 0.34250121 0 -0.11228169 1.0027701 1.0027701
16700 0.35342336 0 -0.099226948 1.0027701 1.0027701
16800 0.33730938 0 -0.093581966 1.0027701 1.0027701
16900 0.3275761 0 -0.085163356 1.0027701 1.0027701
17000 0.33624873 0 -0.070896594 1.0083102 1.0027701
17100 0.34339177 0 -0.057731935 1.0027701 1.0027701
17200 0.34874414 0 -0.046575228 1.0027701 1.0027701
17300 0.33950911 0 -0.041862179 1.0027701 1.0027701
17400 0.33100286 0 -0.036618199 1.0027701 1.0027701
17500 0.34238095 0 -0.021681436 1.0027701 1.0027701
17600 0.35476614 0 -0.0032568304 1.0027701 1.0027701
17700 0.35452053 0 0.011863966 1.0027701 1.0027701
17800 0.35423934 0 0.024753043 1.0083102 1.0027701
17900 0.35001044 0 0.031647802 1.0083102 1.0083102
18000 0.32867773 0 0.030261102 1.0027701 1.0027701
18100 0.32730114 0 0.037627319 1.0027701 1.0027701
18200 0.35786038 0 0.057653258 1.0027701 1.0027701
18300 0.35598175 0 0.065533711 1.0027701 1.0027701
18400 0.33913202 0 0.066186406 1.0027701 1.0027701
18500 0.34449656 0 0.074575322 1.0027701 1.0027701
18600 0.34792041 0 0.083818651 1.0027701 1.0027701
18700 0.33910599 0 0.089751723 1.0027701 1.0027701
18800 0.33627789 0 0.097491916 1.0027701 1.0083102
18900 0.32937699 0 0.10350872 1.0083102 1.0027701
19000 0.30908702 0 0.10610099 1.0027701 1.0027701
19100 0.31033435 0 0.1168178 1.0027701 1.0027701
19200 0.32011336 0 0.12898885 1.0027701 1.0027701
19300 0.31851339 0 0.13398981 1.0027701 1.0027701
19400 0.33289985 0 0.1401039 1.0027701 1.0027701
19500 0.3387096 0 0.13971063 1.0027701 1.0027701
19600 0.31475734 0 0.12963499 1.0027701 1.0083102
19700 0.31971554 0 0.13189606 1.0083102 1.0083102
19800 0.33096999 0 0.13636987 1.0083102 1.0027701
19900 0.31601688 0 0.12889803 1.0027701 1.0027701
20000 0.32916469 0 0.12683491 1.0027701 1.0027701
20100 0.34355734 0 0.12251501 1.0027701 1.0027701
20200 0.33029721 0 0.10833335 1.0083102 1.0027701
20300 0.34079176 0 0.10305862 1.0027701 1.0027701
20400 0.35196716 0 0.098386494 1.0027701 1.0027701
20500 0.32687648 0 0.081202778 1.0083102 1.0027701
20600 0.33371658 0 0.074287923 1.0027701 1.0083102
20700 0.36625228 0 0.073768436 1.0083102 1.0027701
20800 0.35824217 0 0.054876358 1.0027701 1.0027701
20900 0.34861601 0 0.031603534 1.0027701 1.0027701
21000 0.35396698 0 0.013464537 1.0027701 1.0027701
21100 0.33592449 0 -0.0096173026 1.0027701 1.0027701
21200 0.327063 0 -0.025970252 1.0027701 1.0027701
21300 0.34418745 0 -0.030446162 1.0027701 1.0027701
21400 0.34181459 0 -0.039942616 1.0027701 1.0027701
21500 0.3315724 0 -0.05089285 1.0027701 1.0027701
21600 0.35674681 0 -0.047926263 1.0083102 1.0083102
21700 0.37320044 0 -0.047190592 1.0027701 1.0027701
21800 0.34626293 0 -0.063211549 1.0083102 1.0027701
21900 0.32941853 0 -0.078034339 1.0083102 1.0027701
22000 0.34102577 0 -0.083179211 1.0027701 1.0027701
22100 0.33614888 0 -0.091647522 1.0083102 1.0083102
22200 0.3339762 0 -0.09744915 1.0083102 1.0027701
22300 0.33867021 0 -0.10026932 1.0027701 1.0027701
22400 0.31974078 0 -0.10896583 1.0027701 1.0027701
22500 0.3261442 0 -0.10644809 1.0027701 1.0027701
22600 0.35128159 0 -0.097711062 1.0027701 1.0027701
22700 0.33133845 0 -0.10656571 1.0027701 1.0027701
22800 0.31730555 0 -0.11420891 1.0027701 1.0027701
22900 0.34720941 0 -0.10586647 1.0083102 1.0027701
23000 0.34418922 0 -0.10745826 1.0027701 1.0027701
23100 0.32342851 0 -0.11384766 1.0027701 1.0027701
23200 0.3408144 0 -0.10631064 1.0027701 1.0027701
23300 0.33006722 0 -0.1070084 1.0027701 1.0027701
23400 0.31578528 0 -0.10711608 1.0027701 1.0027701
23500 0.34908788 0 -0.088441889 1.0027701 1.0027701
23600 0.35801835 0 -0.075953983 1.0027701 1.0027701
23700 0.33573037 0 -0.072357745 1.0027701 1.0083102
23800 0.34435835 0 -0.055470682 1.0083102 1.0027701
23900 0.35307683 0 -0.036076205 1.0027701 1.0027701
24000 0.35184599 0 -0.020939815 1.0027701 1.0027701
24100 0.35687079 0 -0.0063601457 1.0027701 1.0027701
24200 0.33612385 0 -0.0014613923 1.0027701 1.0027701
24300 0.32234106 0 0.006750452 1.0027701 1.0027701
24400 0.34852008 0 0.029170079 1.0027701 1.0027701
24500 0.35224811 0 0.043783151 1.0027701 1.0027701
24600 0.34160459 0 0.05294313 1.0027701 1.0027701
24700 0.35616752 0 0.069291509 1.0027701 1.0027701
24800 0.34984726 0 0.076650029 1.0027701 1.0027701
24900 0.33337969 0 0.080083735 1.0027701 1.0027701
25000 0.34846751 0 0.095559187 1.0027701 1.0027701
25100 0.34495541 0 0.10558042 1.0027701 1.0083102
25200 0.32630088 0 0.10897783 1.0083102 1.0027701
25300 0.33651146 0 0.11888202 1.0027701 1.0027701
25400 0.32194445 0 0.11826793 1.0027701 1.0027701
25500 0.30295352 0 0.11641357 1.0027701 1.0027701
25600 0.33485387 0 0.13204258 1.0027701 1.0027701
25700 0.34407287 0 0.13738986 1.0027701 1.0027701
25800 0.32421817 0 0.12822703 1.0083102 1.0083102
25900 0.32463356 0 0.12403448 1.0027701 1.0027701
26000 0.32431468 0 0.12087994 1.0027701 1.0083102
26100 0.31886825 0 0.11741621 1.0083102 1.0027701
26200 0.32607823 0 0.1180517 1.0083102 1.0027701
26300 0.32511255 0 0.11479741 1.0027701 1.0083102
26400 0.32336124 0 0.11055002 1.0027701 1.0027701
26500 0.33026321 0 0.10934888 1.0027701 1.0027701
26600 0.32604491 0 0.10480442 1.0027701 1.0027701
26700 0.33764955 0 0.10458959 1.0027701 1.0027701
26800 0.35202544 0 0.10295075 1.0027701 1.0027701
26900 0.33382028 0 0.088148483 1.0027701 1.0027701
27000 0.33252808 0 0.078275659 1.0027701 1.0027701
27100 0.35433636 0 0.076729989 1.0083102 1.0027701
27200 0.34824881 0 0.065720375 1.0083102 1.0027701
27300 0.33525644 0 0.051611147 1.0027701 1.0027701
27400 0.34685762 0 0.045597284 1.0027701 1.0027701
27500 0.35181712 0 0.037076034 1.0027701 1.0027701
27600 0.34541685 0 0.022287411 1.0027701 1.0027701
27700 0.34559823 0 0.0056480168 1.0027701 1.0083102
27800 0.33646375 0 -0.015571541 1.0027701 1.0027701
27900 0.33681932 0 -0.031777883 1.0083102 1.0027701
28000 0.35093514 0 -0.041519343 1.0027701 1.0027701
28100 0.34345697 0 -0.057623438 1.0027701 1.0027701
28200 0.33655073 0 -0.072228985 1.0027701 1.0027701
28300 0.34428448 0 -0.080015243 1.0027701 1.0027701
28400 0.34089922 0 -0.089955339 1.0027701 1.0027701
28500 0.34522966 0 -0.096529413 1.0083102 1.0027701
28600 0.34713819 0 -0.10221712 1.0083102 1.0083102
28700 0.33692049 0 -0.10868625 1.0027701 1.0027701
28800 0.34522852 0 -0.10679446 1.0027701 1.0083102
28900 0.33956477 0 -0.1105454 1.0083102 1.0027701
29000 0.30989301 0 -0.12332622 1.0083102 1.0083102
29100 0.32373738 0 -0.11985261 1.0027701 1.0027701
29200 0.35156812 0 -0.10956099 1.0027701 1.0027701
29300 0.33938829 0 -0.11259535 1.0027701 1.0027701
29400 0.32401178 0 -0.11664978 1.0083102 1.0083102
29500 0.32320492 0 -0.11336533 1.0027701 1.0027701
29600 0.32928877 0 -0.10404547 1.0027701 1.0027701
29700 0.3436911 0 -0.089845529 1.0027701 1.0027701
29800 0.34194019 0 -0.081660797 1.0027701 1.0027701
29900 0.32909826 0 -0.07807778 1.0027701 1.0083102
30000 0.34092826 0 -0.06626489 1.0027701 1.0027701
30100 0.34763086 0 -0.055589635 1.0027701 1.0027701
30200 0.34479984 0 -0.047402672 1.0083102 1.0083102
30300 0.34783224 0 -0.036371931 1.0083102 1.0027701
30400 0.34525176 0 -0.027246663 1.0027701 1.0027701
30500 0.35266364 0 -0.016275033 1.0027701 1.0027701
30600 0.35792479 0 -0.007158119 1.0083102 1.0083102
30700 0.33607567 0 -0.0064391529 1.0027701 1.0027701
30800 0.34311607 0 0.005382948 1.0083102 1.0027701
30900 0.37218574 0 0.025004945 1.0027701 1.0027701
31000 0.35196541 0 0.027902483 1.0027701 1.0027701
31100 0.33533693 0 0.032349025 1.0083102 1.0083102
31200 0.34382193 0 0.046631454 1.0083102 1.0027701
31300 0.32886237 0 0.05405956 1.0027701 1.0027701
31400 0.32738754 0 0.066295734 1.0027701 1.0027701
31500 0.35367575 0 0.087140904 1.0027701 1.0027701
31600 0.33756811 0 0.092135887 1.0027701 1.0027701
31700 0.31701631 0 0.094576339 1.0027701 1.0027701
31800 0.34217612 0 0.11195071 1.0027701 1.0027701
31900 0.33725187 0 0.11924087 1.0027701 1.0083102
32000 0.30966055 0 0.1199329 1.0027701 1.0027701
32100 0.32771084 0 0.13627552 1.0027701 1.0027701
32200 0.3400914 0 0.14816015 1.0027701 1.0027701
32300 0.32210513 0 0.14569378 1.0027701 1.0027701
32400 0.32096229 0 0.14515284 1.0027701 1.0083102
32500 0.31781969 0 0.14124479 1.0083102 1.0083102
32600 0.3146986 0 0.13616644 1.0083102 1.0083102
32700 0.33526021 0 0.13913538 1.0027701 1.0027701
32800 0.33561156 0 0.13481353 1.0027701 1.0027701
32900 0.31418235 0 0.12161202 1.0027701 1.0027701
33000 0.31952054 0 0.11558871 1.0083102 1.0083102
33100 0.33437451 0 0.11011602 1.0083102 1.0083102
33200 0.33381704 0 0.096535424 1.0027701 1.0027701
33300 0.33786259 0 0.08382113 1.0027701 1.0027701
33400 0.34590937 0 0.073879824 1.0027701 1.0027701
33500 0.33844204 0 0.060854835 1.0083102 1.0083102
33600 0.33845544 0 0.052237152 1.0027701 1.0027701
33700 0.35419837 0 0.048922784 1.0027701 1.0027701
33800 0.3485977 0 0.036886422 1.0027701 1.0083102
33900 0.33816081 0 0.021599335 1.0083102 1.0083102
34000 0.34241389 0 0.010436074 1.0083102 1.0027701
34100 0.33934235 0 -0.002581075 1.0027701 1.0083102
34200 0.34579204 0 -0.011373729 1.0027701 1.0027701
34300 0.35778336 0 -0.018118327 1.0083102 1.0083102
34400 0.35522938 0 -0.030427967 1.0027701 1.0027701
34500 0.34820709 0 -0.042562699 1.0027701 1.0027701
34600 0.35026547 0 -0.047488326 1.0027701 1.0027701
34700 0.35221351 0 -0.050832178 1.0027701 1.0027701
34800 0.33043515 0 -0.062718859 1.0027701 1.0027701
34900 0.32750488 0 -0.068765033 1.0027701 1.0027701
35000 0.35323787 0 -0.067326627 1.0027701 1.0027701
35100 0.34732304 0 -0.080326407 1.0083102 1.0027701
35200 0.3248439 0 -0.099312427 1.0027701 1.0027701
35300 0.32854244 0 -0.10509437 1.0027701 1.0027701
35400 0.33511384 0 -0.10605662 1.0027701 1.0027701
35500 0.33532722 0 -0.10993967 1.0027701 1.0027701
35600 0.33523312 0 -0.11653983 1.0027701 1.0083102
35700 0.32405906 0 -0.12564005 1.0083102 1.0083102
35800 0.32914902 0 -0.12476137 1.0083102 1.0027701
35900 0.34093492 0 -0.11716996 1.0027701 1.0027701
36000 0.33557882 0 -0.11216382 1.0027701 1.0027701
36100 0.3342841 0 -0.10445781 1.0027701 1.0027701
36200 0.33557348 0 -0.0983036 1.0027701 1.0027701
36300 0.33052024 0 -0.097594107 1.0027701 1.0027701
36400 0.34570912 0 -0.089010349 1.0083102 1.0083102
36500 0.35735704 0 -0.078483059 1.0083102 1.0027701
36600 0.33199022 0 -0.079452064 1.0083102 1.0083102
36700 0.3191692 0 -0.074378584 1.0083102 1.0027701
36800 0.34473865 0 -0.052467819 1.0027701 1.0027701
36900 0.35012922 0 -0.034841373 1.0027701 1.0027701
37000 0.34543508 0 -0.019956141 1.0083102 1.0083102
37100 0.36637971 0 0.0034123108 1.0027701 1.0027701
37200 0.36008557 0 0.016667331 1.0083102 1.0083102
37300 0.34027931 0 0.024177377 1.0083102 1.0027701
37400 0.35097853 0 0.041160628 1.0027701 1.0027701
37500 0.35024671 0 0.052433671 1.0027701 1.0027701
37600 0.33483801 0 0.05655083 1.0027701 1.0027701
37700 0.3402098 0 0.067222448 1.0083102 1.0083102
37800 0.33859985 0 0.075720813 1.0083102 1.0083102
37900 0.32323549 0 0.079678841 1.0083102 1.0027701
38000 0.33701532 0 0.092666162 1.0027701 1.0027701
38100 0.3424632 0 0.10094611 1.0027701 1.0027701
38200 0.32167421 0 0.099350179 1.0027701 1.0083102
38300 0.32540911 0 0.10664752 1.0027701 1.0027701
38400 0.33574781 0 0.11614552 1.0027701 1.0027701
38500 0.33125908 0 0.11940265 1.0027701 1.0027701
38600 0.33885801 0 0.12616083 1.0027701 1.0027701
38700 0.33813506 0 0.1298943 1.0027701 1.0027701
38800 0.31888318 0 0.1260135 1.0027701 1.0027701
38900 0.31006429 0 0.12450345 1.0027701 1.0027701
39000 0.31407783 0 0.12693078 1.0083102 1.0083102
39100 0.33078021 0 0.13111094 1.0027701 1.0083102
39200 0.34311375 0 0.12937945 1.0027701 1.0083102
39300 0.33594172 0 0.11839992 1.0027701 1.0027701
39400 0.32763204 0 0.10898509 1.0083102 1.0083102
39500 0.33114946 0 0.10782558 1.0083102 1.0027701
39600 0.32905328 0 0.10631627 1.0027701 1.0027701
39700 0.32416114 0 0.10142386 1.0083102 1.0027701
39800 0.32709132 0 0.096046083 1.0027701 1.0027701
39900 0.32910896 0 0.087876394 1.0027701 1.0027701
40000 0.33462908 0 0.07810396 1.0027701 1.0027701
Loop time of 0.503795 on 2 procs for 40000 steps with 361 atoms
Performance: 6859934.469 tau/day, 79397.390 timesteps/s, 28.662 Matom-step/s
95.1% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.016365 | 0.01652 | 0.016675 | 0.1 | 3.28
Bond | 0.15864 | 0.16196 | 0.16529 | 0.8 | 32.15
Neigh | 0.05169 | 0.051701 | 0.051711 | 0.0 | 10.26
Comm | 0.076385 | 0.091917 | 0.10745 | 5.1 | 18.24
Output | 0.0032235 | 0.0038308 | 0.004438 | 1.0 | 0.76
Modify | 0.11757 | 0.11844 | 0.1193 | 0.3 | 23.51
Other | | 0.05943 | | | 11.80
Nlocal: 180.5 ave 181 max 180 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 53.5 ave 54 max 53 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Ave special neighs/atom = 31.024931
Neighbor list builds = 800
Dangerous builds = 0
Total wall time: 0:00:00

550
examples/balance/log.3Nov23.balance.bond.slow.g++.4 Normal file
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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 2d circle of particles inside a box with LJ walls
variable b index 0
variable x index 50
variable y index 20
variable d index 20
# careful not to slam into wall too hard
variable v index 0.3
variable w index 0.08
units lj
dimension 2
atom_style bond
boundary f f p
lattice hex 0.85
Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
region box block 0 $x 0 $y -0.5 0.5
region box block 0 50 0 $y -0.5 0.5
region box block 0 50 0 20 -0.5 0.5
create_box 1 box bond/types 1 extra/bond/per/atom 6
Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
2 by 2 by 1 MPI processor grid
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 10
create_atoms 1 region circle
Created 361 atoms
using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
create_atoms CPU = 0.001 seconds
mass 1 1.0
velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes
velocity all set 0.3 $w 0 sum yes
velocity all set 0.3 0.08 0 sum yes
pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5
bond_style harmonic
bond_coeff 1 10.0 1.2
create_bonds many all all 1 1.0 1.5
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) command create_bonds, occasional
attributes: full, newton on
pair build: full/bin
stencil: full/bin/2d
bin: standard
(2) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
Added 1014 bonds, new total = 1014
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
6 = max # of 1-2 neighbors
30 = max # of 1-3 neighbors
180 = max # of 1-4 neighbors
36 = max # of special neighbors
special bonds CPU = 0.001 seconds
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
comm_style tiled
fix 10 all balance 50 0.9 rcb
#compute 1 all property/atom proc
#variable p atom (c_1%10)+1
#dump 2 all custom 50 tmp.dump id v_p x y z
#dump 3 all image 200 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
thermo_style custom step temp epair press f_10[3] f_10
thermo 100
timestep 0.001
run 40000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/2d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.05 | 7.102 Mbytes
Step Temp E_pair Press f_10[3] f_10
0 0.57437856 0 0.26099453 3.2354571 1.0526316
100 0.36302846 0 0.17339851 1.0083102 1.0193906
200 0.19645077 0 0.087800915 1.0083102 1.0083102
300 0.32061117 0 0.11295723 1.0193906 1.0193906
400 0.32854136 0 0.11325585 1.0083102 1.0083102
500 0.29754179 0 0.10150632 1.0193906 1.0083102
600 0.37384867 0 0.11949784 1.0083102 1.0083102
700 0.33202319 0 0.092871339 1.0083102 1.0193906
800 0.28340637 0 0.065861565 1.0083102 1.0083102
900 0.36250157 0 0.085896287 1.0193906 1.0083102
1000 0.35402718 0 0.07519914 1.0083102 1.0193906
1100 0.31576357 0 0.050253636 1.0193906 1.0083102
1200 0.35727572 0 0.05153538 1.0083102 1.0083102
1300 0.34322607 0 0.036115722 1.0083102 1.0083102
1400 0.34007557 0 0.025378602 1.0083102 1.0193906
1500 0.39242551 0 0.033002212 1.0083102 1.0193906
1600 0.35679049 0 0.010101576 1.0083102 1.0193906
1700 0.31293001 0 -0.013791036 1.0193906 1.0193906
1800 0.34767962 0 -0.0065490806 1.0193906 1.0193906
1900 0.34721592 0 -0.010055082 1.0193906 1.0083102
2000 0.34074949 0 -0.020822697 1.0083102 1.0083102
2100 0.37195615 0 -0.024943134 1.0193906 1.0083102
2200 0.35367164 0 -0.047369336 1.0193906 1.0083102
2300 0.32088735 0 -0.069724381 1.0083102 1.0083102
2400 0.34291945 0 -0.065470223 1.0193906 1.0083102
2500 0.35204641 0 -0.062631879 1.0083102 1.0083102
2600 0.32762755 0 -0.075128824 1.0083102 1.0083102
2700 0.32042617 0 -0.086259498 1.0193906 1.0083102
2800 0.32747171 0 -0.094775765 1.0083102 1.0083102
2900 0.33544664 0 -0.10376048 1.0193906 1.0083102
3000 0.34015845 0 -0.1112134 1.0193906 1.0083102
3100 0.34425802 0 -0.11413914 1.0083102 1.0193906
3200 0.34158654 0 -0.1164643 1.0083102 1.0083102
3300 0.32525955 0 -0.12206636 1.0083102 1.0193906
3400 0.32183965 0 -0.12186353 1.0193906 1.0083102
3500 0.3323435 0 -0.11597815 1.0083102 1.0083102
3600 0.34124638 0 -0.11177335 1.0193906 1.0193906
3700 0.3404339 0 -0.11235575 1.0083102 1.0193906
3800 0.32736123 0 -0.11610108 1.0083102 1.0193906
3900 0.32897993 0 -0.11138151 1.0193906 1.0083102
4000 0.35111095 0 -0.096171644 1.0193906 1.0193906
4100 0.34682622 0 -0.087507472 1.0193906 1.0193906
4200 0.3307829 0 -0.079759555 1.0193906 1.0083102
4300 0.35057085 0 -0.055194355 1.0193906 1.0083102
4400 0.36389071 0 -0.02963313 1.0193906 1.0193906
4500 0.35694456 0 -0.013842583 1.0193906 1.0193906
4600 0.3472078 0 -0.0048118723 1.0083102 1.0083102
4700 0.31734514 0 -0.0032417081 1.0083102 1.0083102
4800 0.32419237 0 0.01409306 1.0083102 1.0193906
4900 0.36939799 0 0.045351789 1.0193906 1.0193906
5000 0.36998276 0 0.056830437 1.0083102 1.0083102
5100 0.33969031 0 0.051833536 1.0083102 1.0083102
5200 0.33910288 0 0.055544085 1.0083102 1.0083102
5300 0.34641009 0 0.0651487 1.0083102 1.0083102
5400 0.34469325 0 0.074538093 1.0083102 1.0083102
5500 0.34582041 0 0.084940845 1.0193906 1.0083102
5600 0.33471774 0 0.090102411 1.0083102 1.0193906
5700 0.32667873 0 0.09528948 1.0083102 1.0193906
5800 0.33762496 0 0.10545364 1.0083102 1.0083102
5900 0.33285742 0 0.10816506 1.0083102 1.0083102
6000 0.31920877 0 0.10547467 1.0083102 1.0193906
6100 0.31933081 0 0.10610684 1.0083102 1.0193906
6200 0.3152523 0 0.10651599 1.0193906 1.0083102
6300 0.32548074 0 0.11405234 1.0083102 1.0193906
6400 0.33851595 0 0.12389967 1.0193906 1.0193906
6500 0.32957825 0 0.12493331 1.0083102 1.0083102
6600 0.32319786 0 0.12404318 1.0083102 1.0083102
6700 0.3223738 0 0.12418108 1.0304709 1.0304709
6800 0.32390959 0 0.12576314 1.0193906 1.0083102
6900 0.34414413 0 0.1318456 1.0193906 1.0193906
7000 0.34508922 0 0.12669741 1.0083102 1.0083102
7100 0.31655025 0 0.10869109 1.0083102 1.0193906
7200 0.31997193 0 0.10305508 1.0083102 1.0193906
7300 0.33199085 0 0.10377052 1.0083102 1.0083102
7400 0.32146221 0 0.097589803 1.0193906 1.0193906
7500 0.33416843 0 0.096202638 1.0083102 1.0193906
7600 0.35297124 0 0.092441999 1.0193906 1.0083102
7700 0.34494663 0 0.075206332 1.0083102 1.0193906
7800 0.34010702 0 0.056336074 1.0193906 1.0083102
7900 0.343424 0 0.040946914 1.0193906 1.0193906
8000 0.33772245 0 0.025817271 1.0083102 1.0083102
8100 0.34463909 0 0.017237548 1.0193906 1.0304709
8200 0.36052034 0 0.010393623 1.0083102 1.0083102
8300 0.36083091 0 -0.0053933186 1.0083102 1.0083102
8400 0.35378067 0 -0.02600248 1.0083102 1.0083102
8500 0.35133887 0 -0.044211483 1.0083102 1.0083102
8600 0.34559937 0 -0.060861345 1.0083102 1.0083102
8700 0.33724119 0 -0.075776058 1.0083102 1.0193906
8800 0.33337192 0 -0.087098937 1.0193906 1.0193906
8900 0.33533081 0 -0.094631485 1.0193906 1.0304709
9000 0.34994303 0 -0.096758052 1.0193906 1.0083102
9100 0.34448227 0 -0.10330192 1.0193906 1.0193906
9200 0.32675792 0 -0.11000278 1.0193906 1.0193906
9300 0.33814013 0 -0.10358181 1.0083102 1.0193906
9400 0.34457419 0 -0.096896951 1.0083102 1.0083102
9500 0.33834959 0 -0.09547729 1.0083102 1.0083102
9600 0.33204582 0 -0.097694622 1.0193906 1.0083102
9700 0.31152805 0 -0.10637377 1.0193906 1.0083102
9800 0.31637311 0 -0.1053323 1.0083102 1.0083102
9900 0.33416162 0 -0.097857158 1.0083102 1.0083102
10000 0.33731767 0 -0.094656227 1.0083102 1.0083102
10100 0.34565093 0 -0.090199556 1.0193906 1.0193906
10200 0.34549074 0 -0.088914471 1.0193906 1.0083102
10300 0.33545625 0 -0.09066219 1.0083102 1.0083102
10400 0.33649703 0 -0.086437886 1.0083102 1.0083102
10500 0.34549848 0 -0.0767365 1.0193906 1.0193906
10600 0.34222917 0 -0.069368792 1.0083102 1.0083102
10700 0.34262469 0 -0.060550996 1.0193906 1.0083102
10800 0.34859129 0 -0.050692625 1.0193906 1.0193906
10900 0.34850448 0 -0.043627505 1.0193906 1.0193906
11000 0.34887257 0 -0.036859125 1.0193906 1.0193906
11100 0.34171718 0 -0.032690742 1.0193906 1.0083102
11200 0.329808 0 -0.02793377 1.0083102 1.0083102
11300 0.34490203 0 -0.010278222 1.0083102 1.0083102
11400 0.36226391 0 0.010141624 1.0193906 1.0193906
11500 0.35392138 0 0.021188939 1.0193906 1.0193906
11600 0.34378732 0 0.031423313 1.0304709 1.0193906
11700 0.33606385 0 0.043944374 1.0193906 1.0193906
11800 0.33212482 0 0.058629338 1.0193906 1.0193906
11900 0.34547313 0 0.078112959 1.0193906 1.0083102
12000 0.34840957 0 0.092356502 1.0083102 1.0083102
12100 0.34146853 0 0.10236492 1.0193906 1.0193906
12200 0.34591494 0 0.11620659 1.0193906 1.0083102
12300 0.33290894 0 0.12437245 1.0083102 1.0193906
12400 0.32423652 0 0.13191976 1.0193906 1.0193906
12500 0.33031748 0 0.13999363 1.0193906 1.0193906
12600 0.31927087 0 0.13776242 1.0083102 1.0193906
12700 0.30865965 0 0.13340787 1.0193906 1.0083102
12800 0.32542691 0 0.13690449 1.0083102 1.0083102
12900 0.32453244 0 0.13376127 1.0083102 1.0083102
13000 0.30974678 0 0.12749869 1.0083102 1.0083102
13100 0.32402285 0 0.13240572 1.0083102 1.0193906
13200 0.32896987 0 0.13257567 1.0193906 1.0083102
13300 0.32939197 0 0.12690791 1.0083102 1.0083102
13400 0.33966453 0 0.12036916 1.0083102 1.0083102
13500 0.33012942 0 0.10496127 1.0083102 1.0304709
13600 0.32363377 0 0.091763332 1.0304709 1.0304709
13700 0.33427955 0 0.087928243 1.0193906 1.0193906
13800 0.33457885 0 0.08191828 1.0083102 1.0083102
13900 0.33819924 0 0.074487337 1.0193906 1.0083102
14000 0.34611002 0 0.066256529 1.0083102 1.0083102
14100 0.33224254 0 0.052608223 1.0083102 1.0083102
14200 0.33796934 0 0.049677792 1.0083102 1.0083102
14300 0.36216731 0 0.055173039 1.0083102 1.0083102
14400 0.35140789 0 0.047322221 1.0193906 1.0193906
14500 0.34425046 0 0.036527245 1.0193906 1.0193906
14600 0.3604575 0 0.0294772 1.0083102 1.0083102
14700 0.3433878 0 0.0096774422 1.0083102 1.0083102
14800 0.3287069 0 -0.0079768782 1.0083102 1.0083102
14900 0.34978607 0 -0.01178453 1.0083102 1.0083102
15000 0.34749548 0 -0.023685074 1.0193906 1.0193906
15100 0.33474304 0 -0.040569945 1.0083102 1.0083102
15200 0.35036594 0 -0.048341599 1.0083102 1.0083102
15300 0.35686042 0 -0.058664905 1.0193906 1.0083102
15400 0.34041567 0 -0.074858327 1.0083102 1.0083102
15500 0.33397773 0 -0.083782088 1.0083102 1.0083102
15600 0.3420119 0 -0.084635487 1.0193906 1.0083102
15700 0.345487 0 -0.088137628 1.0193906 1.0083102
15800 0.33494392 0 -0.10083064 1.0083102 1.0083102
15900 0.32675175 0 -0.11620387 1.0083102 1.0083102
16000 0.33011636 0 -0.12713401 1.0083102 1.0304709
16100 0.32443118 0 -0.13685913 1.0193906 1.0193906
16200 0.31608392 0 -0.14164152 1.0193906 1.0193906
16300 0.33293965 0 -0.13335387 1.0083102 1.0083102
16400 0.34462807 0 -0.12471686 1.0083102 1.0083102
16500 0.33528082 0 -0.12211554 1.0083102 1.0083102
16600 0.34250121 0 -0.11228169 1.0083102 1.0083102
16700 0.35342336 0 -0.099226948 1.0083102 1.0083102
16800 0.33730938 0 -0.093581966 1.0083102 1.0193906
16900 0.3275761 0 -0.085163356 1.0083102 1.0083102
17000 0.33624873 0 -0.070896594 1.0193906 1.0083102
17100 0.34339177 0 -0.057731935 1.0083102 1.0083102
17200 0.34874414 0 -0.046575228 1.0083102 1.0083102
17300 0.33950911 0 -0.041862179 1.0083102 1.0083102
17400 0.33100286 0 -0.036618199 1.0193906 1.0083102
17500 0.34238095 0 -0.021681436 1.0193906 1.0083102
17600 0.35476614 0 -0.0032568304 1.0083102 1.0083102
17700 0.35452053 0 0.011863966 1.0083102 1.0304709
17800 0.35423934 0 0.024753043 1.0193906 1.0193906
17900 0.35001044 0 0.031647802 1.0193906 1.0193906
18000 0.32867773 0 0.030261102 1.0083102 1.0083102
18100 0.32730114 0 0.037627319 1.0083102 1.0083102
18200 0.35786038 0 0.057653258 1.0083102 1.0083102
18300 0.35598175 0 0.065533711 1.0083102 1.0304709
18400 0.33913202 0 0.066186406 1.0083102 1.0083102
18500 0.34449656 0 0.074575322 1.0083102 1.0193906
18600 0.34792041 0 0.083818651 1.0304709 1.0193906
18700 0.33910599 0 0.089751723 1.0193906 1.0193906
18800 0.33627789 0 0.097491916 1.0304709 1.0083102
18900 0.32937699 0 0.10350872 1.0193906 1.0083102
19000 0.30908702 0 0.10610099 1.0083102 1.0083102
19100 0.31033435 0 0.1168178 1.0083102 1.0083102
19200 0.32011336 0 0.12898885 1.0083102 1.0083102
19300 0.31851339 0 0.13398981 1.0083102 1.0083102
19400 0.33289985 0 0.1401039 1.0083102 1.0083102
19500 0.3387096 0 0.13971063 1.0083102 1.0083102
19600 0.31475734 0 0.12963499 1.0083102 1.0193906
19700 0.31971554 0 0.13189606 1.0083102 1.0193906
19800 0.33096999 0 0.13636987 1.0193906 1.0083102
19900 0.31601688 0 0.12889803 1.0083102 1.0083102
20000 0.32916469 0 0.12683491 1.0083102 1.0304709
20100 0.34355734 0 0.12251501 1.0083102 1.0083102
20200 0.33029721 0 0.10833335 1.0193906 1.0083102
20300 0.34079176 0 0.10305862 1.0083102 1.0083102
20400 0.35196716 0 0.098386494 1.0083102 1.0083102
20500 0.32687648 0 0.081202778 1.0193906 1.0193906
20600 0.33371658 0 0.074287923 1.0083102 1.0193906
20700 0.36625228 0 0.073768436 1.0083102 1.0083102
20800 0.35824217 0 0.054876358 1.0193906 1.0193906
20900 0.34861601 0 0.031603534 1.0083102 1.0083102
21000 0.35396698 0 0.013464537 1.0083102 1.0083102
21100 0.33592449 0 -0.0096173026 1.0083102 1.0083102
21200 0.327063 0 -0.025970252 1.0083102 1.0083102
21300 0.34418745 0 -0.030446162 1.0083102 1.0083102
21400 0.34181459 0 -0.039942616 1.0083102 1.0083102
21500 0.3315724 0 -0.05089285 1.0083102 1.0083102
21600 0.35674681 0 -0.047926263 1.0083102 1.0083102
21700 0.37320044 0 -0.047190592 1.0083102 1.0083102
21800 0.34626293 0 -0.063211549 1.0193906 1.0083102
21900 0.32941853 0 -0.078034339 1.0083102 1.0083102
22000 0.34102577 0 -0.083179211 1.0083102 1.0083102
22100 0.33614888 0 -0.091647522 1.0083102 1.0083102
22200 0.3339762 0 -0.09744915 1.0083102 1.0083102
22300 0.33867021 0 -0.10026932 1.0083102 1.0083102
22400 0.31974078 0 -0.10896583 1.0083102 1.0193906
22500 0.3261442 0 -0.10644809 1.0193906 1.0083102
22600 0.35128159 0 -0.097711062 1.0083102 1.0083102
22700 0.33133845 0 -0.10656571 1.0083102 1.0083102
22800 0.31730555 0 -0.11420891 1.0193906 1.0083102
22900 0.34720941 0 -0.10586647 1.0083102 1.0083102
23000 0.34418922 0 -0.10745826 1.0083102 1.0083102
23100 0.32342851 0 -0.11384766 1.0083102 1.0083102
23200 0.3408144 0 -0.10631064 1.0083102 1.0083102
23300 0.33006722 0 -0.1070084 1.0083102 1.0083102
23400 0.31578528 0 -0.10711608 1.0193906 1.0193906
23500 0.34908788 0 -0.088441889 1.0193906 1.0083102
23600 0.35801835 0 -0.075953983 1.0083102 1.0083102
23700 0.33573037 0 -0.072357745 1.0083102 1.0193906
23800 0.34435835 0 -0.055470682 1.0193906 1.0083102
23900 0.35307683 0 -0.036076205 1.0193906 1.0193906
24000 0.35184599 0 -0.020939815 1.0083102 1.0083102
24100 0.35687079 0 -0.0063601457 1.0083102 1.0083102
24200 0.33612385 0 -0.0014613923 1.0083102 1.0083102
24300 0.32234106 0 0.006750452 1.0083102 1.0083102
24400 0.34852008 0 0.029170079 1.0083102 1.0083102
24500 0.35224811 0 0.043783151 1.0083102 1.0083102
24600 0.34160459 0 0.05294313 1.0083102 1.0083102
24700 0.35616752 0 0.069291509 1.0083102 1.0083102
24800 0.34984726 0 0.076650029 1.0193906 1.0193906
24900 0.33337969 0 0.080083735 1.0193906 1.0083102
25000 0.34846751 0 0.095559187 1.0083102 1.0083102
25100 0.34495541 0 0.10558042 1.0193906 1.0083102
25200 0.32630088 0 0.10897783 1.0193906 1.0083102
25300 0.33651146 0 0.11888202 1.0083102 1.0083102
25400 0.32194445 0 0.11826793 1.0083102 1.0083102
25500 0.30295352 0 0.11641357 1.0083102 1.0083102
25600 0.33485387 0 0.13204258 1.0083102 1.0083102
25700 0.34407287 0 0.13738986 1.0083102 1.0083102
25800 0.32421817 0 0.12822703 1.0083102 1.0083102
25900 0.32463356 0 0.12403448 1.0193906 1.0193906
26000 0.32431468 0 0.12087994 1.0193906 1.0083102
26100 0.31886825 0 0.11741621 1.0193906 1.0083102
26200 0.32607823 0 0.1180517 1.0083102 1.0083102
26300 0.32511255 0 0.11479741 1.0304709 1.0193906
26400 0.32336124 0 0.11055002 1.0083102 1.0083102
26500 0.33026321 0 0.10934888 1.0083102 1.0083102
26600 0.32604491 0 0.10480442 1.0083102 1.0193906
26700 0.33764955 0 0.10458959 1.0083102 1.0083102
26800 0.35202544 0 0.10295075 1.0193906 1.0193906
26900 0.33382028 0 0.088148483 1.0193906 1.0193906
27000 0.33252808 0 0.078275659 1.0193906 1.0193906
27100 0.35433636 0 0.076729989 1.0304709 1.0193906
27200 0.34824881 0 0.065720375 1.0193906 1.0083102
27300 0.33525644 0 0.051611147 1.0083102 1.0193906
27400 0.34685762 0 0.045597284 1.0193906 1.0083102
27500 0.35181712 0 0.037076034 1.0083102 1.0083102
27600 0.34541685 0 0.022287411 1.0083102 1.0083102
27700 0.34559823 0 0.0056480168 1.0083102 1.0304709
27800 0.33646375 0 -0.015571541 1.0193906 1.0193906
27900 0.33681932 0 -0.031777883 1.0193906 1.0193906
28000 0.35093514 0 -0.041519343 1.0083102 1.0083102
28100 0.34345697 0 -0.057623438 1.0083102 1.0083102
28200 0.33655073 0 -0.072228985 1.0083102 1.0083102
28300 0.34428448 0 -0.080015243 1.0083102 1.0193906
28400 0.34089922 0 -0.089955339 1.0193906 1.0193906
28500 0.34522966 0 -0.096529413 1.0304709 1.0083102
28600 0.34713819 0 -0.10221712 1.0304709 1.0304709
28700 0.33692049 0 -0.10868625 1.0193906 1.0083102
28800 0.34522852 0 -0.10679446 1.0083102 1.0193906
28900 0.33956477 0 -0.1105454 1.0304709 1.0083102
29000 0.30989301 0 -0.12332622 1.0193906 1.0193906
29100 0.32373738 0 -0.11985261 1.0083102 1.0083102
29200 0.35156812 0 -0.10956099 1.0083102 1.0193906
29300 0.33938829 0 -0.11259535 1.0083102 1.0193906
29400 0.32401178 0 -0.11664978 1.0193906 1.0193906
29500 0.32320492 0 -0.11336533 1.0193906 1.0193906
29600 0.32928877 0 -0.10404547 1.0193906 1.0193906
29700 0.3436911 0 -0.089845529 1.0193906 1.0193906
29800 0.34194019 0 -0.081660797 1.0193906 1.0193906
29900 0.32909826 0 -0.07807778 1.0083102 1.0083102
30000 0.34092826 0 -0.06626489 1.0083102 1.0083102
30100 0.34763086 0 -0.055589635 1.0083102 1.0083102
30200 0.34479984 0 -0.047402672 1.0193906 1.0193906
30300 0.34783224 0 -0.036371931 1.0083102 1.0083102
30400 0.34525176 0 -0.027246663 1.0193906 1.0083102
30500 0.35266364 0 -0.016275033 1.0083102 1.0193906
30600 0.35792479 0 -0.007158119 1.0193906 1.0193906
30700 0.33607567 0 -0.0064391529 1.0083102 1.0083102
30800 0.34311607 0 0.005382948 1.0304709 1.0083102
30900 0.37218574 0 0.025004945 1.0083102 1.0083102
31000 0.35196541 0 0.027902483 1.0083102 1.0083102
31100 0.33533693 0 0.032349025 1.0083102 1.0083102
31200 0.34382193 0 0.046631454 1.0193906 1.0083102
31300 0.32886237 0 0.05405956 1.0083102 1.0083102
31400 0.32738754 0 0.066295734 1.0083102 1.0083102
31500 0.35367575 0 0.087140904 1.0083102 1.0083102
31600 0.33756811 0 0.092135887 1.0083102 1.0083102
31700 0.31701631 0 0.094576339 1.0083102 1.0083102
31800 0.34217612 0 0.11195071 1.0083102 1.0083102
31900 0.33725187 0 0.11924087 1.0193906 1.0083102
32000 0.30966055 0 0.1199329 1.0193906 1.0083102
32100 0.32771084 0 0.13627552 1.0083102 1.0083102
32200 0.3400914 0 0.14816015 1.0083102 1.0193906
32300 0.32210513 0 0.14569378 1.0193906 1.0083102
32400 0.32096229 0 0.14515284 1.0083102 1.0193906
32500 0.31781969 0 0.14124479 1.0193906 1.0193906
32600 0.3146986 0 0.13616644 1.0193906 1.0193906
32700 0.33526021 0 0.13913538 1.0083102 1.0083102
32800 0.33561156 0 0.13481353 1.0083102 1.0083102
32900 0.31418235 0 0.12161202 1.0193906 1.0193906
33000 0.31952054 0 0.11558871 1.0304709 1.0083102
33100 0.33437451 0 0.11011602 1.0193906 1.0193906
33200 0.33381704 0 0.096535424 1.0193906 1.0304709
33300 0.33786259 0 0.08382113 1.0304709 1.0304709
33400 0.34590937 0 0.073879824 1.0083102 1.0083102
33500 0.33844204 0 0.060854835 1.0193906 1.0193906
33600 0.33845544 0 0.052237152 1.0083102 1.0193906
33700 0.35419837 0 0.048922784 1.0083102 1.0083102
33800 0.3485977 0 0.036886422 1.0083102 1.0083102
33900 0.33816081 0 0.021599335 1.0083102 1.0083102
34000 0.34241389 0 0.010436074 1.0083102 1.0083102
34100 0.33934235 0 -0.002581075 1.0193906 1.0083102
34200 0.34579204 0 -0.011373729 1.0083102 1.0193906
34300 0.35778336 0 -0.018118327 1.0193906 1.0193906
34400 0.35522938 0 -0.030427967 1.0083102 1.0193906
34500 0.34820709 0 -0.042562699 1.0083102 1.0083102
34600 0.35026547 0 -0.047488326 1.0083102 1.0083102
34700 0.35221351 0 -0.050832178 1.0083102 1.0083102
34800 0.33043515 0 -0.062718859 1.0083102 1.0083102
34900 0.32750488 0 -0.068765033 1.0083102 1.0083102
35000 0.35323787 0 -0.067326627 1.0083102 1.0083102
35100 0.34732304 0 -0.080326407 1.0193906 1.0083102
35200 0.3248439 0 -0.099312427 1.0083102 1.0083102
35300 0.32854244 0 -0.10509437 1.0083102 1.0083102
35400 0.33511384 0 -0.10605662 1.0083102 1.0083102
35500 0.33532722 0 -0.10993967 1.0083102 1.0083102
35600 0.33523312 0 -0.11653983 1.0083102 1.0193906
35700 0.32405906 0 -0.12564005 1.0193906 1.0193906
35800 0.32914902 0 -0.12476137 1.0193906 1.0083102
35900 0.34093492 0 -0.11716996 1.0083102 1.0083102
36000 0.33557882 0 -0.11216382 1.0083102 1.0083102
36100 0.3342841 0 -0.10445781 1.0193906 1.0193906
36200 0.33557348 0 -0.0983036 1.0193906 1.0083102
36300 0.33052024 0 -0.097594107 1.0304709 1.0083102
36400 0.34570912 0 -0.089010349 1.0083102 1.0193906
36500 0.35735704 0 -0.078483059 1.0193906 1.0193906
36600 0.33199022 0 -0.079452064 1.0193906 1.0083102
36700 0.3191692 0 -0.074378584 1.0083102 1.0083102
36800 0.34473865 0 -0.052467819 1.0083102 1.0083102
36900 0.35012922 0 -0.034841373 1.0193906 1.0083102
37000 0.34543508 0 -0.019956141 1.0083102 1.0083102
37100 0.36637971 0 0.0034123108 1.0083102 1.0083102
37200 0.36008557 0 0.016667331 1.0304709 1.0304709
37300 0.34027931 0 0.024177377 1.0304709 1.0083102
37400 0.35097853 0 0.041160628 1.0083102 1.0083102
37500 0.35024671 0 0.052433671 1.0083102 1.0083102
37600 0.33483801 0 0.05655083 1.0193906 1.0193906
37700 0.3402098 0 0.067222448 1.0193906 1.0193906
37800 0.33859985 0 0.075720813 1.0193906 1.0193906
37900 0.32323549 0 0.079678841 1.0193906 1.0083102
38000 0.33701532 0 0.092666162 1.0193906 1.0193906
38100 0.3424632 0 0.10094611 1.0083102 1.0193906
38200 0.32167421 0 0.099350179 1.0193906 1.0193906
38300 0.32540911 0 0.10664752 1.0083102 1.0193906
38400 0.33574781 0 0.11614552 1.0193906 1.0083102
38500 0.33125908 0 0.11940265 1.0193906 1.0083102
38600 0.33885801 0 0.12616083 1.0083102 1.0083102
38700 0.33813506 0 0.1298943 1.0083102 1.0193906
38800 0.31888318 0 0.1260135 1.0083102 1.0193906
38900 0.31006429 0 0.12450345 1.0193906 1.0083102
39000 0.31407783 0 0.12693078 1.0193906 1.0193906
39100 0.33078021 0 0.13111094 1.0304709 1.0193906
39200 0.34311375 0 0.12937945 1.0083102 1.0193906
39300 0.33594172 0 0.11839992 1.0083102 1.0083102
39400 0.32763204 0 0.10898509 1.0304709 1.0193906
39500 0.33114946 0 0.10782558 1.0083102 1.0083102
39600 0.32905328 0 0.10631627 1.0083102 1.0193906
39700 0.32416114 0 0.10142386 1.0193906 1.0083102
39800 0.32709132 0 0.096046083 1.0083102 1.0193906
39900 0.32910896 0 0.087876394 1.0083102 1.0083102
40000 0.33462908 0 0.07810396 1.0193906 1.0193906
Loop time of 0.489746 on 4 procs for 40000 steps with 361 atoms
Performance: 7056721.575 tau/day, 81675.018 timesteps/s, 29.485 Matom-step/s
91.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.007919 | 0.0093951 | 0.010867 | 1.2 | 1.92
Bond | 0.070755 | 0.085453 | 0.096684 | 3.3 | 17.45
Neigh | 0.030371 | 0.030384 | 0.030393 | 0.0 | 6.20
Comm | 0.16386 | 0.17988 | 0.19412 | 2.6 | 36.73
Output | 0.0037789 | 0.0040841 | 0.0048475 | 0.7 | 0.83
Modify | 0.090035 | 0.098104 | 0.1037 | 1.8 | 20.03
Other | | 0.08244 | | | 16.83
Nlocal: 90.25 ave 92 max 88 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 60 ave 61 max 58 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Ave special neighs/atom = 31.024931
Neighbor list builds = 800
Dangerous builds = 0
Total wall time: 0:00:00

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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt
units lj
atom_style atomic
processors * 1 1
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.001 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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
fix 0 all balance 50 1.0 shift x 10 1.0 weight time 1.0 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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.559 | 4.75 | 4.941 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 1.71386 on 2 procs for 500 steps with 4000 atoms
Performance: 126031.028 tau/day, 291.738 timesteps/s, 1.167 Matom-step/s
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.1357 | 1.1768 | 1.2179 | 3.8 | 68.66
Neigh | 0.40728 | 0.42812 | 0.44897 | 3.2 | 24.98
Comm | 0.075827 | 0.095749 | 0.11567 | 6.4 | 5.59
Output | 0.0002928 | 0.0003251 | 0.00035739 | 0.0 | 0.02
Modify | 0.0076492 | 0.0080146 | 0.00838 | 0.4 | 0.47
Other | | 0.004868 | | | 0.28
Nlocal: 2000 ave 2149 max 1851 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10459.5 ave 10836 max 10083 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298070 ave 307801 max 288338 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596139
Ave neighs/atom = 149.03475
Neighbor list builds = 51
Dangerous builds = 0
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.945 | 4.949 | 4.953 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 1.67419 on 2 procs for 500 steps with 4000 atoms
Performance: 129017.323 tau/day, 298.651 timesteps/s, 1.195 Matom-step/s
99.7% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.1354 | 1.1632 | 1.191 | 2.6 | 69.48
Neigh | 0.39683 | 0.42125 | 0.44567 | 3.8 | 25.16
Comm | 0.073552 | 0.076486 | 0.07942 | 1.1 | 4.57
Output | 0.00028662 | 0.00031609 | 0.00034556 | 0.0 | 0.02
Modify | 0.0075098 | 0.0079796 | 0.0084494 | 0.5 | 0.48
Other | | 0.004917 | | | 0.29
Nlocal: 2000 ave 2127 max 1873 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10413.5 ave 10886 max 9941 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 300836 ave 314685 max 286986 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 601671
Ave neighs/atom = 150.41775
Neighbor list builds = 51
Dangerous builds = 0
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.953 | 5.144 | 5.336 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 0.5421844 -6.2574683 0 -5.444395 -1.7901189 4738.2137
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
Loop time of 2.16148 on 2 procs for 500 steps with 4000 atoms
Performance: 99931.753 tau/day, 231.324 timesteps/s, 925.294 katom-step/s
98.8% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.79846 | 1.1842 | 1.5699 | 35.4 | 54.79
Neigh | 0.37845 | 0.43466 | 0.49086 | 8.5 | 20.11
Comm | 0.08708 | 0.52938 | 0.97168 | 60.8 | 24.49
Output | 0.0002959 | 0.0003233 | 0.00035071 | 0.0 | 0.01
Modify | 0.0072841 | 0.0078691 | 0.0084541 | 0.7 | 0.36
Other | | 0.005076 | | | 0.23
Nlocal: 2000 ave 2298 max 1702 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10344.5 ave 11222 max 9467 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 302958 ave 343175 max 262742 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 605917
Ave neighs/atom = 151.47925
Neighbor list builds = 51
Dangerous builds = 0
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.957 | 5.337 | 5.718 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
1550 0.53713589 -6.2504069 0 -5.4449045 -1.764709 4738.2137
1600 0.54679555 -6.2646482 0 -5.44466 -1.8115779 4738.2137
1650 0.53806567 -6.2519005 0 -5.4450038 -1.7409139 4738.2137
1700 0.53479485 -6.2468959 0 -5.4449041 -1.7162328 4738.2137
1750 0.53714536 -6.2506572 0 -5.4451406 -1.7340479 4738.2137
1800 0.52749909 -6.2358678 0 -5.444817 -1.6875013 4738.2137
1850 0.54585987 -6.2629365 0 -5.4443514 -1.7758757 4738.2137
1900 0.53010207 -6.2387514 0 -5.4437971 -1.6381553 4738.2137
1950 0.54287913 -6.2582893 0 -5.4441742 -1.7367856 4738.2137
2000 0.52766186 -6.2348576 0 -5.4435627 -1.5589066 4738.2137
Loop time of 2.18418 on 2 procs for 500 steps with 4000 atoms
Performance: 98892.757 tau/day, 228.918 timesteps/s, 915.674 katom-step/s
98.6% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.87818 | 1.1728 | 1.4674 | 27.2 | 53.69
Neigh | 0.38155 | 0.42626 | 0.47096 | 6.8 | 19.52
Comm | 0.23213 | 0.57157 | 0.91101 | 44.9 | 26.17
Output | 0.00030069 | 0.00032376 | 0.00034684 | 0.0 | 0.01
Modify | 0.0076232 | 0.0079287 | 0.0082342 | 0.3 | 0.36
Other | | 0.005329 | | | 0.24
Nlocal: 2000 ave 2300 max 1700 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10324 ave 11204 max 9444 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 303986 ave 345018 max 262954 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 607972
Ave neighs/atom = 151.993
Neighbor list builds = 51
Dangerous builds = 0
Total wall time: 0:00:07

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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt
units lj
atom_style atomic
processors * 1 1
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
4 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.000 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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
fix 0 all balance 50 1.0 shift x 10 1.0 weight time 1.0 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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.692 | 4.073 | 4.455 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
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 1.25319 on 4 procs for 500 steps with 4000 atoms
Performance: 172359.605 tau/day, 398.981 timesteps/s, 1.596 Matom-step/s
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.34653 | 0.64351 | 0.91663 | 28.5 | 51.35
Neigh | 0.21165 | 0.23194 | 0.25847 | 4.2 | 18.51
Comm | 0.11416 | 0.36777 | 0.63774 | 34.3 | 29.35
Output | 0.00027595 | 0.00030885 | 0.00034514 | 0.0 | 0.02
Modify | 0.0044031 | 0.005039 | 0.0057452 | 0.8 | 0.40
Other | | 0.004619 | | | 0.37
Nlocal: 1000 ave 1250 max 767 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Nghost: 8594.25 ave 9068 max 8005 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 149308 ave 207861 max 76482 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 597231
Ave neighs/atom = 149.30775
Neighbor list builds = 50
Dangerous builds = 0
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.271 | 4.459 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
Loop time of 1.21278 on 4 procs for 500 steps with 4000 atoms
Performance: 178103.015 tau/day, 412.275 timesteps/s, 1.649 Matom-step/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.34456 | 0.63182 | 0.88173 | 27.7 | 52.10
Neigh | 0.21634 | 0.24141 | 0.2701 | 4.5 | 19.91
Comm | 0.10554 | 0.32979 | 0.58781 | 34.4 | 27.19
Output | 0.00027303 | 0.00029988 | 0.00033111 | 0.0 | 0.02
Modify | 0.0042091 | 0.0049092 | 0.0056581 | 0.9 | 0.40
Other | | 0.004556 | | | 0.38
Nlocal: 1000 ave 1448 max 649 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8681.25 ave 9365 max 7993 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 150170 ave 187956 max 103584 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Total # of neighbors = 600678
Ave neighs/atom = 150.1695
Neighbor list builds = 53
Dangerous builds = 0
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.271 | 4.459 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866984 4738.2137
Loop time of 1.11039 on 4 procs for 500 steps with 4000 atoms
Performance: 194526.606 tau/day, 450.293 timesteps/s, 1.801 Matom-step/s
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.42944 | 0.62743 | 0.76349 | 18.0 | 56.51
Neigh | 0.1745 | 0.22812 | 0.29389 | 10.7 | 20.54
Comm | 0.15606 | 0.24538 | 0.37672 | 18.4 | 22.10
Output | 0.00028277 | 0.00030572 | 0.00033535 | 0.0 | 0.03
Modify | 0.0036942 | 0.0046797 | 0.0057281 | 1.4 | 0.42
Other | | 0.00448 | | | 0.40
Nlocal: 1000 ave 1289 max 764 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 8639.25 ave 9512 max 8090 min
Histogram: 1 1 0 1 0 0 0 0 0 1
Neighs: 150494 ave 209619 max 82578 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 601974
Ave neighs/atom = 150.4935
Neighbor list builds = 51
Dangerous builds = 0
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.272 | 4.459 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866984 4738.2137
1550 0.55327014 -6.2750125 0 -5.4453148 -1.9506585 4738.2137
1600 0.54418991 -6.261262 0 -5.4451812 -1.8559426 4738.2137
1650 0.54710046 -6.266198 0 -5.4457525 -1.888284 4738.2137
1700 0.53665701 -6.2504958 0 -5.4457115 -1.8067998 4738.2137
1750 0.5486465 -6.2681117 0 -5.4453477 -1.8662621 4738.2137
1800 0.54476258 -6.2615089 0 -5.4445693 -1.8352878 4738.2137
1850 0.541431 -6.255553 0 -5.4436095 -1.8005746 4738.2137
1900 0.53992581 -6.2541254 0 -5.4444392 -1.7768566 4738.2137
1950 0.54667259 -6.264121 0 -5.4443171 -1.7947882 4738.2137
2000 0.54556851 -6.2625542 0 -5.444406 -1.8072484 4738.2137
Loop time of 1.14143 on 4 procs for 500 steps with 4000 atoms
Performance: 189237.081 tau/day, 438.049 timesteps/s, 1.752 Matom-step/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.42201 | 0.63026 | 0.77752 | 18.6 | 55.22
Neigh | 0.18905 | 0.2462 | 0.31411 | 10.7 | 21.57
Comm | 0.15495 | 0.25528 | 0.39485 | 18.8 | 22.36
Output | 0.00027662 | 0.00030437 | 0.00033645 | 0.0 | 0.03
Modify | 0.0037058 | 0.0046791 | 0.0056663 | 1.4 | 0.41
Other | | 0.004707 | | | 0.41
Nlocal: 1000 ave 1309 max 769 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8636.75 ave 9520 max 8192 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Neighs: 151656 ave 211059 max 85091 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 606625
Ave neighs/atom = 151.65625
Neighbor list builds = 56
Dangerous builds = 0
Total wall time: 0:00:04

207
examples/balance/log.3Nov23.balance.clock.static.g++.2 Normal file
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@ -0,0 +1,207 @@
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 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 = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.001 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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
group fast type 1
2600 atoms in group fast
group slow type 2
1400 atoms in group slow
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
rebalancing time: 0.001 seconds
iteration count = 1
time weight factor: 1
initial/final maximal load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.485 | 4.675 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1 -6.9453205 0 -5.4456955 -5.6812358
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
200 0.536665 -6.2530113 0 -5.448215 -1.933468
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
Loop time of 0.952998 on 2 procs for 250 steps with 4000 atoms
Performance: 113326.532 tau/day, 262.330 timesteps/s, 1.049 Matom-step/s
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.4745 | 0.59305 | 0.7116 | 15.4 | 62.23
Neigh | 0.19129 | 0.20528 | 0.21927 | 3.1 | 21.54
Comm | 0.016122 | 0.14873 | 0.28134 | 34.4 | 15.61
Output | 0.00015798 | 0.00017139 | 0.0001848 | 0.0 | 0.02
Modify | 0.0032698 | 0.0033573 | 0.0034449 | 0.2 | 0.35
Other | | 0.00241 | | | 0.25
Nlocal: 2000 ave 2051 max 1949 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10443 ave 10506 max 10380 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298332 ave 363449 max 233215 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596664
Ave neighs/atom = 149.166
Neighbor list builds = 24
Dangerous builds = 0
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 3
time weight factor: 1
initial/final maximal load/proc = 1.0308705 0.92612715
initial/final imbalance factor = 1.1475395 1.0309418
x cuts: 0 0.4375 1
y cuts: 0 1
z cuts: 0 1
run 250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
Step Temp E_pair E_mol TotEng Press
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
Loop time of 0.88104 on 2 procs for 250 steps with 4000 atoms
Performance: 122582.335 tau/day, 283.755 timesteps/s, 1.135 Matom-step/s
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.54838 | 0.58404 | 0.6197 | 4.7 | 66.29
Neigh | 0.18083 | 0.20191 | 0.22299 | 4.7 | 22.92
Comm | 0.032279 | 0.089285 | 0.14629 | 19.1 | 10.13
Output | 0.00014548 | 0.00016198 | 0.00017849 | 0.0 | 0.02
Modify | 0.0029024 | 0.0032448 | 0.0035871 | 0.6 | 0.37
Other | | 0.002397 | | | 0.27
Nlocal: 2000 ave 2284 max 1716 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10450 ave 10742 max 10158 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298063 ave 326003 max 270123 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596126
Ave neighs/atom = 149.0315
Neighbor list builds = 25
Dangerous builds = 0
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 4
time weight factor: 1
initial/final maximal load/proc = 0.94269243 0.91089769
initial/final imbalance factor = 1.0640447 1.028157
x cuts: 0 0.47265625 1
y cuts: 0 1
z cuts: 0 1
run 250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
Step Temp E_pair E_mol TotEng Press
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
Loop time of 0.879484 on 2 procs for 250 steps with 4000 atoms
Performance: 122799.292 tau/day, 284.258 timesteps/s, 1.137 Matom-step/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 | 0.52834 | 0.59047 | 0.6526 | 8.1 | 67.14
Neigh | 0.20544 | 0.20695 | 0.20845 | 0.3 | 23.53
Comm | 0.015738 | 0.076296 | 0.13685 | 21.9 | 8.68
Output | 0.00016028 | 0.00017427 | 0.00018825 | 0.0 | 0.02
Modify | 0.0032547 | 0.0033096 | 0.0033644 | 0.1 | 0.38
Other | | 0.002288 | | | 0.26
Nlocal: 2000 ave 2089 max 1911 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10347.5 ave 10639 max 10056 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 299628 ave 327997 max 271259 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 599256
Ave neighs/atom = 149.814
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:02

207
examples/balance/log.3Nov23.balance.clock.static.g++.4 Normal file
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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 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 = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
4 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.000 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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
group fast type 1
2600 atoms in group fast
group slow type 2
1400 atoms in group slow
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
rebalancing time: 0.000 seconds
iteration count = 2
time weight factor: 1
initial/final maximal load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
x cuts: 0 0.25 0.5 0.6875 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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.427 | 3.713 | 4.19 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 0.73733 on 4 procs for 250 steps with 4000 atoms
Performance: 146474.412 tau/day, 339.061 timesteps/s, 1.356 Matom-step/s
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.17561 | 0.32661 | 0.58554 | 29.3 | 44.30
Neigh | 0.082409 | 0.10388 | 0.12511 | 5.7 | 14.09
Comm | 0.022216 | 0.30253 | 0.46162 | 31.8 | 41.03
Output | 0.00014228 | 0.00015708 | 0.00017991 | 0.0 | 0.02
Modify | 0.0015077 | 0.001891 | 0.0022549 | 0.7 | 0.26
Other | | 0.002266 | | | 0.31
Nlocal: 1000 ave 1263 max 712 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost: 8711.5 ave 9045 max 8325 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 149325 ave 275165 max 77227 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Total # of neighbors = 597299
Ave neighs/atom = 149.32475
Neighbor list builds = 23
Dangerous builds = 0
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 3
time weight factor: 1
initial/final maximal load/proc = 0.81065095 0.60308204
initial/final imbalance factor = 1.5281141 1.1368372
x cuts: 0 0.28125 0.46875 0.6171875 1
y cuts: 0 1
z cuts: 0 1
run 250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.788 | 3.909 | 4.194 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 0.574974 on 4 procs for 250 steps with 4000 atoms
Performance: 187834.605 tau/day, 434.802 timesteps/s, 1.739 Matom-step/s
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.22579 | 0.30378 | 0.43857 | 15.5 | 52.83
Neigh | 0.065619 | 0.099114 | 0.13721 | 8.3 | 17.24
Comm | 0.044004 | 0.16804 | 0.24011 | 18.1 | 29.23
Output | 0.0001362 | 0.00015185 | 0.00017014 | 0.0 | 0.03
Modify | 0.001083 | 0.0017628 | 0.0025897 | 1.4 | 0.31
Other | | 0.002125 | | | 0.37
Nlocal: 1000 ave 1467 max 599 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 8613.75 ave 9708 max 7894 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 149356 ave 216864 max 107229 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Total # of neighbors = 597424
Ave neighs/atom = 149.356
Neighbor list builds = 24
Dangerous builds = 0
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 3
time weight factor: 1
initial/final maximal load/proc = 0.62725559 0.55791509
initial/final imbalance factor = 1.2472897 1.109407
x cuts: 0 0.3046875 0.4453125 0.59863281 1
y cuts: 0 1
z cuts: 0 1
run 250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.806 | 3.927 | 4.211 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 0.542284 on 4 procs for 250 steps with 4000 atoms
Performance: 199157.784 tau/day, 461.013 timesteps/s, 1.844 Matom-step/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.27261 | 0.30921 | 0.36016 | 5.7 | 57.02
Neigh | 0.067401 | 0.10933 | 0.15726 | 11.2 | 20.16
Comm | 0.098733 | 0.11963 | 0.17136 | 8.7 | 22.06
Output | 0.00013971 | 0.00015475 | 0.00017256 | 0.0 | 0.03
Modify | 0.00098217 | 0.0017424 | 0.0025707 | 1.6 | 0.32
Other | | 0.002205 | | | 0.41
Nlocal: 1000 ave 1553 max 533 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Nghost: 8745 ave 9835 max 8005 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 149124 ave 181946 max 128563 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Total # of neighbors = 596497
Ave neighs/atom = 149.12425
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:01

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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 2d circle of particles inside a box with LJ walls
variable b index 0
variable x index 50
variable y index 20
variable d index 20
variable v index 5
variable w index 2
units lj
dimension 2
atom_style atomic
boundary f f p
lattice hex 0.85
Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
region box block 0 $x 0 $y -0.5 0.5
region box block 0 50 0 $y -0.5 0.5
region box block 0 50 0 20 -0.5 0.5
create_box 1 box
Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
2 by 1 by 1 MPI processor grid
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 10
create_atoms 1 region circle
Created 361 atoms
using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
create_atoms CPU = 0.001 seconds
mass 1 1.0
velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes
velocity all set 5 $w 0 sum yes
velocity all set 5 2 0 sum yes
pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
comm_style tiled
fix 10 all balance 50 0.9 rcb
#compute 1 all property/atom proc
#variable p atom c_1%10
#dump 2 all custom 50 tmp.dump id v_p x y z
#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
thermo_style custom step temp epair press f_10[3] f_10
thermo 100
timestep 0.001
run 10000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.061 | 3.066 | 3.071 Mbytes
Step Temp E_pair Press f_10[3] f_10
0 25.701528 -29.143179 -1.2407285 2 1.0193906
100 25.842512 -29.285247 0.26525204 1.0193906 1.0027701
200 26.307268 -29.748808 1.8402984 1.0193906 1.0027701
300 26.746717 -30.187064 3.3160966 1.0193906 1.0083102
400 26.877952 -30.317954 5.3251792 1.0304709 1.0027701
500 26.266471 -29.708192 7.9166641 1.0193906 1.0027701
600 26.005495 -29.448014 9.4696736 1.0193906 1.0027701
700 26.321835 -29.763442 8.7529756 1.0304709 1.0027701
800 26.677822 -30.118375 4.840886 1.0193906 1.0027701
900 26.708823 -30.149264 2.8898542 1.0304709 1.0083102
1000 26.373337 -29.814704 1.6422658 1.0193906 1.0027701
1100 25.893585 -29.335362 0.97146057 1.0304709 1.0027701
1200 25.710916 -29.147328 0.80754847 1.0193906 1.0027701
1300 25.76291 -29.201881 0.88170364 1.0304709 1.0027701
1400 26.080337 -29.52159 1.2169926 1.0304709 1.0083102
1500 26.473221 -29.914282 2.3873969 1.0304709 1.0027701
1600 26.738055 -30.178413 4.1057361 1.0304709 1.0027701
1700 26.589182 -30.030057 6.6930875 1.0304709 1.0083102
1800 26.122828 -29.565007 8.897304 1.0304709 1.0027701
1900 26.16025 -29.602425 8.4722268 1.0304709 1.0083102
2000 26.510754 -29.951778 6.6913672 1.0304709 1.0027701
2100 26.732291 -30.172707 4.1328654 1.0193906 1.0083102
2200 26.479423 -29.92049 2.3106996 1.0193906 1.0027701
2300 26.058035 -29.500247 1.2582222 1.0193906 1.0027701
2400 25.732051 -29.175166 0.54231521 1.0304709 1.0083102
2500 25.733864 -29.176523 0.66714018 1.0193906 1.0083102
2600 25.990734 -29.433139 1.2035223 1.0304709 1.0027701
2700 26.383788 -29.82468 2.162696 1.0193906 1.0027701
2800 26.679604 -30.120134 3.6992506 1.0193906 1.0083102
2900 26.600714 -30.041505 5.7237864 1.0304709 1.0027701
3000 26.250766 -29.692594 7.9725502 1.0304709 1.0027701
3100 26.121363 -29.563584 8.9373309 1.0193906 1.0027701
3200 26.477192 -29.918373 7.1092175 1.0193906 1.0027701
3300 26.689536 -30.129977 4.5776139 1.0304709 1.0027701
3400 26.586629 -30.026764 2.7417726 1.0304709 1.0027701
3500 26.220686 -29.659572 1.6498578 1.0304709 1.0027701
3600 25.866231 -29.300814 1.1210814 1.0193906 1.0027701
3700 25.659205 -29.142497 0.88115023 1.0193906 1.0027701
3800 25.68947 -29.145676 1.4621172 1.0304709 1.0027701
3900 25.842813 -29.305171 2.6326543 1.0304709 1.0027701
4000 25.919278 -29.470226 4.5283838 1.0304709 1.0027701
4100 24.903798 -28.514051 8.027658 1.0304709 1.0027701
4200 23.423542 -27.070178 11.619766 1.0304709 1.0083102
4300 22.043492 -25.928725 13.445594 1.0304709 1.0083102
4400 22.154748 -25.970203 12.572064 1.0304709 1.0027701
4500 23.469652 -27.084691 9.6953414 1.0249307 1.0083102
4600 23.645224 -27.247805 6.5087935 1.0249307 1.0027701
4700 23.449403 -26.921826 3.8388213 1.0249307 1.0027701
4800 22.978713 -26.375077 2.2105686 1.0249307 1.0027701
4900 22.547461 -25.880668 1.6287577 1.0138504 1.0083102
5000 22.34432 -25.632296 1.3146711 1.0304709 1.0083102
5100 21.859416 -25.132381 1.4466766 1.0138504 1.0083102
5200 21.854255 -25.131546 1.6303448 1.0138504 1.0027701
5300 21.425171 -24.876722 2.6133634 1.0027701 1.0027701
5400 19.687643 -23.234478 5.4446821 1.0138504 1.0027701
5500 18.102224 -21.98985 7.8007647 1.0138504 1.0027701
5600 17.402396 -21.218157 8.8854058 1.0138504 1.0027701
5700 17.49995 -21.430274 8.8193841 1.0083102 1.0083102
5800 18.01284 -21.490424 8.2097589 1.0083102 1.0083102
5900 17.565819 -21.169657 7.3645475 1.0027701 1.0027701
6000 17.002407 -20.455432 8.0176011 1.0083102 1.0083102
6100 17.527412 -20.899213 6.0280989 1.0027701 1.0027701
6200 17.068329 -20.522823 5.4665249 1.0027701 1.0027701
6300 16.424762 -19.676043 5.1320371 1.0027701 1.0027701
6400 16.186199 -19.427212 4.3019107 1.0027701 1.0027701
6500 15.691963 -18.890331 3.8910044 1.0027701 1.0027701
6600 15.525701 -18.788954 3.5106407 1.0083102 1.0083102
6700 15.641437 -18.744896 2.9139189 1.0027701 1.0083102
6800 15.656899 -18.774587 2.1876061 1.0138504 1.0027701
6900 15.094185 -18.163325 2.3500048 1.0138504 1.0027701
7000 14.991269 -18.044483 2.5047107 1.0249307 1.0027701
7100 14.727757 -17.740443 2.0066013 1.0138504 1.0027701
7200 14.32011 -17.413392 1.5370313 1.0083102 1.0027701
7300 14.153835 -17.154266 2.2823938 1.0138504 1.0027701
7400 13.644555 -16.662895 2.1522299 1.0083102 1.0083102
7500 14.14831 -17.129791 1.5888858 1.0138504 1.0027701
7600 13.625238 -16.591406 1.4121129 1.0138504 1.0027701
7700 13.471137 -16.441146 1.3192621 1.0193906 1.0083102
7800 13.262113 -16.221083 1.516185 1.0083102 1.0027701
7900 13.146175 -16.128839 1.6154309 1.0193906 1.0027701
8000 13.030735 -15.972746 1.5756469 1.0083102 1.0027701
8100 12.742337 -15.790849 1.5660957 1.0138504 1.0027701
8200 13.111618 -16.038849 1.4662027 1.0027701 1.0083102
8300 12.847359 -15.82086 1.9249118 1.0138504 1.0027701
8400 13.136509 -16.066829 1.6715045 1.0138504 1.0027701
8500 12.929796 -15.955279 1.1388437 1.0083102 1.0027701
8600 13.000263 -15.983556 1.5854841 1.0083102 1.0027701
8700 12.524346 -15.443794 1.8406232 1.0083102 1.0027701
8800 12.718004 -15.691429 1.4077935 1.0193906 1.0027701
8900 12.98278 -15.92931 1.5950893 1.0083102 1.0027701
9000 12.444974 -15.506365 1.6085567 1.0249307 1.0027701
9100 12.5341 -15.471682 1.6458191 1.0027701 1.0027701
9200 12.411742 -15.374927 1.7423964 1.0027701 1.0027701
9300 12.613 -15.543866 1.6002664 1.0027701 1.0027701
9400 12.315079 -15.231839 1.7207652 1.0138504 1.0027701
9500 12.49493 -15.406632 1.5330057 1.0138504 1.0027701
9600 12.332602 -15.240282 1.2401605 1.0027701 1.0027701
9700 11.894396 -14.794216 1.4072165 1.0083102 1.0027701
9800 12.140847 -15.113816 1.6174151 1.0027701 1.0083102
9900 12.326936 -15.241095 1.2077951 1.0083102 1.0027701
10000 12.212835 -15.106252 1.2704949 1.0083102 1.0027701
Loop time of 0.177325 on 2 procs for 10000 steps with 361 atoms
Performance: 4872405.392 tau/day, 56393.581 timesteps/s, 20.358 Matom-step/s
96.7% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.082172 | 0.083041 | 0.08391 | 0.3 | 46.83
Neigh | 0.025221 | 0.025625 | 0.026029 | 0.3 | 14.45
Comm | 0.022461 | 0.026564 | 0.030666 | 2.5 | 14.98
Output | 0.00084416 | 0.00098787 | 0.0011316 | 0.0 | 0.56
Modify | 0.024707 | 0.025096 | 0.025485 | 0.2 | 14.15
Other | | 0.01601 | | | 9.03
Nlocal: 180.5 ave 181 max 180 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 38 ave 44 max 32 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 1018.5 ave 1032 max 1005 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 2037
Ave neighs/atom = 5.6426593
Neighbor list builds = 987
Dangerous builds = 0
Total wall time: 0:00:00

213
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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 2d circle of particles inside a box with LJ walls
variable b index 0
variable x index 50
variable y index 20
variable d index 20
variable v index 5
variable w index 2
units lj
dimension 2
atom_style atomic
boundary f f p
lattice hex 0.85
Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
region box block 0 $x 0 $y -0.5 0.5
region box block 0 50 0 $y -0.5 0.5
region box block 0 50 0 20 -0.5 0.5
create_box 1 box
Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
2 by 2 by 1 MPI processor grid
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
region circle sphere 11 6.7735026918962581988 0.0 10
create_atoms 1 region circle
Created 361 atoms
using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
create_atoms CPU = 0.000 seconds
mass 1 1.0
velocity all create 0.5 87287 loop geom
velocity all set $v $w 0 sum yes
velocity all set 5 $w 0 sum yes
velocity all set 5 2 0 sum yes
pair_style lj/cut 2.5
pair_coeff 1 1 10.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
comm_style tiled
fix 10 all balance 50 0.9 rcb
#compute 1 all property/atom proc
#variable p atom c_1%10
#dump 2 all custom 50 tmp.dump id v_p x y z
#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
thermo_style custom step temp epair press f_10[3] f_10
thermo 100
timestep 0.001
run 10000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 42 29 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.042 | 3.048 | 3.06 Mbytes
Step Temp E_pair Press f_10[3] f_10
0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316
100 25.842512 -29.285247 0.26525204 1.0526316 1.0083102
200 26.307268 -29.748808 1.8402984 1.0526316 1.0083102
300 26.746717 -30.187064 3.3160966 1.0526316 1.0083102
400 26.877952 -30.317954 5.3251792 1.0526316 1.0083102
500 26.266471 -29.708192 7.9166641 1.0526316 1.0304709
600 26.005495 -29.448014 9.4696736 1.0526316 1.0083102
700 26.321835 -29.763442 8.7529756 1.0526316 1.0193906
800 26.677822 -30.118375 4.840886 1.0526316 1.0083102
900 26.708823 -30.149264 2.8898542 1.0526316 1.0193906
1000 26.373337 -29.814704 1.6422658 1.0526316 1.0083102
1100 25.893585 -29.335362 0.97146057 1.0526316 1.0083102
1200 25.710916 -29.147328 0.80754847 1.0526316 1.0193906
1300 25.76291 -29.201881 0.88170364 1.0858726 1.0193906
1400 26.080337 -29.52159 1.2169926 1.0526316 1.0083102
1500 26.473221 -29.914282 2.3873969 1.0969529 1.0304709
1600 26.738055 -30.178413 4.1057361 1.0526316 1.0083102
1700 26.589182 -30.030057 6.6930875 1.0526316 1.0193906
1800 26.122828 -29.565007 8.897304 1.0526316 1.0083102
1900 26.16025 -29.602425 8.4722268 1.0969529 1.0083102
2000 26.510754 -29.951778 6.6913672 1.0969529 1.0083102
2100 26.732291 -30.172707 4.1328654 1.0526316 1.0304709
2200 26.479423 -29.92049 2.3106996 1.0526316 1.0083102
2300 26.058035 -29.500247 1.2582222 1.0526316 1.0193906
2400 25.732051 -29.175166 0.54231521 1.0526316 1.0304709
2500 25.733864 -29.176523 0.66714018 1.0526316 1.0083102
2600 25.990734 -29.433139 1.2035223 1.0526316 1.0083102
2700 26.383788 -29.82468 2.162696 1.0526316 1.0083102
2800 26.679604 -30.120134 3.6992506 1.0526316 1.0304709
2900 26.600714 -30.041505 5.7237864 1.0526316 1.0083102
3000 26.250766 -29.692594 7.9725502 1.0526316 1.0083102
3100 26.121363 -29.563584 8.9373309 1.0526316 1.0083102
3200 26.477192 -29.918373 7.1092175 1.0526316 1.0083102
3300 26.689536 -30.129977 4.5776139 1.0969529 1.0304709
3400 26.586629 -30.026764 2.7417726 1.0969529 1.0083102
3500 26.220686 -29.659572 1.6498578 1.0969529 1.0083102
3600 25.866231 -29.300814 1.1210814 1.0526316 1.0304709
3700 25.659205 -29.142497 0.88115023 1.0526316 1.0083102
3800 25.68947 -29.145676 1.4621172 1.0969529 1.0304709
3900 25.842813 -29.305171 2.6326543 1.0969529 1.0083102
4000 25.919278 -29.470226 4.5283838 1.0969529 1.0083102
4100 24.903798 -28.514051 8.027658 1.0526316 1.0083102
4200 23.423542 -27.070178 11.619766 1.0858726 1.0193906
4300 22.043492 -25.928725 13.445594 1.0858726 1.0083102
4400 22.154748 -25.970203 12.572064 1.0415512 1.0083102
4500 23.469652 -27.084691 9.6953414 1.0415512 1.0193906
4600 23.645224 -27.247805 6.5087935 1.0526316 1.0083102
4700 23.449403 -26.921826 3.8388213 1.0415512 1.0193906
4800 22.978713 -26.375077 2.2105686 1.0304709 1.0193906
4900 22.547461 -25.880668 1.6287577 1.0415512 1.0193906
5000 22.34432 -25.632296 1.3146711 1.0415512 1.0083102
5100 21.859416 -25.132381 1.4466766 1.0193906 1.0304709
5200 21.854255 -25.131546 1.6303448 1.0193906 1.0083102
5300 21.425171 -24.876722 2.6133634 1.0193906 1.0193906
5400 19.687643 -23.234478 5.4446821 1.0193906 1.0193906
5500 18.102224 -21.98985 7.8007647 1.0193906 1.0083102
5600 17.402396 -21.218157 8.8854058 1.0193906 1.0083102
5700 17.49995 -21.430274 8.8193838 1.0193906 1.0083102
5800 18.012839 -21.490423 8.2097596 1.0083102 1.0083102
5900 17.565818 -21.169657 7.3645466 1.0304709 1.0083102
6000 17.00239 -20.455416 8.0176192 1.0304709 1.0193906
6100 17.527455 -20.899259 6.0280748 1.0193906 1.0083102
6200 17.068393 -20.522944 5.4664014 1.0083102 1.0083102
6300 16.424576 -19.675908 5.13206 1.0083102 1.0193906
6400 16.18682 -19.428005 4.2994462 1.0083102 1.0083102
6500 15.692498 -18.890361 3.8912337 1.0193906 1.0083102
6600 15.543565 -18.808306 3.4752832 1.0637119 1.0083102
6700 15.657432 -18.758221 2.9143187 1.0415512 1.0083102
6800 15.730059 -18.834511 2.1741976 1.0193906 1.0083102
6900 14.954711 -18.033715 2.4588698 1.0415512 1.0083102
7000 15.332203 -18.367577 2.1869698 1.0415512 1.0193906
7100 14.54279 -17.554326 2.1617263 1.0304709 1.0193906
7200 14.485747 -17.494113 1.362177 1.0193906 1.0193906
7300 14.266906 -17.269915 1.6961885 1.0193906 1.0083102
7400 13.635947 -16.654801 2.1133026 1.0193906 1.0193906
7500 14.029933 -17.022405 1.6716246 1.0193906 1.0083102
7600 14.119782 -17.107927 1.516669 1.0304709 1.0083102
7700 14.0984 -17.079131 1.6226374 1.0193906 1.0193906
7800 13.895083 -16.873848 1.6965546 1.0083102 1.0193906
7900 13.55953 -16.536866 1.9893454 1.0193906 1.0083102
8000 13.649101 -16.633977 1.4873767 1.0526316 1.0083102
8100 13.534848 -16.5239 1.5030254 1.0304709 1.0083102
8200 13.039311 -16.021896 1.9003186 1.0083102 1.0083102
8300 13.212394 -16.15257 1.6325076 1.0304709 1.0083102
8400 12.719582 -15.761108 1.7061831 1.0193906 1.0193906
8500 12.954096 -15.962673 1.2631089 1.0193906 1.0193906
8600 12.583443 -15.65611 1.3899368 1.0083102 1.0083102
8700 12.678764 -15.710348 1.0530056 1.0304709 1.0083102
8800 12.740618 -15.660427 1.5864512 1.0193906 1.0083102
8900 12.249135 -15.232792 1.624414 1.0304709 1.0193906
9000 12.500318 -15.426035 1.1440223 1.0193906 1.0083102
9100 12.322373 -15.221333 1.5141173 1.0193906 1.0083102
9200 12.259837 -15.16384 1.4848297 1.0193906 1.0083102
9300 11.928997 -14.955513 1.3933259 1.0193906 1.0083102
9400 12.08076 -14.972026 1.6436388 1.0415512 1.0083102
9500 12.059618 -14.952921 1.6617096 1.0083102 1.0304709
9600 11.840796 -14.759488 1.6735572 1.0304709 1.0083102
9700 11.781829 -14.678411 1.6633417 1.0083102 1.0083102
9800 11.947375 -14.931443 1.6695696 1.0083102 1.0193906
9900 12.031986 -14.904841 0.97065132 1.0193906 1.0083102
10000 11.564772 -14.48025 1.627038 1.0304709 1.0083102
Loop time of 0.161375 on 4 procs for 10000 steps with 361 atoms
Performance: 5353997.284 tau/day, 61967.561 timesteps/s, 22.370 Matom-step/s
86.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.04238 | 0.045072 | 0.04897 | 1.3 | 27.93
Neigh | 0.01265 | 0.013679 | 0.014709 | 0.6 | 8.48
Comm | 0.043614 | 0.054438 | 0.062719 | 3.0 | 33.73
Output | 0.00097457 | 0.0010711 | 0.0012879 | 0.4 | 0.66
Modify | 0.022286 | 0.022773 | 0.023314 | 0.3 | 14.11
Other | | 0.02434 | | | 15.08
Nlocal: 90.25 ave 91 max 89 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Nghost: 42.75 ave 70 max 26 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Neighs: 492.5 ave 588 max 427 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 1970
Ave neighs/atom = 5.4570637
Neighbor list builds = 1087
Dangerous builds = 0
Total wall time: 0:00:00

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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 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 = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.001 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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
group fast type 1
2600 atoms in group fast
group slow type 2
1400 atoms in group slow
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
rebalancing time: 0.001 seconds
iteration count = 1
group weights: fast=1 slow=1
initial/final maximal load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 1
y cuts: 0 1
z cuts: 0 1
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor}
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.434 | 4.625 | 4.816 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
Loop time of 0.925475 on 2 procs for 250 steps with 4000 atoms
Performance: 116696.804 tau/day, 270.131 timesteps/s, 1.081 Matom-step/s
99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.49759 | 0.59065 | 0.68371 | 12.1 | 63.82
Neigh | 0.20391 | 0.21106 | 0.21821 | 1.6 | 22.81
Comm | 0.016226 | 0.11642 | 0.21661 | 29.4 | 12.58
Output | 0.00014767 | 0.00016136 | 0.00017504 | 0.0 | 0.02
Modify | 0.0049562 | 0.0049875 | 0.0050188 | 0.0 | 0.54
Other | | 0.002194 | | | 0.24
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost: 10441 ave 10457 max 10425 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298332 ave 349156 max 247508 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596664
Ave neighs/atom = 149.166
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:00

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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 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 = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
4 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.000 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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
group fast type 1
2600 atoms in group fast
group slow type 2
1400 atoms in group slow
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
rebalancing time: 0.000 seconds
iteration count = 2
group weights: fast=1 slow=1
initial/final maximal load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
x cuts: 0 0.25 0.5 0.6875 1
y cuts: 0 1
z cuts: 0 1
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor}
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.567 | 3.949 | 4.33 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 0.805708 on 4 procs for 250 steps with 4000 atoms
Performance: 134043.547 tau/day, 310.286 timesteps/s, 1.241 Matom-step/s
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.14028 | 0.36957 | 0.61955 | 31.5 | 45.87
Neigh | 0.11839 | 0.13333 | 0.14552 | 3.2 | 16.55
Comm | 0.034173 | 0.29629 | 0.5404 | 37.3 | 36.77
Output | 0.00016223 | 0.00017113 | 0.00019287 | 0.0 | 0.02
Modify | 0.0041243 | 0.0042239 | 0.0043322 | 0.1 | 0.52
Other | | 0.002124 | | | 0.26
Nlocal: 1000 ave 1001 max 999 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 8727 ave 8761 max 8674 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Neighs: 149349 ave 260848 max 51191 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Total # of neighbors = 597396
Ave neighs/atom = 149.349
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:00

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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 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 = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.001 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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 5 1.1 # out unweighted.txt
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
rebalancing time: 0.001 seconds
iteration count = 1
initial/final maximal load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 1
y cuts: 0 1
z cuts: 0 1
balance 1.0 x uniform
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 0
initial/final maximal load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 1
y cuts: 0 1
z cuts: 0 1
variable weight atom (type==1)*1.0+(type==2)*v_factor
balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 1
weight variable: weight
initial/final maximal load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 1
y cuts: 0 1
z cuts: 0 1
balance 1.0 x uniform
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 0
initial/final maximal load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 1
y cuts: 0 1
z cuts: 0 1
group fast type 1
2600 atoms in group fast
group slow type 2
1400 atoms in group slow
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 1
group weights: fast=1 slow=1
initial/final maximal load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.485 | 4.675 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1 -6.9453205 0 -5.4456955 -5.6812358
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
200 0.536665 -6.2530113 0 -5.448215 -1.933468
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
Loop time of 1.07049 on 2 procs for 250 steps with 4000 atoms
Performance: 100888.200 tau/day, 233.537 timesteps/s, 934.150 katom-step/s
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.55726 | 0.68002 | 0.80278 | 14.9 | 63.52
Neigh | 0.21838 | 0.23004 | 0.2417 | 2.4 | 21.49
Comm | 0.01941 | 0.15387 | 0.28832 | 34.3 | 14.37
Output | 0.00017519 | 0.00021161 | 0.00024802 | 0.0 | 0.02
Modify | 0.0036966 | 0.0037375 | 0.0037784 | 0.1 | 0.35
Other | | 0.002623 | | | 0.25
Nlocal: 2000 ave 2051 max 1949 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10443 ave 10506 max 10380 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298332 ave 363449 max 233215 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596664
Ave neighs/atom = 149.166
Neighbor list builds = 24
Dangerous builds = 0
Total wall time: 0:00:01

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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 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 = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
4 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.000 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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 5 1.1 # out unweighted.txt
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
rebalancing time: 0.000 seconds
iteration count = 2
initial/final maximal load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
x cuts: 0 0.25 0.5 0.6875 1
y cuts: 0 1
z cuts: 0 1
balance 1.0 x uniform
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 0
initial/final maximal load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
x cuts: 0 0.25 0.5 0.75 1
y cuts: 0 1
z cuts: 0 1
variable weight atom (type==1)*1.0+(type==2)*v_factor
balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 2
weight variable: weight
initial/final maximal load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
x cuts: 0 0.25 0.5 0.6875 1
y cuts: 0 1
z cuts: 0 1
balance 1.0 x uniform
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 0
initial/final maximal load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
x cuts: 0 0.25 0.5 0.75 1
y cuts: 0 1
z cuts: 0 1
group fast type 1
2600 atoms in group fast
group slow type 2
1400 atoms in group slow
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 2
group weights: fast=1 slow=1
initial/final maximal load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
x cuts: 0 0.25 0.5 0.6875 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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.427 | 3.713 | 4.19 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 0.927365 on 4 procs for 250 steps with 4000 atoms
Performance: 116459.057 tau/day, 269.581 timesteps/s, 1.078 Matom-step/s
98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.24625 | 0.41858 | 0.73449 | 30.7 | 45.14
Neigh | 0.10809 | 0.14016 | 0.16724 | 6.7 | 15.11
Comm | 0.025406 | 0.36335 | 0.55279 | 34.1 | 39.18
Output | 0.00017675 | 0.00019894 | 0.00022697 | 0.0 | 0.02
Modify | 0.0016956 | 0.0023554 | 0.0031138 | 1.1 | 0.25
Other | | 0.002723 | | | 0.29
Nlocal: 1000 ave 1263 max 712 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost: 8711.5 ave 9045 max 8325 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 149325 ave 275165 max 77227 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Total # of neighbors = 597299
Ave neighs/atom = 149.32475
Neighbor list builds = 23
Dangerous builds = 0
Total wall time: 0:00:00

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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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 = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.001 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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 ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Dispersion G vector (1/distance)= 0.1
Dispersion grid = 2 2 2
Dispersion stencil order = 5
Dispersion estimated absolute RMS force accuracy = 1.0125082
Dispersion estimated relative force accuracy = 1.0125082
using double precision FFTW3
3d grid and FFT values/proc = 294 4
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.847 | 5.016 | 5.184 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 48.601438 0 68.403376 134.97484 4738.2137
300 12.062011 50.642183 0 68.730677 133.27085 4738.2137
350 14.102561 50.203717 0 71.35227 143.56297 4738.2137
400 12.040871 50.230441 0 68.287232 132.11937 4738.2137
450 13.381968 51.111601 0 71.179535 144.53303 4738.2137
500 12.899157 50.248902 0 69.5928 136.59639 4738.2137
Loop time of 3.74212 on 2 procs for 500 steps with 4000 atoms
Performance: 57721.346 tau/day, 133.614 timesteps/s, 534.457 katom-step/s
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.6146 | 1.7284 | 1.8423 | 8.7 | 46.19
Kspace | 0.56305 | 0.61569 | 0.66833 | 6.7 | 16.45
Neigh | 1.2338 | 1.3029 | 1.372 | 6.1 | 34.82
Comm | 0.059727 | 0.067883 | 0.076039 | 3.1 | 1.81
Output | 0.00031007 | 0.00033894 | 0.0003678 | 0.0 | 0.01
Modify | 0.020232 | 0.020653 | 0.021073 | 0.3 | 0.55
Other | | 0.006259 | | | 0.17
Nlocal: 2000 ave 2314 max 1686 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 9546 ave 9663 max 9429 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 254558 ave 277593 max 231523 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 509116
Ave neighs/atom = 127.279
Neighbor list builds = 124
Dangerous builds = 97
Total wall time: 0:00:03

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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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 = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
4 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.000 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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 ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Dispersion G vector (1/distance)= 0.1
Dispersion grid = 2 2 2
Dispersion stencil order = 5
Dispersion estimated absolute RMS force accuracy = 1.0125082
Dispersion estimated relative force accuracy = 1.0125082
using double precision FFTW3
3d grid and FFT values/proc = 294 4
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.293 | 4.424 | 4.655 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 12.620066 50.328874 0 69.25424 132.46908 4738.2137
350 14.514428 50.102816 0 71.869016 143.37224 4738.2137
400 12.348652 49.810405 0 68.328752 130.3274 4738.2137
450 13.800185 50.987433 0 71.682536 144.38181 4738.2137
500 13.255019 50.64398 0 70.521538 138.24387 4738.2137
Loop time of 3.81152 on 4 procs for 500 steps with 4000 atoms
Performance: 56670.269 tau/day, 131.181 timesteps/s, 524.725 katom-step/s
98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.55832 | 1.1319 | 1.6826 | 48.2 | 29.70
Kspace | 0.40554 | 1.6212 | 2.7162 | 80.5 | 42.53
Neigh | 0.25726 | 0.85075 | 1.6088 | 63.7 | 22.32
Comm | 0.079895 | 0.17554 | 0.24986 | 17.5 | 4.61
Output | 0.00035922 | 0.00041828 | 0.00044719 | 0.0 | 0.01
Modify | 0.02199 | 0.024073 | 0.026861 | 1.3 | 0.63
Other | | 0.007582 | | | 0.20
Nlocal: 1000 ave 1995 max 227 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 7601 ave 9326 max 5900 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 127284 ave 212972 max 45553 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 509136
Ave neighs/atom = 127.284
Neighbor list builds = 124
Dangerous builds = 97
Total wall time: 0:00:03

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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt
units lj
atom_style atomic
processors * 1 1
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.001 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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
fix 0 all balance 50 1.0 shift x 5 1.0 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.mp4 c_p type # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
thermo 50
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
Per MPI rank memory allocation (min/avg/max) = 4.559 | 4.75 | 4.941 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 2.06018 on 2 procs for 500 steps with 4000 atoms
Performance: 104845.132 tau/day, 242.697 timesteps/s, 970.788 katom-step/s
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.2219 | 1.3634 | 1.505 | 12.1 | 66.18
Neigh | 0.49695 | 0.4983 | 0.49965 | 0.2 | 24.19
Comm | 0.041095 | 0.18389 | 0.32669 | 33.3 | 8.93
Output | 0.00032321 | 0.00035487 | 0.00038653 | 0.0 | 0.02
Modify | 0.0084967 | 0.0087312 | 0.0089658 | 0.3 | 0.42
Other | | 0.005469 | | | 0.27
Nlocal: 2000 ave 2056 max 1944 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10457.5 ave 10508 max 10407 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298070 ave 333007 max 263132 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596139
Ave neighs/atom = 149.03475
Neighbor list builds = 51
Dangerous builds = 0
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.758 | 4.945 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 2.04735 on 2 procs for 500 steps with 4000 atoms
Performance: 105502.372 tau/day, 244.218 timesteps/s, 976.874 katom-step/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 | 1.2217 | 1.3603 | 1.4989 | 11.9 | 66.44
Neigh | 0.49705 | 0.49793 | 0.49882 | 0.1 | 24.32
Comm | 0.036988 | 0.17466 | 0.31233 | 32.9 | 8.53
Output | 0.00031921 | 0.00035316 | 0.00038711 | 0.0 | 0.02
Modify | 0.0084606 | 0.0086808 | 0.0089009 | 0.2 | 0.42
Other | | 0.005397 | | | 0.26
Nlocal: 2000 ave 2049 max 1951 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10389 ave 10436 max 10342 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 300836 ave 335987 max 265684 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 601671
Ave neighs/atom = 150.41775
Neighbor list builds = 51
Dangerous builds = 0
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.758 | 4.945 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 0.5421844 -6.2574683 0 -5.444395 -1.7901189 4738.2137
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
Loop time of 2.06014 on 2 procs for 500 steps with 4000 atoms
Performance: 104847.028 tau/day, 242.701 timesteps/s, 970.806 katom-step/s
99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.2169 | 1.3632 | 1.5094 | 12.5 | 66.17
Neigh | 0.49211 | 0.49613 | 0.50014 | 0.6 | 24.08
Comm | 0.03623 | 0.18643 | 0.33662 | 34.8 | 9.05
Output | 0.00030992 | 0.00034406 | 0.00037821 | 0.0 | 0.02
Modify | 0.0085349 | 0.0086823 | 0.0088298 | 0.2 | 0.42
Other | | 0.005411 | | | 0.26
Nlocal: 2000 ave 2034 max 1966 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10386 ave 10936 max 9836 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 302958 ave 337188 max 268729 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 605917
Ave neighs/atom = 151.47925
Neighbor list builds = 51
Dangerous builds = 0
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.758 | 4.945 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
1550 0.53713593 -6.2504069 0 -5.4449044 -1.764709 4738.2137
1600 0.54679556 -6.2646482 0 -5.4446599 -1.8115775 4738.2137
1650 0.53806577 -6.2519006 0 -5.4450037 -1.7409142 4738.2137
1700 0.5347951 -6.2468962 0 -5.4449041 -1.7162331 4738.2137
1750 0.53714568 -6.2506577 0 -5.4451406 -1.7340499 4738.2137
1800 0.52749839 -6.2358664 0 -5.4448167 -1.6874961 4738.2137
1850 0.54585956 -6.2629394 0 -5.4443547 -1.7758764 4738.2137
1900 0.53010831 -6.2387561 0 -5.4437925 -1.6381825 4738.2137
1950 0.54288557 -6.2583073 0 -5.4441826 -1.7368524 4738.2137
2000 0.52765923 -6.2348572 0 -5.4435663 -1.5588839 4738.2137
Loop time of 2.11629 on 2 procs for 500 steps with 4000 atoms
Performance: 102065.604 tau/day, 236.263 timesteps/s, 945.052 katom-step/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 | 1.2677 | 1.4112 | 1.5546 | 12.1 | 66.68
Neigh | 0.50555 | 0.50815 | 0.51076 | 0.4 | 24.01
Comm | 0.036017 | 0.18186 | 0.3277 | 34.2 | 8.59
Output | 0.00034146 | 0.00036996 | 0.00039846 | 0.0 | 0.02
Modify | 0.0089519 | 0.0090956 | 0.0092392 | 0.2 | 0.43
Other | | 0.005624 | | | 0.27
Nlocal: 2000 ave 2031 max 1969 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10334 ave 10921 max 9747 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 303988 ave 338808 max 269168 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 607976
Ave neighs/atom = 151.994
Neighbor list builds = 51
Dangerous builds = 0
Total wall time: 0:00:08

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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt
units lj
atom_style atomic
processors * 1 1
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
4 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.000 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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
fix 0 all balance 50 1.0 shift x 5 1.0 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.mp4 c_p type # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
thermo 50
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
Per MPI rank memory allocation (min/avg/max) = 3.692 | 4.073 | 4.455 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
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 1.55023 on 4 procs for 500 steps with 4000 atoms
Performance: 139333.812 tau/day, 322.532 timesteps/s, 1.290 Matom-step/s
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.71992 | 0.87383 | 0.98696 | 11.0 | 56.37
Neigh | 0.21071 | 0.30874 | 0.44041 | 17.8 | 19.92
Comm | 0.32187 | 0.35451 | 0.38467 | 4.4 | 22.87
Output | 0.00037371 | 0.00042 | 0.00044758 | 0.0 | 0.03
Modify | 0.0049391 | 0.0063638 | 0.0082893 | 1.8 | 0.41
Other | | 0.006361 | | | 0.41
Nlocal: 1000 ave 1549 max 605 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8755 ave 9851 max 8071 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 149308 ave 164554 max 128538 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 597231
Ave neighs/atom = 149.30775
Neighbor list builds = 50
Dangerous builds = 0
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.099 | 4.288 | 4.477 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
Loop time of 1.67278 on 4 procs for 500 steps with 4000 atoms
Performance: 129126.174 tau/day, 298.903 timesteps/s, 1.196 Matom-step/s
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.84049 | 0.96125 | 1.0434 | 8.0 | 57.46
Neigh | 0.23438 | 0.35614 | 0.5167 | 20.4 | 21.29
Comm | 0.28073 | 0.34108 | 0.41025 | 9.1 | 20.39
Output | 0.00039366 | 0.00043302 | 0.00046464 | 0.0 | 0.03
Modify | 0.0050479 | 0.006849 | 0.0091921 | 2.2 | 0.41
Other | | 0.007028 | | | 0.42
Nlocal: 1000 ave 1569 max 595 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8715.25 ave 9779 max 8018 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 150170 ave 163282 max 132114 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 600678
Ave neighs/atom = 150.1695
Neighbor list builds = 53
Dangerous builds = 0
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.099 | 4.288 | 4.477 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
Loop time of 1.66639 on 4 procs for 500 steps with 4000 atoms
Performance: 129621.198 tau/day, 300.049 timesteps/s, 1.200 Matom-step/s
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.8486 | 0.96611 | 1.1004 | 9.8 | 57.98
Neigh | 0.22624 | 0.34016 | 0.49564 | 19.9 | 20.41
Comm | 0.3065 | 0.34614 | 0.41937 | 7.4 | 20.77
Output | 0.00040364 | 0.00043928 | 0.00051275 | 0.0 | 0.03
Modify | 0.0049921 | 0.0067008 | 0.008971 | 2.1 | 0.40
Other | | 0.00684 | | | 0.41
Nlocal: 1000 ave 1543 max 605 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8704.5 ave 9803 max 7983 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 150494 ave 166334 max 129306 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 601974
Ave neighs/atom = 150.4935
Neighbor list builds = 51
Dangerous builds = 0
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.099 | 4.288 | 4.477 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
1550 0.55327018 -6.2750126 0 -5.4453148 -1.9506585 4738.2137
1600 0.54419004 -6.2612622 0 -5.4451812 -1.8559437 4738.2137
1650 0.54710034 -6.2661938 0 -5.4457484 -1.8882763 4738.2137
1700 0.53665691 -6.2504958 0 -5.4457117 -1.8068009 4738.2137
1750 0.5486471 -6.2681127 0 -5.4453478 -1.8662656 4738.2137
1800 0.54476222 -6.2615086 0 -5.4445695 -1.8352838 4738.2137
1850 0.54143048 -6.2555517 0 -5.443609 -1.8005726 4738.2137
1900 0.53992511 -6.254136 0 -5.4444508 -1.7768715 4738.2137
1950 0.54665895 -6.2640958 0 -5.4443124 -1.7946993 4738.2137
2000 0.5455751 -6.2625337 0 -5.4443756 -1.8072242 4738.2137
Loop time of 1.69092 on 4 procs for 500 steps with 4000 atoms
Performance: 127741.463 tau/day, 295.698 timesteps/s, 1.183 Matom-step/s
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.85108 | 0.9612 | 1.0789 | 9.0 | 56.85
Neigh | 0.2452 | 0.37468 | 0.5456 | 20.7 | 22.16
Comm | 0.27839 | 0.34103 | 0.42333 | 9.0 | 20.17
Output | 0.00038835 | 0.00042678 | 0.00046578 | 0.0 | 0.03
Modify | 0.0049259 | 0.0067032 | 0.0090783 | 2.2 | 0.40
Other | | 0.006874 | | | 0.41
Nlocal: 1000 ave 1539 max 607 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8677 ave 9837 max 7981 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Neighs: 151655 ave 168263 max 129443 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 606619
Ave neighs/atom = 151.65475
Neighbor list builds = 56
Dangerous builds = 0
Total wall time: 0:00:06

146
examples/balance/log.3Nov23.balance.neigh.rcb.g++.2 Normal file
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@ -0,0 +1,146 @@
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt
units lj
atom_style atomic
processors * 1 1
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.001 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.329 | 4.52 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
Loop time of 0.963489 on 2 procs for 250 steps with 4000 atoms
Performance: 112092.660 tau/day, 259.474 timesteps/s, 1.038 Matom-step/s
97.7% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.64566 | 0.66162 | 0.67758 | 2.0 | 68.67
Neigh | 0.23969 | 0.24019 | 0.24069 | 0.1 | 24.93
Comm | 0.037375 | 0.052867 | 0.068358 | 6.7 | 5.49
Output | 0.0001635 | 0.00017861 | 0.00019372 | 0.0 | 0.02
Modify | 0.0055964 | 0.0056409 | 0.0056853 | 0.1 | 0.59
Other | | 0.002991 | | | 0.31
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost: 10412.5 ave 10414 max 10411 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298332 ave 299797 max 296867 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596664
Ave neighs/atom = 149.166
Neighbor list builds = 25
Dangerous builds = 0
run 250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.932 | 4.933 | 4.933 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
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 0.986357 on 2 procs for 250 steps with 4000 atoms
Performance: 109493.776 tau/day, 253.458 timesteps/s, 1.014 Matom-step/s
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.68342 | 0.68352 | 0.68362 | 0.0 | 69.30
Neigh | 0.25726 | 0.25795 | 0.25864 | 0.1 | 26.15
Comm | 0.035415 | 0.036212 | 0.037009 | 0.4 | 3.67
Output | 0.00016727 | 0.00018288 | 0.00019849 | 0.0 | 0.02
Modify | 0.0054242 | 0.005429 | 0.0054338 | 0.0 | 0.55
Other | | 0.003066 | | | 0.31
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost: 10466.5 ave 10470 max 10463 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298070 ave 349236 max 246903 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596139
Ave neighs/atom = 149.03475
Neighbor list builds = 26
Dangerous builds = 0
Total wall time: 0:00:02

146
examples/balance/log.3Nov23.balance.neigh.rcb.g++.4 Normal file
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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt
units lj
atom_style atomic
processors * 1 1
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
4 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.000 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
Per MPI rank memory allocation (min/avg/max) = 3.91 | 3.917 | 3.922 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 0.645151 on 4 procs for 250 steps with 4000 atoms
Performance: 167402.554 tau/day, 387.506 timesteps/s, 1.550 Matom-step/s
91.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.3352 | 0.38659 | 0.42758 | 6.0 | 59.92
Neigh | 0.13107 | 0.13776 | 0.14056 | 1.0 | 21.35
Comm | 0.063456 | 0.11053 | 0.16553 | 12.0 | 17.13
Output | 0.00016405 | 0.0001788 | 0.00020664 | 0.0 | 0.03
Modify | 0.0040404 | 0.0040928 | 0.0041638 | 0.1 | 0.63
Other | | 0.005999 | | | 0.93
Nlocal: 1000 ave 1005 max 996 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 7674 ave 7679 max 7670 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Neighs: 149349 ave 149991 max 147960 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Total # of neighbors = 597396
Ave neighs/atom = 149.349
Neighbor list builds = 25
Dangerous builds = 0
run 250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.924 | 4.007 | 4.081 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 0.747007 on 4 procs for 250 steps with 4000 atoms
Performance: 144577.053 tau/day, 334.669 timesteps/s, 1.339 Matom-step/s
92.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.42386 | 0.45917 | 0.50489 | 4.3 | 61.47
Neigh | 0.1603 | 0.16404 | 0.17229 | 1.2 | 21.96
Comm | 0.062076 | 0.11618 | 0.1553 | 10.0 | 15.55
Output | 0.00016524 | 0.00018611 | 0.00022092 | 0.0 | 0.02
Modify | 0.0041562 | 0.0042306 | 0.0043824 | 0.1 | 0.57
Other | | 0.003202 | | | 0.43
Nlocal: 1000 ave 1005 max 994 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 7675.75 ave 7703 max 7648 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 149308 ave 173909 max 124842 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 597231
Ave neighs/atom = 149.30775
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:01

229
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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 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 = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.001 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
rebalancing time: 0.001 seconds
iteration count = 1
neighbor weight factor: 0.8
initial/final maximal load/proc = 2000 2000
initial/final imbalance factor = 1 1
x cuts: 0 0.5 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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.485 | 4.675 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1 -6.9453205 0 -5.4456955 -5.6812358
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
200 0.536665 -6.2530113 0 -5.448215 -1.933468
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
Loop time of 1.05477 on 2 procs for 250 steps with 4000 atoms
balance 1.0 shift x 10 1.0 weight neigh 0.8
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 10
neighbor weight factor: 0.8
initial/final maximal load/proc = 290759.2 262122.75
initial/final imbalance factor = 1.1098226 1.0005178
x cuts: 0 0.45166016 1
y cuts: 0 1
z cuts: 0 1
run 250 post no
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.305 | 4.492 | 4.68 Mbytes
Step Temp E_pair E_mol TotEng Press
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
Loop time of 0.990985 on 2 procs for 250 steps with 4000 atoms
balance 1.0 shift x 10 1.0 weight neigh 0.8
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 10
neighbor weight factor: 0.8
initial/final maximal load/proc = 296648 269015.55
initial/final imbalance factor = 1.1064199 1.0033581
x cuts: 0 0.50146055 1
y cuts: 0 1
z cuts: 0 1
run 250 post no
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
Step Temp E_pair E_mol TotEng Press
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
Loop time of 1.1232 on 2 procs for 250 steps with 4000 atoms
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 10
neighbor weight factor: 0.8
time weight factor: 0.6
initial/final maximal load/proc = 104.46537 103.82382
initial/final imbalance factor = 1.0069898 1.0008056
x cuts: 0 0.50292112 1
y cuts: 0 1
z cuts: 0 1
run 250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
Step Temp E_pair E_mol TotEng Press
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991
850 0.54963958 -6.2702473 0 -5.445994 -1.9740031
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624
Loop time of 1.15642 on 2 procs for 250 steps with 4000 atoms
Performance: 93391.614 tau/day, 216.184 timesteps/s, 864.737 katom-step/s
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.52315 | 0.69442 | 0.86569 | 20.6 | 60.05
Neigh | 0.22259 | 0.24411 | 0.26564 | 4.4 | 21.11
Comm | 0.018326 | 0.21127 | 0.40421 | 42.0 | 18.27
Output | 0.00016238 | 0.00017728 | 0.00019218 | 0.0 | 0.02
Modify | 0.0035271 | 0.0037599 | 0.0039926 | 0.4 | 0.33
Other | | 0.002682 | | | 0.23
Nlocal: 2000 ave 2089 max 1911 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10407.5 ave 10557 max 10258 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 300836 ave 374828 max 226843 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 601671
Ave neighs/atom = 150.41775
Neighbor list builds = 25
Dangerous builds = 0
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 10
neighbor weight factor: 0.8
time weight factor: 0.6
initial/final maximal load/proc = 106.04939 103.43902
initial/final imbalance factor = 1.027399 1.0021098
x cuts: 0 0.49751864 1
y cuts: 0 1
z cuts: 0 1
run 250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895
1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463
1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881
1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097
1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134
Loop time of 1.11479 on 2 procs for 250 steps with 4000 atoms
Performance: 96878.885 tau/day, 224.257 timesteps/s, 897.027 katom-step/s
99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.56649 | 0.69611 | 0.82573 | 15.5 | 62.44
Neigh | 0.22969 | 0.24504 | 0.26039 | 3.1 | 21.98
Comm | 0.021834 | 0.1669 | 0.31197 | 35.5 | 14.97
Output | 0.00016211 | 0.00017676 | 0.00019141 | 0.0 | 0.02
Modify | 0.0037327 | 0.0038431 | 0.0039535 | 0.2 | 0.34
Other | | 0.002725 | | | 0.24
Nlocal: 2000 ave 2037 max 1963 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10391 ave 10488 max 10294 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 301104 ave 358020 max 244187 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 602207
Ave neighs/atom = 150.55175
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:05

229
examples/balance/log.3Nov23.balance.neigh.static.g++.4 Normal file
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@ -0,0 +1,229 @@
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 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 = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
4 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.000 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
rebalancing time: 0.000 seconds
iteration count = 3
neighbor weight factor: 0.8
initial/final maximal 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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.427 | 3.803 | 4.19 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 0.924459 on 4 procs for 250 steps with 4000 atoms
balance 1.0 shift x 10 1.0 weight neigh 0.8
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 10
neighbor weight factor: 0.8
initial/final maximal load/proc = 220132 125739.5
initial/final imbalance factor = 1.7583309 1.0043594
x cuts: 0 0.30444336 0.45092773 0.62667847 1
y cuts: 0 1
z cuts: 0 1
run 250 post no
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.816 | 4 | 4.194 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 0.82011 on 4 procs for 250 steps with 4000 atoms
balance 1.0 shift x 10 1.0 weight neigh 0.8
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 10
neighbor weight factor: 0.8
initial/final maximal load/proc = 147108.8 128929.14
initial/final imbalance factor = 1.1448665 1.0033843
x cuts: 0 0.30487251 0.44992638 0.59526989 1
y cuts: 0 1
z cuts: 0 1
run 250 post no
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.833 | 4.019 | 4.211 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 0.806894 on 4 procs for 250 steps with 4000 atoms
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 10
neighbor weight factor: 0.8
time weight factor: 0.6
initial/final maximal load/proc = 91.655582 81.113803
initial/final imbalance factor = 1.1338813 1.0034678
x cuts: 0 0.31096364 0.44921811 0.58717948 1
y cuts: 0 1
z cuts: 0 1
run 250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.834 | 4.019 | 4.211 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 0.838671 on 4 procs for 250 steps with 4000 atoms
Performance: 128775.136 tau/day, 298.091 timesteps/s, 1.192 Matom-step/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.4301 | 0.47576 | 0.50889 | 4.2 | 56.73
Neigh | 0.095175 | 0.16382 | 0.25893 | 17.5 | 19.53
Comm | 0.06374 | 0.19306 | 0.30768 | 22.3 | 23.02
Output | 0.00018141 | 0.0002071 | 0.00022587 | 0.0 | 0.02
Modify | 0.0013564 | 0.0025114 | 0.0040356 | 2.3 | 0.30
Other | | 0.00331 | | | 0.39
Nlocal: 1000 ave 1657 max 525 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8683.75 ave 9705 max 8021 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 150170 ave 156480 max 144602 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 600681
Ave neighs/atom = 150.17025
Neighbor list builds = 25
Dangerous builds = 0
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 10
neighbor weight factor: 0.8
time weight factor: 0.6
initial/final maximal load/proc = 87.14477 84.253431
initial/final imbalance factor = 1.045158 1.0104811
x cuts: 0 0.31514908 0.45070011 0.58569747 1
y cuts: 0 1
z cuts: 0 1
run 250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.834 | 4.019 | 4.211 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 0.836673 on 4 procs for 250 steps with 4000 atoms
Performance: 129082.737 tau/day, 298.803 timesteps/s, 1.195 Matom-step/s
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.41798 | 0.47099 | 0.51203 | 5.9 | 56.29
Neigh | 0.092957 | 0.16434 | 0.26021 | 18.1 | 19.64
Comm | 0.060396 | 0.19529 | 0.32014 | 25.6 | 23.34
Output | 0.00018905 | 0.00020907 | 0.00022197 | 0.0 | 0.02
Modify | 0.0013271 | 0.0025202 | 0.0041052 | 2.4 | 0.30
Other | | 0.003317 | | | 0.40
Nlocal: 1000 ave 1646 max 498 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 8671.25 ave 9741 max 7981 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 149995 ave 165511 max 135174 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Total # of neighbors = 599979
Ave neighs/atom = 149.99475
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:04

268
examples/balance/log.3Nov23.balance.var.dynamic.g++.2 Normal file
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@ -0,0 +1,268 @@
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt
units lj
atom_style atomic
processors * 1 1
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
2 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.001 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
rebalancing time: 0.001 seconds
iteration count = 10
group weights: fast=0.8 slow=2.5
storing weight in atom property d_WEIGHT
initial/final maximal load/proc = 2960 3120
initial/final imbalance factor = 1.0609319 1.1182796
x cuts: 0 0.44970703 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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.709 | 4.878 | 5.046 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 2.63649 on 2 procs for 500 steps with 4000 atoms
Performance: 81926.988 tau/day, 189.646 timesteps/s, 758.583 katom-step/s
99.0% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.71463 | 1.3382 | 1.9618 | 53.9 | 50.76
Neigh | 0.37719 | 0.49388 | 0.61056 | 16.6 | 18.73
Comm | 0.047367 | 0.78842 | 1.5295 | 83.5 | 29.90
Output | 0.00033203 | 0.00036767 | 0.0004033 | 0.0 | 0.01
Modify | 0.0083865 | 0.0094362 | 0.010486 | 1.1 | 0.36
Other | | 0.006199 | | | 0.24
Nlocal: 2000 ave 2603 max 1397 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10434 ave 11430 max 9438 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298070 ave 500187 max 95952 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596139
Ave neighs/atom = 149.03475
Neighbor list builds = 51
Dangerous builds = 0
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 5.094 | 5.463 | 5.832 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 3.17842 on 2 procs for 500 steps with 4000 atoms
Performance: 67958.372 tau/day, 157.311 timesteps/s, 629.244 katom-step/s
98.1% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.37522 | 1.3792 | 2.3831 | 85.5 | 43.39
Neigh | 0.27684 | 0.50251 | 0.72818 | 31.8 | 15.81
Comm | 0.046802 | 1.2782 | 2.5097 | 108.9 | 40.22
Output | 0.00037247 | 0.00037744 | 0.00038242 | 0.0 | 0.01
Modify | 0.0074902 | 0.010381 | 0.013273 | 2.8 | 0.33
Other | | 0.007739 | | | 0.24
Nlocal: 2000 ave 2773 max 1227 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10234 ave 11398 max 9070 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 300836 ave 527715 max 73956 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 601671
Ave neighs/atom = 150.41775
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
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 10
group weights: fast=0.8 slow=2.5
storing weight in atom property d_WEIGHT
initial/final maximal load/proc = 4598.4 2803.1
initial/final imbalance factor = 1.648172 1.0046953
x cuts: 0 0.45499213 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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.66 | 5.837 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 3.02969 on 2 procs for 500 steps with 4000 atoms
Performance: 71294.507 tau/day, 165.034 timesteps/s, 660.134 katom-step/s
98.7% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.5714 | 1.3936 | 2.2158 | 69.6 | 46.00
Neigh | 0.2744 | 0.51127 | 0.74814 | 33.1 | 16.88
Comm | 0.046434 | 1.1076 | 2.1688 | 100.8 | 36.56
Output | 0.00031672 | 0.00037175 | 0.00042678 | 0.0 | 0.01
Modify | 0.0066955 | 0.0094869 | 0.012278 | 2.9 | 0.31
Other | | 0.007313 | | | 0.24
Nlocal: 2000 ave 3014 max 986 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10343 ave 12125 max 8561 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 302958 ave 519610 max 86307 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 605917
Ave neighs/atom = 151.47925
Neighbor list builds = 51
Dangerous builds = 0
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 5.864 | 5.882 | 5.899 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 -6.2504031 0 -5.4449003 -1.7647032 4738.2137
1600 0.54679571 -6.2646443 0 -5.4446558 -1.8115722 4738.2137
1650 0.53806589 -6.2519009 0 -5.4450038 -1.740915 4738.2137
1700 0.53479448 -6.2469033 0 -5.4449122 -1.7162445 4738.2137
1750 0.53714069 -6.2506511 0 -5.4451415 -1.734019 4738.2137
1800 0.52750498 -6.2358815 0 -5.4448219 -1.6875349 4738.2137
1850 0.54585338 -6.2629367 0 -5.4443613 -1.7758582 4738.2137
1900 0.53011122 -6.2387673 0 -5.4437993 -1.6382079 4738.2137
1950 0.5428773 -6.2583146 0 -5.4442022 -1.7367714 4738.2137
2000 0.52771538 -6.2349676 0 -5.4435924 -1.5594006 4738.2137
Loop time of 3.18739 on 2 procs for 500 steps with 4000 atoms
Performance: 67767.083 tau/day, 156.868 timesteps/s, 627.473 katom-step/s
98.5% CPU use with 2 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.39584 | 1.3793 | 2.3628 | 83.7 | 43.27
Neigh | 0.21951 | 0.48818 | 0.75684 | 38.5 | 15.32
Comm | 0.047346 | 1.3021 | 2.5568 | 110.0 | 40.85
Output | 0.00031641 | 0.00037624 | 0.00043608 | 0.0 | 0.01
Modify | 0.0061382 | 0.0096203 | 0.013102 | 3.6 | 0.30
Other | | 0.007838 | | | 0.25
Nlocal: 2000 ave 3033 max 967 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10266 ave 12244 max 8288 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 303996 ave 525260 max 82733 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 607993
Ave neighs/atom = 151.99825
Neighbor list builds = 51
Dangerous builds = 0
Total wall time: 0:00:12

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examples/balance/log.3Nov23.balance.var.dynamic.g++.4 Normal file
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LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt
units lj
atom_style atomic
processors * 1 1
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
4 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.000 seconds
mass * 1.0
region long block 3 6 0 10 0 10
set region long type 2
Setting atom values ...
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
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
rebalancing time: 0.001 seconds
iteration count = 10
group weights: fast=0.8 slow=2.5
storing weight in atom property d_WEIGHT
initial/final maximal load/proc = 2160 1620
initial/final imbalance factor = 1.5483871 1.1612903
x cuts: 0 0.30004883 0.44995117 0.59985352 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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.194 | 4.276 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
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 1.75963 on 4 procs for 500 steps with 4000 atoms
Performance: 122752.823 tau/day, 284.150 timesteps/s, 1.137 Matom-step/s
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.68268 | 0.90239 | 1.1178 | 21.1 | 51.28
Neigh | 0.14555 | 0.31884 | 0.53079 | 30.7 | 18.12
Comm | 0.1258 | 0.52379 | 0.91801 | 51.5 | 29.77
Output | 0.00034604 | 0.00041026 | 0.00047658 | 0.0 | 0.02
Modify | 0.004958 | 0.0071987 | 0.010065 | 2.7 | 0.41
Other | | 0.007007 | | | 0.40
Nlocal: 1000 ave 1818 max 353 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 8752 ave 10126 max 7737 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 149308 ave 201250 max 96144 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 597231
Ave neighs/atom = 149.30775
Neighbor list builds = 50
Dangerous builds = 0
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.388 | 4.665 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
Loop time of 2.16561 on 4 procs for 500 steps with 4000 atoms
Performance: 99740.900 tau/day, 230.882 timesteps/s, 923.527 katom-step/s
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.50258 | 0.94516 | 1.4087 | 45.5 | 43.64
Neigh | 0.11215 | 0.35365 | 0.65108 | 40.8 | 16.33
Comm | 0.087035 | 0.85049 | 1.5351 | 74.3 | 39.27
Output | 0.00038778 | 0.00044723 | 0.00047387 | 0.0 | 0.02
Modify | 0.0047248 | 0.0077357 | 0.011417 | 3.4 | 0.36
Other | | 0.008132 | | | 0.38
Nlocal: 1000 ave 1913 max 271 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 8713.25 ave 10520 max 7313 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs: 150170 ave 225174 max 74461 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 600678
Ave neighs/atom = 150.1695
Neighbor list builds = 53
Dangerous builds = 0
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
rebalancing time: 0.000 seconds
iteration count = 10
group weights: fast=0.8 slow=2.5
storing weight in atom property d_WEIGHT
initial/final maximal load/proc = 2263.1 1415
initial/final imbalance factor = 1.6222939 1.0143369
x cuts: 0 0.33693529 0.45444001 0.59634919 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
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.391 | 4.67 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
1300 0.54134321 -6.2590728 0 -5.447261 -1.917027 4738.2137
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
1400 0.53726925 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
1450 0.54525929 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
1500 0.5422334 -6.2591056 0 -5.4459588 -1.8866983 4738.2137
Loop time of 2.13466 on 4 procs for 500 steps with 4000 atoms
Performance: 101187.057 tau/day, 234.229 timesteps/s, 936.917 katom-step/s
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.51842 | 0.95273 | 1.4498 | 43.3 | 44.63
Neigh | 0.10961 | 0.34434 | 0.60309 | 39.3 | 16.13
Comm | 0.12298 | 0.82248 | 1.494 | 71.8 | 38.53
Output | 0.00035703 | 0.00041491 | 0.00044876 | 0.0 | 0.02
Modify | 0.0041412 | 0.0071285 | 0.010464 | 3.4 | 0.33
Other | | 0.007562 | | | 0.35
Nlocal: 1000 ave 1957 max 197 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 8729 ave 10470 max 7399 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs: 150494 ave 251670 max 54014 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 601974
Ave neighs/atom = 150.4935
Neighbor list builds = 51
Dangerous builds = 0
run 500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.391 | 4.67 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1500 0.5422334 -6.2591056 0 -5.4459588 -1.8866983 4738.2137
1550 0.55327047 -6.2750129 0 -5.4453147 -1.9506601 4738.2137
1600 0.54419057 -6.2612631 0 -5.4451813 -1.8559469 4738.2137
1650 0.5471001 -6.2661978 0 -5.4457528 -1.888283 4738.2137
1700 0.53665427 -6.250492 0 -5.4457118 -1.8067906 4738.2137
1750 0.54864956 -6.26812 0 -5.4453514 -1.8662931 4738.2137
1800 0.54476992 -6.2615116 0 -5.444561 -1.8353034 4738.2137
1850 0.54143122 -6.255562 0 -5.4436182 -1.8005828 4738.2137
1900 0.539946 -6.2541877 0 -5.4444712 -1.7770616 4738.2137
1950 0.54665381 -6.2641025 0 -5.4443268 -1.7946294 4738.2137
2000 0.54548936 -6.2623904 0 -5.4443609 -1.8063359 4738.2137
Loop time of 2.41945 on 4 procs for 500 steps with 4000 atoms
Performance: 89276.563 tau/day, 206.659 timesteps/s, 826.635 katom-step/s
98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.27258 | 0.93844 | 1.5963 | 67.8 | 38.79
Neigh | 0.066471 | 0.37001 | 0.71699 | 50.0 | 15.29
Comm | 0.087137 | 1.095 | 2.0664 | 92.0 | 45.26
Output | 0.00036093 | 0.00042589 | 0.00046706 | 0.0 | 0.02
Modify | 0.0037164 | 0.0072792 | 0.011595 | 4.2 | 0.30
Other | | 0.008293 | | | 0.34
Nlocal: 1000 ave 2047 max 120 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 8721.75 ave 10454 max 7446 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 151641 ave 268854 max 34056 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 606565
Ave neighs/atom = 151.64125
Neighbor list builds = 56
Dangerous builds = 0
Total wall time: 0:00:08