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clean up doc src

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This commit is contained in:
Steve Plimpton
2016-10-06 13:00:46 -06:00
parent 02bfa898ee
commit 493873fb93
458 changed files with 16897 additions and 11014 deletions
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225
examples/balance/log.27Sep16.balance.bond.fast.g++.4
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LAMMPS (26 Sep 2016)
# 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
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 all all 1 1.0 1.5
Neighbor list info ...
2 neighbor list requests
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
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 7.5
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 ...
1 neighbor list requests
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 = 7.5
binsize = 1.4 -> bins = 42 29 1
Memory usage per processor = 4.49421 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 -24.096947 3.2656178 1.3296399 1.0193906
600 35.059889 -21.524278 2.3728491 1.3296399 1.0083102
700 36.70511 -21.983922 3.299538 1.3296399 1.0083102
800 39.54394 -25.667546 4.3058382 1.3961219 1.0083102
900 37.868974 -24.379807 5.3176538 1.3518006 1.0083102
1000 36.721328 -23.341363 5.8700266 1.3407202 1.0083102
1100 35.646239 -23.3255 3.3762843 1.1855956 1.0083102
1200 31.452912 -20.792985 5.4901357 1.1966759 1.0083102
1300 32.276549 -21.245929 6.4153084 1.2077562 1.0193906
1400 29.452751 -20.724401 2.174752 1.1855956 1.0083102
1500 28.014757 -18.893532 1.7482766 1.1634349 1.0083102
1600 26.222645 -16.78953 0.93944237 1.1966759 1.0304709
1700 25.711888 -15.792639 0.20021405 1.0969529 1.0083102
1800 24.412639 -13.217606 0.7091708 1.1966759 1.0083102
1900 25.644324 -13.020594 1.3661224 1.1412742 1.0083102
2000 24.556667 -13.580087 0.80121134 1.0637119 1.0083102
2100 25.23657 -13.560862 1.2349706 1.1191136 1.0193906
2200 26.456985 -13.804729 1.27046 1.1412742 1.0193906
2300 26.416685 -13.212452 1.4096744 1.1412742 1.0083102
2400 25.472914 -12.472527 1.5408641 1.1412742 1.0083102
2500 25.216305 -12.597474 0.84328282 1.1412742 1.0083102
2600 24.107024 -12.455199 1.5587978 1.2409972 1.0193906
2700 26.840175 -15.533209 1.2944973 1.1745152 1.0083102
2800 26.149759 -14.83948 4.0371126 1.0747922 1.0083102
2900 24.651151 -14.934342 2.7634302 1.0747922 1.0193906
3000 21.873123 -13.366381 -0.18605935 1.1301939 1.0083102
3100 19.974658 -10.620844 -0.16366371 1.0637119 1.0193906
3200 20.926558 -10.336663 -0.73116364 1.1080332 1.0083102
3300 20.473772 -10.588752 -0.66017168 1.0858726 1.0304709
3400 22.476649 -11.87982 1.0141731 1.0747922 1.0083102
3500 24.02361 -12.532787 1.4116935 1.1191136 1.0083102
3600 22.922792 -12.328391 -0.27783338 1.0969529 1.0083102
3700 21.772971 -10.716922 0.95739835 1.1523546 1.0083102
3800 21.597174 -10.839031 0.67958603 1.1191136 1.0193906
3900 21.883448 -11.258422 -0.40592732 1.0637119 1.0193906
4000 22.815486 -10.891868 1.6123322 1.1301939 1.0193906
4100 23.276599 -11.400134 0.65653972 1.0415512 1.0193906
4200 22.543441 -11.530245 0.074132899 1.1523546 1.0193906
4300 22.863379 -10.809451 0.27552824 1.1412742 1.0193906
4400 22.475073 -11.125735 1.7708547 1.1191136 1.0193906
4500 23.500125 -11.680919 0.91347563 1.0858726 1.0083102
4600 21.1812 -11.767353 0.095659263 1.1191136 1.0193906
4700 22.950759 -12.108158 0.083009642 1.1966759 1.0083102
4800 22.12306 -11.455893 0.47932308 1.1080332 1.0083102
4900 23.297573 -11.823246 0.93733479 1.0969529 1.0083102
5000 22.98743 -12.014836 0.36186604 1.1080332 1.0083102
5100 23.081456 -11.54226 0.73473004 1.0747922 1.0193906
5200 20.980311 -11.493036 -0.71555187 1.0637119 1.0193906
5300 21.468406 -11.18497 0.54579843 1.0304709 1.0193906
5400 22.75839 -10.856825 0.94407228 1.1191136 1.0083102
5500 22.705652 -12.112469 0.4753399 1.1412742 1.0083102
5600 22.391177 -12.530712 1.0180383 1.1412742 1.0083102
5700 21.832834 -11.368512 0.88281166 1.0415512 1.0083102
5800 22.850002 -11.948876 -0.46874747 1.0747922 1.0083102
5900 21.135991 -12.358431 -0.48932559 1.0526316 1.0193906
6000 22.071115 -11.433484 0.49653696 1.0747922 1.0304709
6100 21.91427 -11.458553 -0.030708226 1.0637119 1.0193906
6200 24.173206 -13.110269 -0.13661363 1.1412742 1.0083102
6300 22.204413 -11.373556 1.6254012 1.0747922 1.0304709
6400 23.259022 -11.634614 1.4472592 1.1412742 1.0193906
6500 22.185287 -11.606998 0.66488201 1.0415512 1.0083102
6600 21.329653 -10.989853 0.31700842 1.1301939 1.0083102
6700 21.903749 -10.335477 1.3749575 1.0637119 1.0083102
6800 21.188714 -10.545014 1.3448408 1.0415512 1.0083102
6900 22.683005 -11.254371 0.5048545 1.1523546 1.0193906
7000 21.224439 -9.7325551 0.71666112 1.0637119 1.0083102
7100 21.712624 -10.594397 0.3657261 1.0858726 1.0193906
7200 22.115857 -10.479237 0.95528164 1.0969529 1.0193906
7300 22.075732 -11.255 -0.35340754 1.0526316 1.0193906
7400 21.659767 -10.238454 -0.063639729 1.1523546 1.0083102
7500 21.966354 -10.654264 0.36298903 1.0747922 1.0083102
7600 21.541195 -11.151416 0.96453416 1.1080332 1.0193906
7700 23.517228 -12.266781 0.49603585 1.1523546 1.0193906
7800 21.665911 -11.832323 0.47104209 1.1080332 1.0083102
7900 23.469372 -12.358423 -0.757413 1.0747922 1.0193906
8000 21.699467 -11.462824 -0.73009236 1.0415512 1.0083102
8100 21.583783 -10.21474 0.98837038 1.0969529 1.0193906
8200 21.804998 -10.916922 -0.53268178 1.0858726 1.0083102
8300 21.291145 -10.875356 0.81277146 1.0858726 1.0193906
8400 21.939964 -10.726547 0.95830844 1.0415512 1.0193906
8500 23.600157 -11.041255 -0.14583876 1.0747922 1.0083102
8600 22.37787 -10.946852 1.0360646 1.0415512 1.0083102
8700 23.591205 -11.524803 1.1877377 1.0526316 1.0304709
8800 22.567007 -11.4629 0.4360461 1.0526316 1.0083102
8900 22.11289 -11.772849 -0.019132631 1.0304709 1.0193906
9000 22.814946 -11.705633 0.59029789 1.0747922 1.0083102
9100 22.58487 -11.431283 0.9884223 1.1634349 1.0083102
9200 23.283939 -11.825534 0.68358625 1.0637119 1.0083102
9300 23.292444 -11.365494 0.78631005 1.0526316 1.0083102
9400 21.748634 -10.16176 0.59185916 1.0969529 1.0083102
9500 21.644797 -10.00944 1.1450108 1.0637119 1.0304709
9600 23.01957 -10.683211 1.5735291 1.0637119 1.0193906
9700 21.207989 -10.344668 0.34401867 1.0969529 1.0083102
9800 22.035363 -10.849581 -0.14118639 1.0304709 1.0083102
9900 21.839653 -10.008407 0.96570633 1.0526316 1.0193906
10000 22.845561 -10.238723 0.74236932 1.0858726 1.0083102
Loop time of 0.812716 on 4 procs for 10000 steps with 361 atoms
Performance: 5315508.362 tau/day, 12304.418 timesteps/s
98.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12434 | 0.13482 | 0.14506 | 2.5 | 16.59
Bond | 0.053339 | 0.058165 | 0.062916 | 1.9 | 7.16
Neigh | 0.28554 | 0.29233 | 0.29933 | 0.9 | 35.97
Comm | 0.16602 | 0.19226 | 0.21833 | 4.3 | 23.66
Output | 0.0017536 | 0.0019155 | 0.0022504 | 0.4 | 0.24
Modify | 0.040126 | 0.040341 | 0.04054 | 0.1 | 4.96
Other | | 0.09288 | | | 11.43
Nlocal: 90.25 ave 91 max 90 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 198.25 ave 206 max 191 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 667.75 ave 751 max 627 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Total # of neighbors = 2671
Ave neighs/atom = 7.39889
Ave special neighs/atom = 5.61773
Neighbor list builds = 4832
Dangerous builds = 0
Total wall time: 0:00:00

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examples/balance/log.27Sep16.balance.g++.4
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LAMMPS (26 Sep 2016)
# 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
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 ...
1 neighbor list requests
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
Memory usage per processor = 2.48839 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 1.0193906
500 25.725591 -29.168034 0.67065285 1.2520776 1.0083102
600 26.247693 -29.692706 7.9887712 1.3074792 1.0083102
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 6.3578917 1.0304709 1.0193906
1300 16.424084 -19.757322 3.9028131 1.1191136 1.0083102
1400 15.026954 -18.109911 1.7623684 1.0858726 1.0193906
1500 13.640678 -16.740794 1.5347425 1.0858726 1.0193906
1600 13.618211 -16.610276 1.9480883 1.0747922 1.0083102
1700 13.266465 -16.300632 1.6890777 1.0637119 1.0193906
1800 12.178444 -15.175544 2.1018989 1.0304709 1.0083102
1900 12.131633 -15.075269 2.0174899 1.0526316 1.0193906
2000 12.290785 -15.185923 1.8747772 1.0415512 1.0193906
2100 12.02255 -14.947108 1.086185 1.0747922 1.0083102
2200 11.733238 -14.620414 0.93934447 1.0526316 1.0193906
2300 12.180779 -15.092283 1.1969416 1.0526316 1.0083102
2400 11.721247 -14.503377 1.3759878 1.1080332 1.0083102
2500 11.609116 -14.371603 2.0315139 1.0747922 1.0083102
2600 11.712503 -14.494711 1.7236598 1.0415512 1.0193906
2700 10.932816 -13.665751 1.2772732 1.0415512 1.0083102
2800 10.418752 -13.183889 1.2940564 1.0415512 1.0193906
2900 10.668297 -13.404525 0.90378659 1.0304709 1.0083102
3000 10.562215 -13.581566 1.0507999 1.0083102 1.0193906
3100 10.283188 -13.016565 1.0685664 1.0526316 1.0193906
3200 10.424678 -13.136756 1.4038511 1.0193906 1.0083102
3300 10.207304 -12.901323 1.3077174 1.0415512 1.0193906
3400 10.143301 -12.802915 1.2776266 1.0415512 1.0193906
3500 9.8449452 -12.507639 1.5455496 1.0637119 1.0083102
3600 9.5629038 -12.204164 0.84971204 1.0304709 1.0083102
3700 9.1851938 -11.809431 1.0102805 1.0304709 1.0193906
3800 9.3305969 -11.989086 0.69923461 1.0193906 1.0083102
3900 9.2415243 -11.880498 1.2471235 1.0637119 1.0193906
4000 8.8240051 -11.417696 0.60781901 1.0304709 1.0083102
4100 8.9126422 -11.503716 0.96900558 1.0083102 1.0083102
4200 8.3738185 -10.93925 0.84927158 1.0193906 1.0083102
4300 8.2401487 -10.90291 0.97775564 1.0083102 1.0083102
4400 8.061288 -10.722169 1.4106859 1.0193906 1.0193906
4500 7.8900038 -10.422818 0.67651486 1.0193906 1.0193906
4600 7.8306694 -10.363812 0.83437455 1.0193906 1.0193906
4700 8.1116499 -10.712008 0.58885383 1.0304709 1.0193906
4800 8.0508103 -10.576232 0.52562827 1.0193906 1.0083102
4900 7.8161815 -10.368333 0.89724847 1.0415512 1.0083102
5000 7.4940002 -9.9763835 1.215446 1.0304709 1.0083102
5100 7.9981403 -10.510786 1.0948502 1.0304709 1.0193906
5200 7.7674668 -10.259031 0.81850586 1.0304709 1.0193906
5300 7.9627913 -10.465018 0.75004253 1.0304709 1.0083102
5400 7.8093696 -10.371624 0.75451812 1.0193906 1.0083102
5500 8.1189569 -10.623288 0.91908416 1.0304709 1.0083102
5600 7.5970957 -10.070305 0.84265844 1.0415512 1.0083102
5700 7.4322203 -9.9176252 0.32608772 1.0304709 1.0083102
5800 7.8210607 -10.311444 0.95696619 1.0304709 1.0083102
5900 7.6181913 -10.111225 1.1341946 1.0193906 1.0083102
6000 7.2217555 -9.7122281 0.75858423 1.0637119 1.0083102
6100 7.3643302 -9.851242 0.5240439 1.0193906 1.0193906
6200 7.0281589 -9.4834454 0.59523945 1.0526316 1.0193906
6300 7.1383115 -9.6099868 0.87558078 1.0193906 1.0193906
6400 7.2136999 -9.6965877 0.88426542 1.0304709 1.0083102
6500 7.1710521 -9.7082917 1.2055959 1.0415512 1.0193906
6600 7.4150515 -9.9376614 0.48201097 1.0304709 1.0083102
6700 6.8701427 -9.3844769 0.72785561 1.0526316 1.0193906
6800 6.8486978 -9.3256413 0.93231327 1.0193906 1.0083102
6900 6.583533 -9.0068813 0.51281911 1.0193906 1.0193906
7000 6.7199396 -9.1773668 0.12636874 1.0193906 1.0083102
7100 6.5193695 -8.9553058 1.0423295 1.0083102 1.0193906
7200 6.4868896 -8.9090695 0.49867926 1.0083102 1.0193906
7300 6.2975635 -8.7775483 0.49072731 1.0415512 1.0083102
7400 6.4966155 -8.9410837 0.52952897 1.0193906 1.0083102
7500 6.7100139 -9.166691 0.82930078 1.0193906 1.0083102
7600 6.3569418 -8.7843554 0.93473251 1.0193906 1.0083102
7700 6.122789 -8.5434369 0.33725874 1.0526316 1.0083102
7800 6.0249595 -8.4453069 0.52784464 1.0193906 1.0083102
7900 6.6673238 -9.1166487 0.93753595 1.0193906 1.0083102
8000 6.4177253 -8.8896071 0.57421674 1.0193906 1.0193906
8100 5.965959 -8.3655023 0.42043964 1.0304709 1.0193906
8200 6.3325216 -8.758339 0.76723151 1.0193906 1.0193906
8300 6.4992751 -8.943922 0.86331769 1.0526316 1.0193906
8400 6.1834495 -8.6059885 0.43133079 1.0415512 1.0193906
8500 6.2567239 -8.6758815 0.8551113 1.0083102 1.0193906
8600 6.1232623 -8.5905174 0.6014726 1.0304709 1.0083102
8700 6.6650376 -9.0949995 0.46866086 1.0637119 1.0193906
8800 6.6103957 -9.0116868 0.84371859 1.0083102 1.0193906
8900 5.8867946 -8.3162884 0.64216189 1.0415512 1.0193906
9000 5.685369 -8.0652138 0.32067903 1.0304709 1.0083102
9100 6.2783881 -8.6826466 0.36419567 1.0415512 1.0304709
9200 6.0162211 -8.4584809 0.58707128 1.0083102 1.0083102
9300 5.9900511 -8.3949266 0.62037401 1.0304709 1.0193906
9400 6.2686573 -8.6713334 0.81204427 1.0415512 1.0083102
9500 6.0317917 -8.4325112 0.63221293 1.0304709 1.0193906
9600 5.8217003 -8.256407 0.816143 1.0304709 1.0083102
9700 5.6011023 -7.9966077 0.4114902 1.0304709 1.0193906
9800 5.6339982 -8.0317639 0.32315576 1.0083102 1.0083102
9900 5.8044743 -8.1942271 0.62892477 1.0193906 1.0083102
10000 6.1722678 -8.5642925 0.80423557 1.0304709 1.0083102
Loop time of 0.39332 on 4 procs for 10000 steps with 361 atoms
Performance: 10983420.832 tau/day, 25424.585 timesteps/s
98.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.067888 | 0.075593 | 0.091022 | 3.3 | 19.22
Neigh | 0.071147 | 0.075568 | 0.085203 | 2.1 | 19.21
Comm | 0.10841 | 0.12918 | 0.14463 | 4.0 | 32.84
Output | 0.0017445 | 0.001877 | 0.0022032 | 0.4 | 0.48
Modify | 0.038837 | 0.039568 | 0.040469 | 0.3 | 10.06
Other | | 0.07153 | | | 18.19
Nlocal: 90.25 ave 91 max 90 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 22.25 ave 27 max 16 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 268.25 ave 400 max 133 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Total # of neighbors = 1073
Ave neighs/atom = 2.9723
Neighbor list builds = 3611
Dangerous builds = 0
Total wall time: 0:00:00

225
examples/balance/log.5Oct16.balance.bond.fast.g++.4 Normal file
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@ -0,0 +1,225 @@
LAMMPS (5 Oct 2016)
# 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
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 all all 1 1.0 1.5
Neighbor list info ...
2 neighbor list requests
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
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 ...
1 neighbor list requests
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
Memory usage per processor = 4.49479 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 -24.096947 3.2656178 1.3296399 1.0193906
600 35.05989 -21.524279 2.3728488 1.3296399 1.0083102
700 36.705654 -21.984526 3.2984899 1.3296399 1.0083102
800 39.631254 -25.783472 4.1595658 1.3961219 1.0083102
900 38.122407 -24.836728 5.3619155 1.3628809 1.0083102
1000 38.369965 -25.098561 4.5613077 1.3074792 1.0083102
1100 36.448264 -25.295817 4.0134469 1.1966759 1.0193906
1200 33.216313 -21.813423 4.48954 1.1634349 1.0304709
1300 30.361077 -20.323335 4.8079549 1.0637119 1.0083102
1400 29.368132 -18.532543 3.8449914 1.1191136 1.0083102
1500 27.699395 -15.990271 2.1565226 1.1523546 1.0304709
1600 25.304973 -14.626675 0.91025038 1.1301939 1.0083102
1700 26.335273 -14.499134 1.2878263 1.1855956 1.0083102
1800 25.755278 -13.121269 0.78425366 1.1745152 1.0193906
1900 25.454743 -13.903724 -0.16644734 1.1080332 1.0083102
2000 25.54829 -13.271068 1.9214248 1.0969529 1.0083102
2100 26.663083 -13.423796 1.9699997 1.1080332 1.0083102
2200 27.707332 -13.759474 1.5528121 1.1412742 1.0304709
2300 26.649636 -14.246313 0.91466777 1.1412742 1.0193906
2400 25.92802 -13.16271 1.0298936 1.1301939 1.0193906
2500 24.992275 -12.299161 1.3078979 1.1301939 1.0083102
2600 26.235185 -13.363142 2.0756764 1.2188366 1.0083102
2700 27.235116 -15.57943 2.1120604 1.1745152 1.0083102
2800 25.313585 -14.352196 2.1442169 1.0637119 1.0083102
2900 23.472278 -13.686216 0.69404738 1.0637119 1.0193906
3000 21.02552 -11.646464 0.56287643 1.0747922 1.0083102
3100 20.746946 -10.721207 -0.67351842 1.0858726 1.0193906
3200 20.330655 -10.307715 -0.30221601 1.0637119 1.0083102
3300 22.84995 -11.104879 0.0039310975 1.1191136 1.0083102
3400 23.23878 -11.827018 0.80792932 1.1301939 1.0193906
3500 25.262491 -12.191616 0.83249221 1.0747922 1.0193906
3600 25.08542 -13.10456 1.3164581 1.0969529 1.0193906
3700 22.649046 -11.300822 0.20123604 1.0526316 1.0193906
3800 20.516849 -9.7738907 -0.45160364 1.0637119 1.0083102
3900 20.227823 -9.8156456 -1.4386994 1.0637119 1.0083102
4000 21.511004 -9.6074826 0.83933362 1.1080332 1.0083102
4100 24.569081 -12.671563 0.60105671 1.0858726 1.0193906
4200 24.739215 -11.654269 0.66172409 1.0969529 1.0083102
4300 22.433043 -10.921392 1.2813391 1.1634349 1.0083102
4400 22.520504 -10.59901 0.10799908 1.0193906 1.0083102
4500 21.799185 -9.5801426 0.057062661 1.1191136 1.0193906
4600 22.537171 -9.9647087 -0.70915155 1.1412742 1.0083102
4700 22.380783 -10.974234 -0.73703011 1.0858726 1.0083102
4800 23.991602 -11.171402 1.3314176 1.0415512 1.0193906
4900 23.077116 -12.281132 0.73818416 1.0858726 1.0083102
5000 23.180253 -11.702364 0.84176858 1.1080332 1.0193906
5100 21.079712 -11.204743 0.50038687 1.0747922 1.0083102
5200 21.348945 -10.802581 -0.28651467 1.1634349 1.0193906
5300 21.332913 -10.352697 0.46738209 1.0858726 1.0193906
5400 22.283885 -10.635637 -0.31446485 1.0415512 1.0083102
5500 21.404737 -9.7733531 0.61106958 1.0858726 1.0193906
5600 23.013417 -10.291315 1.0562031 1.0969529 1.0083102
5700 22.087964 -10.931365 0.071180576 1.0415512 1.0193906
5800 24.011278 -11.080032 1.3901123 1.0637119 1.0193906
5900 22.320482 -10.616071 0.57726663 1.1412742 1.0193906
6000 23.348377 -12.116776 0.59306932 1.1191136 1.0193906
6100 22.20822 -11.545749 0.035299394 1.0747922 1.0193906
6200 22.810467 -10.598645 0.3296656 1.0415512 1.0083102
6300 21.398957 -10.058479 0.66795602 1.0415512 1.0193906
6400 21.945005 -10.358622 -1.0094405 1.0415512 1.0083102
6500 22.906408 -10.767788 1.0948374 1.0858726 1.0083102
6600 23.326617 -11.264481 0.82773039 1.0747922 1.0083102
6700 22.491386 -10.27014 0.043938534 1.0526316 1.0193906
6800 22.294374 -10.664685 0.048726237 1.1191136 1.0083102
6900 22.221286 -10.697394 1.0354647 1.0415512 1.0193906
7000 21.693738 -10.009277 0.64426437 1.0858726 1.0083102
7100 22.775615 -11.372061 0.069159076 1.1191136 1.0193906
7200 22.274683 -11.583382 -0.35907789 1.0858726 1.0193906
7300 21.410706 -11.005479 -0.66394825 1.1080332 1.0083102
7400 21.910735 -9.9354265 0.78899083 1.0526316 1.0083102
7500 21.526738 -9.7787506 -0.38232161 1.0415512 1.0083102
7600 21.833898 -10.289457 0.058939882 1.0747922 1.0193906
7700 21.606736 -9.6807332 0.50127515 1.0526316 1.0083102
7800 22.294657 -10.790285 0.8685065 1.0637119 1.0083102
7900 23.269713 -11.375434 0.84634431 1.0969529 1.0304709
8000 22.865151 -10.960251 1.0270422 1.0526316 1.0304709
8100 21.656008 -10.504825 1.2228537 1.0304709 1.0193906
8200 24.494122 -12.282009 0.16316531 1.0526316 1.0193906
8300 22.974267 -11.287149 -0.035076799 1.0747922 1.0193906
8400 21.052237 -11.243181 -0.099450689 1.0747922 1.0193906
8500 22.661383 -11.090107 -0.22913242 1.0969529 1.0193906
8600 21.403272 -9.5267458 -0.28047198 1.0637119 1.0193906
8700 22.786699 -10.403836 0.40752047 1.0415512 1.0193906
8800 24.504694 -10.706052 1.1870205 1.0969529 1.0193906
8900 23.22256 -11.182967 0.64166445 1.0747922 1.0304709
9000 23.734203 -10.422277 1.3143506 1.1191136 1.0304709
9100 23.517258 -11.247418 -0.13540081 1.0193906 1.0193906
9200 23.128204 -9.9181617 1.0928284 1.1412742 1.0083102
9300 23.281107 -10.523942 0.011923998 1.0969529 1.0193906
9400 21.800282 -10.359413 -0.62145559 1.1412742 1.0193906
9500 24.910955 -11.786562 1.6227559 1.1301939 1.0193906
9600 24.331432 -11.802048 0.62882542 1.1191136 1.0083102
9700 22.340782 -10.531555 0.29842716 1.0415512 1.0193906
9800 22.371239 -10.384104 0.34253854 1.0415512 1.0083102
9900 22.289367 -9.9488634 0.29499176 1.1412742 1.0083102
10000 22.518865 -10.279548 -0.48356734 1.1745152 1.0083102
Loop time of 0.879172 on 4 procs for 10000 steps with 361 atoms
Performance: 4913715.115 tau/day, 11374.341 timesteps/s
99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.11586 | 0.13009 | 0.14055 | 2.7 | 14.80
Bond | 0.054003 | 0.058475 | 0.063238 | 1.8 | 6.65
Neigh | 0.2865 | 0.29554 | 0.3049 | 1.2 | 33.62
Comm | 0.20988 | 0.24193 | 0.27748 | 4.9 | 27.52
Output | 0.0021532 | 0.0023131 | 0.00266 | 0.4 | 0.26
Modify | 0.043945 | 0.045592 | 0.047122 | 0.6 | 5.19
Other | | 0.1052 | | | 11.97
Nlocal: 90.25 ave 91 max 90 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 250.25 ave 257 max 247 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Neighs: 624.75 ave 739 max 519 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Total # of neighbors = 2499
Ave neighs/atom = 6.92244
Ave special neighs/atom = 5.61773
Neighbor list builds = 4881
Dangerous builds = 0
Total wall time: 0:00:00

120
examples/balance/log.27Sep16.balance.bond.slow.g++.4 → examples/balance/log.5Oct16.balance.bond.slow.g++.4
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@ -1,4 +1,4 @@
LAMMPS (26 Sep 2016) LAMMPS (5 Oct 2016)
# 2d circle of particles inside a box with LJ walls # 2d circle of particles inside a box with LJ walls
variable b index 0 variable b index 0
@ -108,9 +108,9 @@ Step Temp E_pair Press f_10[3] f_10
1300 0.32952819 0 0.124902 1.0083102 1.0083102 1300 0.32952819 0 0.124902 1.0083102 1.0083102
1400 0.34497365 0 0.12662081 1.0193906 1.0083102 1400 0.34497365 0 0.12662081 1.0193906 1.0083102
1500 0.33429243 0 0.096230972 1.0526316 1.0193906 1500 0.33429243 0 0.096230972 1.0526316 1.0193906
1600 0.33765387 0 0.025800542 1.0304709 1.0193906 1600 0.33765387 0 0.025800542 1.0304709 1.0083102
1700 0.35134464 0 -0.04422593 1.0415512 1.0083102 1700 0.35134464 0 -0.04422593 1.0415512 1.0083102
1800 0.35003859 0 -0.096745576 1.0304709 1.0083102 1800 0.35003859 0 -0.096745576 1.0304709 1.0193906
1900 0.33839618 0 -0.095465943 1.0193906 1.0083102 1900 0.33839618 0 -0.095465943 1.0193906 1.0083102
2000 0.33732078 0 -0.094652802 1.0083102 1.0083102 2000 0.33732078 0 -0.094652802 1.0083102 1.0083102
2100 0.34552238 0 -0.076729261 1.0304709 1.0083102 2100 0.34552238 0 -0.076729261 1.0304709 1.0083102
@ -181,9 +181,9 @@ Step Temp E_pair Press f_10[3] f_10
8600 0.33761673 0 -0.07069818 1.0193906 1.0083102 8600 0.33761673 0 -0.07069818 1.0193906 1.0083102
8700 0.34495452 0 -0.022458056 1.0193906 1.0193906 8700 0.34495452 0 -0.022458056 1.0193906 1.0193906
8800 0.33502983 0 0.027742411 1.0304709 1.0083102 8800 0.33502983 0 0.027742411 1.0304709 1.0083102
8900 0.35418591 0 0.092390134 1.0083102 1.0193906 8900 0.35418591 0 0.092390134 1.0083102 1.0083102
9000 0.31648387 0 0.12467398 1.0193906 1.0083102 9000 0.31648387 0 0.12467398 1.0193906 1.0083102
9100 0.33994825 0 0.14460327 1.0193906 1.0083102 9100 0.33994825 0 0.14460327 1.0193906 1.0193906
9200 0.33822571 0 0.11273284 1.0193906 1.0083102 9200 0.33822571 0 0.11273284 1.0193906 1.0083102
9300 0.33260773 0 0.060063671 1.0083102 1.0193906 9300 0.33260773 0 0.060063671 1.0083102 1.0193906
9400 0.36140305 0 0.021427642 1.0193906 1.0083102 9400 0.36140305 0 0.021427642 1.0193906 1.0083102
@ -192,18 +192,18 @@ Step Temp E_pair Press f_10[3] f_10
9700 0.32088235 0 -0.12027075 1.0193906 1.0083102 9700 0.32088235 0 -0.12027075 1.0193906 1.0083102
9800 0.3320823 0 -0.11602794 1.0415512 1.0083102 9800 0.3320823 0 -0.11602794 1.0415512 1.0083102
9900 0.33916442 0 -0.080281044 1.0083102 1.0083102 9900 0.33916442 0 -0.080281044 1.0083102 1.0083102
10000 0.34852268 0 -0.01000914 1.0193906 1.0083102 10000 0.34852268 0 -0.01000914 1.0193906 1.0193906
10100 0.32955942 0 0.04258493 1.0083102 1.0083102 10100 0.32955942 0 0.04258493 1.0083102 1.0083102
10200 0.34487898 0 0.086971308 1.0304709 1.0083102 10200 0.34487898 0 0.086971308 1.0304709 1.0083102
10300 0.32325593 0 0.11558149 1.0304709 1.0193906 10300 0.32325593 0 0.11558149 1.0304709 1.0083102
10400 0.30927871 0 0.12239437 1.0083102 1.0083102 10400 0.30927871 0 0.12239437 1.0083102 1.0193906
10500 0.33176799 0 0.12285937 1.0193906 1.0083102 10500 0.33176799 0 0.12285937 1.0193906 1.0083102
10600 0.35120027 0 0.084897432 1.0083102 1.0083102 10600 0.35120027 0 0.084897432 1.0083102 1.0083102
10700 0.33129697 0 0.0053089279 1.0193906 1.0193906 10700 0.33129697 0 0.0053089279 1.0193906 1.0193906
10800 0.36028769 0 -0.04280715 1.0193906 1.0083102 10800 0.36028769 0 -0.04280715 1.0193906 1.0083102
10900 0.35552287 0 -0.084955999 1.0193906 1.0193906 10900 0.35552287 0 -0.084955999 1.0193906 1.0304709
11000 0.3406024 0 -0.096554577 1.0083102 1.0083102 11000 0.3406024 0 -0.096554577 1.0083102 1.0083102
11100 0.33041202 0 -0.10703492 1.0304709 1.0193906 11100 0.33041202 0 -0.10703492 1.0304709 1.0083102
11200 0.32442686 0 -0.084328121 1.0304709 1.0083102 11200 0.32442686 0 -0.084328121 1.0304709 1.0083102
11300 0.35952468 0 -0.020191965 1.0304709 1.0193906 11300 0.35952468 0 -0.020191965 1.0304709 1.0193906
11400 0.34610624 0 0.03440148 1.0193906 1.0083102 11400 0.34610624 0 0.03440148 1.0193906 1.0083102
@ -214,7 +214,7 @@ Step Temp E_pair Press f_10[3] f_10
11900 0.33836678 0 0.067253864 1.0193906 1.0193906 11900 0.33836678 0 0.067253864 1.0193906 1.0193906
12000 0.34853314 0 0.03201448 1.0193906 1.0083102 12000 0.34853314 0 0.03201448 1.0193906 1.0083102
12100 0.34600048 0 -0.034833402 1.0304709 1.0083102 12100 0.34600048 0 -0.034833402 1.0304709 1.0083102
12200 0.33145631 0 -0.09865675 1.0193906 1.0083102 12200 0.33145631 0 -0.09865675 1.0193906 1.0193906
12300 0.32848884 0 -0.1248489 1.0193906 1.0193906 12300 0.32848884 0 -0.1248489 1.0193906 1.0193906
12400 0.3321344 0 -0.11266575 1.0083102 1.0083102 12400 0.3321344 0 -0.11266575 1.0083102 1.0083102
12500 0.32622305 0 -0.061634993 1.0304709 1.0083102 12500 0.32622305 0 -0.061634993 1.0304709 1.0083102
@ -225,11 +225,11 @@ Step Temp E_pair Press f_10[3] f_10
13000 0.31993287 0 0.13879926 1.0193906 1.0193906 13000 0.31993287 0 0.13879926 1.0193906 1.0193906
13100 0.3422918 0 0.11978905 1.0083102 1.0083102 13100 0.3422918 0 0.11978905 1.0083102 1.0083102
13200 0.33055236 0 0.062620483 1.0193906 1.0083102 13200 0.33055236 0 0.062620483 1.0193906 1.0083102
13300 0.34652207 0 0.0043833459 1.0304709 1.0083102 13300 0.34652207 0 0.0043833459 1.0304709 1.0193906
13400 0.33574661 0 -0.04691024 1.0304709 1.0083102 13400 0.33574661 0 -0.04691024 1.0304709 1.0193906
13500 0.33940837 0 -0.074241604 1.0304709 1.0083102 13500 0.33940837 0 -0.074241604 1.0304709 1.0193906
13600 0.32093414 0 -0.1078027 1.0193906 1.0193906 13600 0.32093414 0 -0.1078027 1.0193906 1.0083102
13700 0.34336597 0 -0.10544097 1.0193906 1.0193906 13700 0.34336597 0 -0.10544097 1.0193906 1.0083102
13800 0.35806461 0 -0.072531559 1.0193906 1.0083102 13800 0.35806461 0 -0.072531559 1.0193906 1.0083102
13900 0.35209713 0 -0.018851408 1.0083102 1.0083102 13900 0.35209713 0 -0.018851408 1.0083102 1.0083102
14000 0.35702629 0 0.061046366 1.0083102 1.0083102 14000 0.35702629 0 0.061046366 1.0083102 1.0083102
@ -240,18 +240,18 @@ Step Temp E_pair Press f_10[3] f_10
14500 0.35022184 0 0.083558031 1.0083102 1.0193906 14500 0.35022184 0 0.083558031 1.0083102 1.0193906
14600 0.34823843 0 0.024605569 1.0083102 1.0083102 14600 0.34823843 0 0.024605569 1.0083102 1.0083102
14700 0.35298973 0 -0.040418888 1.0193906 1.0083102 14700 0.35298973 0 -0.040418888 1.0193906 1.0083102
14800 0.33679845 0 -0.10067728 1.0193906 1.0193906 14800 0.33679845 0 -0.10067728 1.0193906 1.0083102
14900 0.32790966 0 -0.10925568 1.0193906 1.0083102 14900 0.32790966 0 -0.10925568 1.0193906 1.0083102
15000 0.34208495 0 -0.09568004 1.0193906 1.0083102 15000 0.34208495 0 -0.09568004 1.0193906 1.0083102
15100 0.33647529 0 -0.055652929 1.0083102 1.0083102 15100 0.33647529 0 -0.055652929 1.0083102 1.0083102
15200 0.35328398 0 -0.020236536 1.0193906 1.0193906 15200 0.35328398 0 -0.020236536 1.0193906 1.0193906
15300 0.34252669 0 0.026434179 1.0083102 1.0193906 15300 0.34252669 0 0.026434179 1.0083102 1.0193906
15400 0.34409435 0 0.094410599 1.0304709 1.0083102 15400 0.34409435 0 0.094410599 1.0304709 1.0083102
15500 0.32288994 0 0.12034455 1.0415512 1.0193906 15500 0.32288994 0 0.12034455 1.0415512 1.0083102
15600 0.32109689 0 0.13645185 1.0193906 1.0083102 15600 0.32109689 0 0.13645185 1.0193906 1.0083102
15700 0.33681572 0 0.098607746 1.0415512 1.0193906 15700 0.33681572 0 0.098607746 1.0415512 1.0083102
15800 0.33635195 0 0.05570715 1.0193906 1.0193906 15800 0.33635195 0 0.05570715 1.0193906 1.0193906
15900 0.34289757 0 0.013849092 1.0304709 1.0083102 15900 0.34289757 0 0.013849092 1.0304709 1.0193906
16000 0.34225547 0 -0.035597548 1.0304709 1.0083102 16000 0.34225547 0 -0.035597548 1.0304709 1.0083102
16100 0.33660991 0 -0.076931881 1.0193906 1.0193906 16100 0.33660991 0 -0.076931881 1.0193906 1.0193906
16200 0.32802152 0 -0.12765884 1.0083102 1.0083102 16200 0.32802152 0 -0.12765884 1.0083102 1.0083102
@ -261,23 +261,23 @@ Step Temp E_pair Press f_10[3] f_10
16600 0.35109001 0 0.041251169 1.0304709 1.0083102 16600 0.35109001 0 0.041251169 1.0304709 1.0083102
16700 0.34336905 0 0.077996627 1.0193906 1.0083102 16700 0.34336905 0 0.077996627 1.0193906 1.0083102
16800 0.33277414 0 0.11053634 1.0083102 1.0083102 16800 0.33277414 0 0.11053634 1.0083102 1.0083102
16900 0.32183338 0 0.11680626 1.0193906 1.0193906 16900 0.32183338 0 0.11680626 1.0193906 1.0083102
17000 0.34044352 0 0.10806555 1.0193906 1.0083102 17000 0.34044352 0 0.10806555 1.0193906 1.0083102
17100 0.32967873 0 0.067759786 1.0304709 1.0193906 17100 0.32967873 0 0.067759786 1.0304709 1.0193906
17200 0.36172278 0 -0.0048631904 1.0304709 1.0083102 17200 0.36172278 0 -0.0048631904 1.0304709 1.0083102
17300 0.35619435 0 -0.04215545 1.0193906 1.0083102 17300 0.35619435 0 -0.04215545 1.0193906 1.0083102
17400 0.34540936 0 -0.093994174 1.0193906 1.0193906 17400 0.34540936 0 -0.093994174 1.0193906 1.0083102
17500 0.33193585 0 -0.098831315 1.0083102 1.0193906 17500 0.33193585 0 -0.098831315 1.0083102 1.0193906
17600 0.3544756 0 -0.085660403 1.0193906 1.0083102 17600 0.3544756 0 -0.085660403 1.0193906 1.0083102
17700 0.34505209 0 -0.069640515 1.0304709 1.0193906 17700 0.34505209 0 -0.069640515 1.0304709 1.0193906
17800 0.36291124 0 -0.0063088133 1.0083102 1.0193906 17800 0.36291124 0 -0.0063088133 1.0083102 1.0193906
17900 0.34255705 0 0.046794555 1.0304709 1.0083102 17900 0.34255705 0 0.046794555 1.0304709 1.0083102
18000 0.34163238 0 0.11767705 1.0193906 1.0083102 18000 0.34163238 0 0.11767705 1.0193906 1.0193906
18100 0.3466445 0 0.1351712 1.0415512 1.0193906 18100 0.3466445 0 0.1351712 1.0415512 1.0193906
18200 0.33037668 0 0.12703659 1.0083102 1.0083102 18200 0.33037668 0 0.12703659 1.0083102 1.0083102
18300 0.33677404 0 0.10956306 1.0083102 1.0304709 18300 0.33677404 0 0.10956306 1.0083102 1.0304709
18400 0.34978954 0 0.087193072 1.0193906 1.0193906 18400 0.34978954 0 0.087193072 1.0193906 1.0193906
18500 0.33354363 0 0.051095814 1.0526316 1.0193906 18500 0.33354363 0 0.051095814 1.0526316 1.0083102
18600 0.34651729 0 0.0056245561 1.0304709 1.0193906 18600 0.34651729 0 0.0056245561 1.0304709 1.0193906
18700 0.32622232 0 -0.047319269 1.0083102 1.0193906 18700 0.32622232 0 -0.047319269 1.0083102 1.0193906
18800 0.32978847 0 -0.054929416 1.0304709 1.0193906 18800 0.32978847 0 -0.054929416 1.0304709 1.0193906
@ -298,8 +298,8 @@ Step Temp E_pair Press f_10[3] f_10
20300 0.34195438 0 0.072811099 1.0304709 1.0193906 20300 0.34195438 0 0.072811099 1.0304709 1.0193906
20400 0.31249563 0 0.10063541 1.0415512 1.0083102 20400 0.31249563 0 0.10063541 1.0415512 1.0083102
20500 0.31544938 0 0.1405794 1.0083102 1.0083102 20500 0.31544938 0 0.1405794 1.0083102 1.0083102
20600 0.30071644 0 0.12763486 1.0193906 1.0193906 20600 0.30071644 0 0.12763486 1.0193906 1.0304709
20700 0.2890265 0 0.1136651 1.0083102 1.0193906 20700 0.2890265 0 0.1136651 1.0083102 1.0083102
20800 0.28962296 0 0.094481978 1.0193906 1.0083102 20800 0.28962296 0 0.094481978 1.0193906 1.0083102
20900 0.29447212 0 0.0967165 1.0193906 1.0193906 20900 0.29447212 0 0.0967165 1.0193906 1.0193906
21000 0.31159961 0 0.067307231 1.0083102 1.0083102 21000 0.31159961 0 0.067307231 1.0083102 1.0083102
@ -314,7 +314,7 @@ Step Temp E_pair Press f_10[3] f_10
21900 0.32451958 0 0.068935768 1.0304709 1.0193906 21900 0.32451958 0 0.068935768 1.0304709 1.0193906
22000 0.35219298 0 0.067161227 1.0193906 1.0193906 22000 0.35219298 0 0.067161227 1.0193906 1.0193906
22100 0.34857705 0 0.032731746 1.0193906 1.0083102 22100 0.34857705 0 0.032731746 1.0193906 1.0083102
22200 0.34750227 0 0.0056917695 1.0193906 1.0193906 22200 0.34750227 0 0.0056917695 1.0193906 1.0083102
22300 0.34766017 0 -0.0027090483 1.0193906 1.0083102 22300 0.34766017 0 -0.0027090483 1.0193906 1.0083102
22400 0.33426062 0 -0.023196063 1.0304709 1.0193906 22400 0.33426062 0 -0.023196063 1.0304709 1.0193906
22500 0.34174625 0 -0.025019717 1.0083102 1.0083102 22500 0.34174625 0 -0.025019717 1.0083102 1.0083102
@ -328,15 +328,15 @@ Step Temp E_pair Press f_10[3] f_10
23300 0.32965664 0 0.035989589 1.0193906 1.0083102 23300 0.32965664 0 0.035989589 1.0193906 1.0083102
23400 0.30927749 0 0.024581106 1.0193906 1.0083102 23400 0.30927749 0 0.024581106 1.0193906 1.0083102
23500 0.32890632 0 0.01092479 1.0304709 1.0193906 23500 0.32890632 0 0.01092479 1.0304709 1.0193906
23600 0.34137438 0 0.0094839745 1.0193906 1.0193906 23600 0.34137438 0 0.0094839745 1.0193906 1.0083102
23700 0.34512638 0 -0.012392771 1.0304709 1.0193906 23700 0.34512638 0 -0.012392771 1.0304709 1.0193906
23800 0.31781354 0 -0.012908449 1.0193906 1.0193906 23800 0.31781354 0 -0.012908449 1.0193906 1.0193906
23900 0.32405513 0 -0.015018071 1.0415512 1.0083102 23900 0.32405513 0 -0.015018071 1.0415512 1.0193906
24000 0.33549728 0 -0.012812915 1.0193906 1.0193906 24000 0.33549728 0 -0.012812915 1.0193906 1.0193906
24100 0.31368736 0 -0.020818372 1.0304709 1.0193906 24100 0.31368736 0 -0.020818372 1.0304709 1.0193906
24200 0.33533836 0 0.0056121057 1.0083102 1.0193906 24200 0.33533836 0 0.0056121057 1.0083102 1.0083102
24300 0.32530627 0 0.018183931 1.0415512 1.0083102 24300 0.32530627 0 0.018183931 1.0415512 1.0083102
24400 0.31930662 0 0.027446878 1.0083102 1.0083102 24400 0.31930662 0 0.027446878 1.0083102 1.0193906
24500 0.33540302 0 0.040307455 1.0304709 1.0083102 24500 0.33540302 0 0.040307455 1.0304709 1.0083102
24600 0.34020431 0 0.027403921 1.0083102 1.0083102 24600 0.34020431 0 0.027403921 1.0083102 1.0083102
24700 0.3291814 0 0.01204865 1.0193906 1.0083102 24700 0.3291814 0 0.01204865 1.0193906 1.0083102
@ -357,29 +357,29 @@ Step Temp E_pair Press f_10[3] f_10
26200 0.35097144 0 0.012291703 1.0083102 1.0083102 26200 0.35097144 0 0.012291703 1.0083102 1.0083102
26300 0.34303792 0 0.00094823191 1.0083102 1.0193906 26300 0.34303792 0 0.00094823191 1.0083102 1.0193906
26400 0.33632665 0 -0.0026904889 1.0193906 1.0193906 26400 0.33632665 0 -0.0026904889 1.0193906 1.0193906
26500 0.33580127 0 -0.0074168555 1.0193906 1.0083102 26500 0.33580127 0 -0.0074168555 1.0193906 1.0193906
26600 0.33063188 0 -0.020378601 1.0083102 1.0193906 26600 0.33063188 0 -0.020378601 1.0083102 1.0193906
26700 0.33581846 0 -0.00084397268 1.0083102 1.0193906 26700 0.33581846 0 -0.00084397268 1.0083102 1.0193906
26800 0.32998532 0 0.015932208 1.0304709 1.0193906 26800 0.32998532 0 0.015932208 1.0304709 1.0304709
26900 0.33825444 0 0.010428603 1.0304709 1.0083102 26900 0.33825444 0 0.010428603 1.0304709 1.0083102
27000 0.32081518 0 0.019818223 1.0304709 1.0193906 27000 0.32081518 0 0.019818223 1.0304709 1.0193906
27100 0.31448098 0 0.020093416 1.0193906 1.0083102 27100 0.31448098 0 0.020093416 1.0193906 1.0083102
27200 0.32643684 0 0.021934917 1.0083102 1.0083102 27200 0.32643684 0 0.021934917 1.0083102 1.0083102
27300 0.33289466 0 0.023713072 1.0415512 1.0083102 27300 0.33289466 0 0.023713072 1.0415512 1.0083102
27400 0.32310744 0 0.024110945 1.0415512 1.0083102 27400 0.32310744 0 0.024110945 1.0415512 1.0083102
27500 0.33115619 0 0.0025776713 1.0304709 1.0193906 27500 0.33115619 0 0.0025776713 1.0304709 1.0083102
27600 0.33295887 0 -0.010710764 1.0304709 1.0193906 27600 0.33295887 0 -0.010710764 1.0304709 1.0193906
27700 0.32968876 0 -0.0064595905 1.0193906 1.0193906 27700 0.32968876 0 -0.0064595905 1.0193906 1.0083102
27800 0.34064581 0 -0.0086519116 1.0193906 1.0083102 27800 0.34064581 0 -0.0086519116 1.0193906 1.0083102
27900 0.33559187 0 -0.0055753593 1.0083102 1.0083102 27900 0.33559187 0 -0.0055753593 1.0083102 1.0083102
28000 0.32300727 0 -0.0004153384 1.0304709 1.0083102 28000 0.32300727 0 -0.0004153384 1.0304709 1.0083102
28100 0.32147461 0 -0.0058543412 1.0083102 1.0083102 28100 0.32147461 0 -0.0058543412 1.0083102 1.0193906
28200 0.35532383 0 0.013646951 1.0304709 1.0083102 28200 0.35532383 0 0.013646951 1.0304709 1.0083102
28300 0.31507942 0 0.026532255 1.0415512 1.0083102 28300 0.31507942 0 0.026532255 1.0415512 1.0193906
28400 0.32711006 0 0.033214981 1.0193906 1.0083102 28400 0.32711006 0 0.033214981 1.0193906 1.0083102
28500 0.34472462 0 0.028050837 1.0304709 1.0193906 28500 0.34472462 0 0.028050837 1.0304709 1.0193906
28600 0.33708059 0 0.019115676 1.0083102 1.0083102 28600 0.33708059 0 0.019115676 1.0083102 1.0083102
28700 0.34478087 0 0.023743689 1.0304709 1.0193906 28700 0.34478087 0 0.023743689 1.0304709 1.0083102
28800 0.34546686 0 0.0081772997 1.0304709 1.0083102 28800 0.34546686 0 0.0081772997 1.0304709 1.0083102
28900 0.34004886 0 0.017771865 1.0415512 1.0193906 28900 0.34004886 0 0.017771865 1.0415512 1.0193906
29000 0.33604232 0 -0.010505671 1.0304709 1.0193906 29000 0.33604232 0 -0.010505671 1.0304709 1.0193906
@ -408,24 +408,24 @@ Step Temp E_pair Press f_10[3] f_10
31300 0.32372541 0 0.01215566 1.0083102 1.0083102 31300 0.32372541 0 0.01215566 1.0083102 1.0083102
31400 0.32734692 0 0.016229397 1.0083102 1.0083102 31400 0.32734692 0 0.016229397 1.0083102 1.0083102
31500 0.33089262 0 0.0060426618 1.0083102 1.0083102 31500 0.33089262 0 0.0060426618 1.0083102 1.0083102
31600 0.34273493 0 -0.013456537 1.0083102 1.0083102 31600 0.34273493 0 -0.013456537 1.0083102 1.0193906
31700 0.32723905 0 -0.019243766 1.0193906 1.0083102 31700 0.32723905 0 -0.019243766 1.0193906 1.0193906
31800 0.33636488 0 0.0027814902 1.0083102 1.0083102 31800 0.33636488 0 0.0027814902 1.0083102 1.0083102
31900 0.32834805 0 0.00706877 1.0083102 1.0193906 31900 0.32834805 0 0.00706877 1.0083102 1.0083102
32000 0.33995148 0 0.0018383309 1.0193906 1.0193906 32000 0.33995148 0 0.0018383309 1.0193906 1.0193906
32100 0.33412282 0 0.0076455933 1.0083102 1.0083102 32100 0.33412282 0 0.0076455933 1.0083102 1.0083102
32200 0.34334884 0 0.023586129 1.0083102 1.0083102 32200 0.34334884 0 0.023586129 1.0083102 1.0083102
32300 0.32778925 0 0.020564321 1.0193906 1.0083102 32300 0.32778925 0 0.020564321 1.0193906 1.0083102
32400 0.33163443 0 0.038878463 1.0193906 1.0083102 32400 0.33163443 0 0.038878463 1.0193906 1.0083102
32500 0.32290345 0 0.022247461 1.0193906 1.0193906 32500 0.32290345 0 0.022247461 1.0193906 1.0193906
32600 0.34113954 0 0.010966365 1.0304709 1.0193906 32600 0.34113954 0 0.010966365 1.0304709 1.0083102
32700 0.33390633 0 0.0037777555 1.0193906 1.0083102 32700 0.33390633 0 0.0037777555 1.0193906 1.0083102
32800 0.34385341 0 0.010556575 1.0193906 1.0193906 32800 0.34385341 0 0.010556575 1.0193906 1.0193906
32900 0.32137047 0 0.00022027143 1.0526316 1.0193906 32900 0.32137047 0 0.00022027143 1.0526316 1.0193906
33000 0.32079172 0 -0.017261272 1.0193906 1.0193906 33000 0.32079172 0 -0.017261272 1.0193906 1.0193906
33100 0.33570882 0 -0.0051942206 1.0083102 1.0083102 33100 0.33570882 0 -0.0051942206 1.0083102 1.0083102
33200 0.34320894 0 -0.011515281 1.0304709 1.0083102 33200 0.34320894 0 -0.011515281 1.0304709 1.0193906
33300 0.32794746 0 -0.0018153673 1.0083102 1.0193906 33300 0.32794746 0 -0.0018153673 1.0083102 1.0083102
33400 0.33060982 0 0.027118146 1.0193906 1.0083102 33400 0.33060982 0 0.027118146 1.0193906 1.0083102
33500 0.33641809 0 0.02143035 1.0083102 1.0083102 33500 0.33641809 0 0.02143035 1.0083102 1.0083102
33600 0.33643061 0 0.020833068 1.0193906 1.0083102 33600 0.33643061 0 0.020833068 1.0193906 1.0083102
@ -434,7 +434,7 @@ Step Temp E_pair Press f_10[3] f_10
33900 0.31959761 0 0.021128147 1.0083102 1.0193906 33900 0.31959761 0 0.021128147 1.0083102 1.0193906
34000 0.33897984 0 0.015270986 1.0193906 1.0083102 34000 0.33897984 0 0.015270986 1.0193906 1.0083102
34100 0.32392267 0 0.0020130852 1.0304709 1.0193906 34100 0.32392267 0 0.0020130852 1.0304709 1.0193906
34200 0.33084514 0 -0.024316708 1.0193906 1.0193906 34200 0.33084514 0 -0.024316708 1.0193906 1.0083102
34300 0.3342259 0 -0.0059047764 1.0193906 1.0304709 34300 0.3342259 0 -0.0059047764 1.0193906 1.0304709
34400 0.33385098 0 0.0063818721 1.0193906 1.0083102 34400 0.33385098 0 0.0063818721 1.0193906 1.0083102
34500 0.33255603 0 -0.01023837 1.0083102 1.0304709 34500 0.33255603 0 -0.01023837 1.0083102 1.0304709
@ -446,7 +446,7 @@ Step Temp E_pair Press f_10[3] f_10
35100 0.3124942 0 0.011316548 1.0193906 1.0193906 35100 0.3124942 0 0.011316548 1.0193906 1.0193906
35200 0.34486416 0 0.011670127 1.0193906 1.0193906 35200 0.34486416 0 0.011670127 1.0193906 1.0193906
35300 0.33275353 0 0.020491246 1.0193906 1.0193906 35300 0.33275353 0 0.020491246 1.0193906 1.0193906
35400 0.33618763 0 0.014678874 1.0083102 1.0193906 35400 0.33618763 0 0.014678874 1.0083102 1.0083102
35500 0.32352282 0 -0.018568683 1.0193906 1.0193906 35500 0.32352282 0 -0.018568683 1.0193906 1.0193906
35600 0.32617903 0 -0.012796912 1.0193906 1.0193906 35600 0.32617903 0 -0.012796912 1.0193906 1.0193906
35700 0.32378048 0 -0.021318585 1.0193906 1.0083102 35700 0.32378048 0 -0.021318585 1.0193906 1.0083102
@ -459,15 +459,15 @@ Step Temp E_pair Press f_10[3] f_10
36400 0.32301096 0 0.019966746 1.0304709 1.0083102 36400 0.32301096 0 0.019966746 1.0304709 1.0083102
36500 0.35612028 0 0.036509556 1.0083102 1.0083102 36500 0.35612028 0 0.036509556 1.0083102 1.0083102
36600 0.33841597 0 -0.0042180605 1.0193906 1.0193906 36600 0.33841597 0 -0.0042180605 1.0193906 1.0193906
36700 0.34477654 0 -0.0052770853 1.0193906 1.0193906 36700 0.34477654 0 -0.0052770853 1.0193906 1.0083102
36800 0.33804317 0 -0.013751733 1.0083102 1.0083102 36800 0.33804317 0 -0.013751733 1.0083102 1.0083102
36900 0.35003816 0 -0.0021184393 1.0083102 1.0193906 36900 0.35003816 0 -0.0021184393 1.0083102 1.0083102
37000 0.32965041 0 -0.020900951 1.0193906 1.0083102 37000 0.32965041 0 -0.020900951 1.0193906 1.0083102
37100 0.34653095 0 -0.013667977 1.0193906 1.0083102 37100 0.34653095 0 -0.013667977 1.0193906 1.0083102
37200 0.35019871 0 -0.0071740923 1.0083102 1.0193906 37200 0.35019871 0 -0.0071740923 1.0083102 1.0193906
37300 0.34859745 0 0.02006041 1.0304709 1.0083102 37300 0.34859745 0 0.02006041 1.0304709 1.0083102
37400 0.35739859 0 0.020892822 1.0193906 1.0083102 37400 0.35739859 0 0.020892822 1.0193906 1.0083102
37500 0.34128859 0 0.041072111 1.0193906 1.0083102 37500 0.34128859 0 0.041072111 1.0193906 1.0193906
37600 0.33781905 0 0.023376738 1.0193906 1.0083102 37600 0.33781905 0 0.023376738 1.0193906 1.0083102
37700 0.32961874 0 0.030953741 1.0193906 1.0083102 37700 0.32961874 0 0.030953741 1.0193906 1.0083102
37800 0.343987 0 0.029579795 1.0083102 1.0083102 37800 0.343987 0 0.029579795 1.0083102 1.0083102
@ -481,7 +481,7 @@ Step Temp E_pair Press f_10[3] f_10
38600 0.32322402 0 0.053453832 1.0193906 1.0304709 38600 0.32322402 0 0.053453832 1.0193906 1.0304709
38700 0.33843057 0 0.076264534 1.0083102 1.0193906 38700 0.33843057 0 0.076264534 1.0083102 1.0193906
38800 0.31350741 0 0.064733869 1.0415512 1.0083102 38800 0.31350741 0 0.064733869 1.0415512 1.0083102
38900 0.31943061 0 0.067836769 1.0304709 1.0083102 38900 0.31943061 0 0.067836769 1.0304709 1.0193906
39000 0.33775583 0 0.0788316 1.0193906 1.0193906 39000 0.33775583 0 0.0788316 1.0193906 1.0193906
39100 0.34256036 0 0.075874935 1.0083102 1.0193906 39100 0.34256036 0 0.075874935 1.0083102 1.0193906
39200 0.33128527 0 0.071610976 1.0193906 1.0083102 39200 0.33128527 0 0.071610976 1.0193906 1.0083102
@ -493,21 +493,21 @@ Step Temp E_pair Press f_10[3] f_10
39800 0.34878036 0 0.0092881327 1.0083102 1.0193906 39800 0.34878036 0 0.0092881327 1.0083102 1.0193906
39900 0.35225411 0 -0.011341599 1.0083102 1.0193906 39900 0.35225411 0 -0.011341599 1.0083102 1.0193906
40000 0.36309266 0 0.0050869295 1.0304709 1.0083102 40000 0.36309266 0 0.0050869295 1.0304709 1.0083102
Loop time of 1.07961 on 4 procs for 40000 steps with 361 atoms Loop time of 1.17534 on 4 procs for 40000 steps with 361 atoms
Performance: 16005824.195 tau/day, 37050.519 timesteps/s Performance: 14702186.196 tau/day, 34032.838 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads 99.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.019289 | 0.021061 | 0.024797 | 1.5 | 1.95 Pair | 0.019205 | 0.020313 | 0.022204 | 0.8 | 1.73
Bond | 0.21005 | 0.23732 | 0.26838 | 5.0 | 21.98 Bond | 0.21255 | 0.23651 | 0.26839 | 4.9 | 20.12
Neigh | 0.15978 | 0.16143 | 0.16328 | 0.4 | 14.95 Neigh | 0.16301 | 0.16427 | 0.16578 | 0.3 | 13.98
Comm | 0.2817 | 0.32626 | 0.36457 | 5.8 | 30.22 Comm | 0.33528 | 0.37951 | 0.4139 | 5.3 | 32.29
Output | 0.0069985 | 0.0075181 | 0.0087821 | 0.8 | 0.70 Output | 0.0084457 | 0.0089972 | 0.010254 | 0.8 | 0.77
Modify | 0.1463 | 0.15235 | 0.16128 | 1.5 | 14.11 Modify | 0.15906 | 0.16078 | 0.16308 | 0.4 | 13.68
Other | | 0.1737 | | | 16.09 Other | | 0.205 | | | 17.44
Nlocal: 90.25 ave 91 max 89 min Nlocal: 90.25 ave 91 max 89 min
Histogram: 1 0 0 0 0 1 0 0 0 2 Histogram: 1 0 0 0 0 1 0 0 0 2

129
examples/balance/log.27Sep16.balance.clock.dynamic.g++.4 → examples/balance/log.5Oct16.balance.clock.dynamic.g++.4
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@ -1,4 +1,4 @@
LAMMPS (26 Sep 2016) LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
@ -70,27 +70,27 @@ Step Temp E_pair E_mol TotEng Press Volume
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 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 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
Loop time of 2.31899 on 4 procs for 500 steps with 4000 atoms Loop time of 2.33547 on 4 procs for 500 steps with 4000 atoms
Performance: 93143.824 tau/day, 215.611 timesteps/s Performance: 92486.710 tau/day, 214.090 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads 99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.1238 | 1.43 | 1.6724 | 19.4 | 61.66 Pair | 1.1405 | 1.4342 | 1.6755 | 19.8 | 61.41
Neigh | 0.26414 | 0.3845 | 0.55604 | 20.2 | 16.58 Neigh | 0.26612 | 0.40331 | 0.57095 | 21.3 | 17.27
Comm | 0.36444 | 0.48475 | 0.61759 | 15.3 | 20.90 Comm | 0.3676 | 0.47776 | 0.60114 | 14.4 | 20.46
Output | 0.00027871 | 0.00032145 | 0.00035334 | 0.2 | 0.01 Output | 0.00025606 | 0.00029331 | 0.00032091 | 0.1 | 0.01
Modify | 0.0064867 | 0.0086303 | 0.011487 | 2.3 | 0.37 Modify | 0.0068483 | 0.008993 | 0.012159 | 2.3 | 0.39
Other | | 0.01078 | | | 0.46 Other | | 0.01091 | | | 0.47
Nlocal: 1000 ave 1565 max 584 min Nlocal: 1000 ave 1541 max 597 min
Histogram: 2 0 0 0 0 0 1 0 0 1 Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8752 ave 9835 max 8078 min Nghost: 8756.5 ave 9859 max 8068 min
Histogram: 2 0 0 0 0 1 0 0 0 1 Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 149308 ave 161748 max 133300 min Neighs: 149308 ave 164475 max 126288 min
Histogram: 1 0 0 1 0 0 0 0 1 1 Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 597231 Total # of neighbors = 597231
Ave neighs/atom = 149.308 Ave neighs/atom = 149.308
@ -110,27 +110,27 @@ Step Temp E_pair E_mol TotEng Press Volume
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 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 950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
Loop time of 2.32391 on 4 procs for 500 steps with 4000 atoms Loop time of 2.16422 on 4 procs for 500 steps with 4000 atoms
Performance: 92946.753 tau/day, 215.155 timesteps/s Performance: 99804.786 tau/day, 231.030 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads 99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.1054 | 1.4081 | 1.6402 | 19.8 | 60.59 Pair | 1.1704 | 1.3643 | 1.5256 | 13.9 | 63.04
Neigh | 0.28061 | 0.4047 | 0.57291 | 19.7 | 17.41 Neigh | 0.252 | 0.39989 | 0.57798 | 23.0 | 18.48
Comm | 0.38485 | 0.4918 | 0.62503 | 15.5 | 21.16 Comm | 0.36005 | 0.38026 | 0.399 | 2.7 | 17.57
Output | 0.00028014 | 0.00031483 | 0.00032997 | 0.1 | 0.01 Output | 0.00026989 | 0.00029516 | 0.00030947 | 0.1 | 0.01
Modify | 0.0064781 | 0.0084658 | 0.011106 | 2.2 | 0.36 Modify | 0.0062692 | 0.0085821 | 0.011907 | 2.6 | 0.40
Other | | 0.01051 | | | 0.45 Other | | 0.01089 | | | 0.50
Nlocal: 1000 ave 1560 max 593 min Nlocal: 1000 ave 1546 max 611 min
Histogram: 2 0 0 0 0 0 1 0 0 1 Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8716.25 ave 9788 max 8009 min Nghost: 8720 ave 9802 max 8007 min
Histogram: 2 0 0 0 0 1 0 0 0 1 Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 150170 ave 164293 max 129469 min Neighs: 150170 ave 167512 max 125941 min
Histogram: 1 0 0 0 1 0 0 0 0 2 Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 600678 Total # of neighbors = 600678
Ave neighs/atom = 150.169 Ave neighs/atom = 150.169
@ -138,7 +138,7 @@ Neighbor list builds = 53
Dangerous builds = 0 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 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 run 500
Memory usage per processor = 3.06519 Mbytes Memory usage per processor = 3.04802 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137 1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
@ -151,27 +151,27 @@ Step Temp E_pair E_mol TotEng Press Volume
1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 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 1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
Loop time of 2.13659 on 4 procs for 500 steps with 4000 atoms Loop time of 2.17454 on 4 procs for 500 steps with 4000 atoms
Performance: 101095.806 tau/day, 234.018 timesteps/s Performance: 99331.198 tau/day, 229.933 timesteps/s
99.6% CPU use with 4 MPI tasks x no OpenMP threads 99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.3372 | 1.3773 | 1.4155 | 2.5 | 64.46 Pair | 1.1909 | 1.3814 | 1.5474 | 12.7 | 63.53
Neigh | 0.22376 | 0.37791 | 0.57496 | 25.4 | 17.69 Neigh | 0.24882 | 0.38781 | 0.5563 | 22.6 | 17.83
Comm | 0.20357 | 0.36123 | 0.52777 | 25.5 | 16.91 Comm | 0.35985 | 0.38559 | 0.4055 | 3.0 | 17.73
Output | 0.00029254 | 0.00034094 | 0.00039411 | 0.2 | 0.02 Output | 0.00030994 | 0.00033677 | 0.00035214 | 0.1 | 0.02
Modify | 0.0056622 | 0.0082379 | 0.01147 | 2.9 | 0.39 Modify | 0.0060136 | 0.008362 | 0.011491 | 2.6 | 0.38
Other | | 0.01156 | | | 0.54 Other | | 0.01102 | | | 0.51
Nlocal: 1000 ave 1629 max 525 min Nlocal: 1000 ave 1555 max 581 min
Histogram: 2 0 0 0 0 0 0 1 0 1 Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 8647.25 ave 9725 max 7935 min Nghost: 8695.5 ave 9791 max 8011 min
Histogram: 2 0 0 0 0 1 0 0 0 1 Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 150494 ave 161009 max 143434 min Neighs: 150494 ave 160074 max 132359 min
Histogram: 1 1 0 0 1 0 0 0 0 1 Histogram: 1 0 0 0 0 0 1 0 0 2
Total # of neighbors = 601974 Total # of neighbors = 601974
Ave neighs/atom = 150.494 Ave neighs/atom = 150.494
@ -181,41 +181,40 @@ run 500
Memory usage per processor = 3.06519 Mbytes Memory usage per processor = 3.06519 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
1550 0.55327017 -6.2750125 0 -5.4453148 -1.9506584 4738.2137 1550 0.55327018 -6.2750125 0 -5.4453148 -1.9506585 4738.2137
1600 0.54419003 -6.2612622 0 -5.4451812 -1.8559437 4738.2137 1600 0.54419003 -6.2612622 0 -5.4451812 -1.8559437 4738.2137
1650 0.54710034 -6.2661978 0 -5.4457525 -1.8882831 4738.2137 1650 0.54710035 -6.2661979 0 -5.4457525 -1.8882833 4738.2137
1700 0.53665689 -6.2504958 0 -5.4457117 -1.8068004 4738.2137 1700 0.53665692 -6.2504957 0 -5.4457116 -1.8068001 4738.2137
1750 0.54864706 -6.2681124 0 -5.4453476 -1.8662646 4738.2137 1750 0.54864726 -6.2681127 0 -5.4453476 -1.8662658 4738.2137
1800 0.54476202 -6.2615083 0 -5.4445696 -1.8352824 4738.2137 1800 0.54476256 -6.2615132 0 -5.4445736 -1.8352921 4738.2137
1850 0.54142953 -6.2555505 0 -5.4436093 -1.8005654 4738.2137 1850 0.54142913 -6.2555501 0 -5.4436094 -1.8005632 4738.2137
1900 0.53992431 -6.254135 0 -5.444451 -1.7768688 4738.2137 1900 0.53992543 -6.2541365 0 -5.4444509 -1.7768749 4738.2137
1950 0.54665954 -6.2640971 0 -5.4443128 -1.7947032 4738.2137 1950 0.54666257 -6.2641014 0 -5.4443125 -1.7947215 4738.2137
2000 0.54557798 -6.2625416 0 -5.4443793 -1.8072514 4738.2137 2000 0.54557432 -6.2625445 0 -5.4443876 -1.8072402 4738.2137
Loop time of 2.17499 on 4 procs for 500 steps with 4000 atoms Loop time of 2.13804 on 4 procs for 500 steps with 4000 atoms
Performance: 99310.978 tau/day, 229.887 timesteps/s Performance: 101026.937 tau/day, 233.859 timesteps/s
99.6% CPU use with 4 MPI tasks x no OpenMP threads 99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.3333 | 1.3705 | 1.397 | 2.0 | 63.01 Pair | 1.2063 | 1.3671 | 1.4849 | 9.7 | 63.94
Neigh | 0.24071 | 0.41014 | 0.62928 | 26.6 | 18.86 Neigh | 0.25593 | 0.41674 | 0.59932 | 24.5 | 19.49
Comm | 0.19069 | 0.37486 | 0.53972 | 26.6 | 17.23 Comm | 0.25287 | 0.33513 | 0.39698 | 9.9 | 15.67
Output | 0.00031614 | 0.00035483 | 0.00040388 | 0.2 | 0.02 Output | 0.00024056 | 0.00026721 | 0.00028205 | 0.1 | 0.01
Modify | 0.0057304 | 0.0083074 | 0.01159 | 2.8 | 0.38 Modify | 0.0058651 | 0.0082419 | 0.011365 | 2.7 | 0.39
Other | | 0.01083 | | | 0.50 Other | | 0.01061 | | | 0.50
Nlocal: 1000 ave 1628 max 523 min Nlocal: 1000 ave 1513 max 612 min
Histogram: 2 0 0 0 0 0 0 1 0 1 Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 8641.5 ave 9769 max 7941 min Nghost: 8685.25 ave 9861 max 7992 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Neighs: 151654 ave 163181 max 145045 min
Histogram: 2 0 0 0 1 0 0 0 0 1 Histogram: 2 0 0 0 1 0 0 0 0 1
Neighs: 151657 ave 173252 max 122114 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Total # of neighbors = 606616 Total # of neighbors = 606628
Ave neighs/atom = 151.654 Ave neighs/atom = 151.657
Neighbor list builds = 56 Neighbor list builds = 56
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:08
Total wall time: 0:00:09

94
examples/balance/log.27Sep16.balance.clock.static.g++.4 → examples/balance/log.5Oct16.balance.clock.static.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (26 Sep 2016) LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
@ -42,7 +42,7 @@ Neighbor list info ...
master list distance cutoff = 5.3 master list distance cutoff = 5.3
ghost atom cutoff = 5.3 ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 7 7 7 binsize = 2.65 -> bins = 7 7 7
rebalancing time: 0.000447989 seconds rebalancing time: 0.000463963 seconds
iteration count = 2 iteration count = 2
time weight factor: 1 time weight factor: 1
initial/final max load/proc = 1200 1200 initial/final max load/proc = 1200 1200
@ -71,20 +71,20 @@ Step Temp E_pair E_mol TotEng Press
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
Loop time of 1.42972 on 4 procs for 250 steps with 4000 atoms Loop time of 1.40211 on 4 procs for 250 steps with 4000 atoms
Performance: 75539.346 tau/day, 174.860 timesteps/s Performance: 77026.670 tau/day, 178.302 timesteps/s
98.9% CPU use with 4 MPI tasks x no OpenMP threads 98.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.34009 | 0.65732 | 1.1925 | 42.3 | 45.98 Pair | 0.35738 | 0.65181 | 1.1696 | 41.3 | 46.49
Neigh | 0.1324 | 0.17067 | 0.19962 | 6.6 | 11.94 Neigh | 0.13196 | 0.17021 | 0.20914 | 7.5 | 12.14
Comm | 0.03502 | 0.5933 | 0.88766 | 45.1 | 41.50 Comm | 0.034142 | 0.57176 | 0.88483 | 44.5 | 40.78
Output | 0.0001173 | 0.00012749 | 0.00013947 | 0.1 | 0.01 Output | 0.0001142 | 0.0001266 | 0.00014806 | 0.1 | 0.01
Modify | 0.0024164 | 0.0032778 | 0.0040991 | 1.0 | 0.23 Modify | 0.0023732 | 0.0032824 | 0.0044029 | 1.3 | 0.23
Other | | 0.00502 | | | 0.35 Other | | 0.004928 | | | 0.35
Nlocal: 1000 ave 1263 max 712 min Nlocal: 1000 ave 1263 max 712 min
Histogram: 1 0 0 0 1 0 1 0 0 1 Histogram: 1 0 0 0 1 0 1 0 0 1
@ -98,16 +98,16 @@ Ave neighs/atom = 149.325
Neighbor list builds = 23 Neighbor list builds = 23
Dangerous builds = 0 Dangerous builds = 0
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
rebalancing time: 0.000354052 seconds rebalancing time: 0.000343084 seconds
iteration count = 4 iteration count = 5
time weight factor: 1 time weight factor: 1
initial/final max load/proc = 1673.83 1097.18 initial/final max load/proc = 1.35965 0.878579
initial/final imbalance factor = 1.67383 1.09718 initial/final imbalance factor = 1.65405 1.06882
x cuts: 0 0.296875 0.453125 0.605469 1 x cuts: 0 0.304688 0.460938 0.634766 1
y cuts: 0 1 y cuts: 0 1
z cuts: 0 1 z cuts: 0 1
run 250 run 250
Memory usage per processor = 2.7999 Mbytes Memory usage per processor = 2.78273 Mbytes
Step Temp E_pair E_mol TotEng Press Step Temp E_pair E_mol TotEng Press
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 300 0.5477618 -6.2678071 0 -5.4463698 -1.997842
@ -115,39 +115,39 @@ Step Temp E_pair E_mol TotEng Press
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 400 0.53241503 -6.2453665 0 -5.4469436 -1.878594
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
Loop time of 1.10579 on 4 procs for 250 steps with 4000 atoms Loop time of 1.06588 on 4 procs for 250 steps with 4000 atoms
Performance: 97667.971 tau/day, 226.083 timesteps/s Performance: 101324.291 tau/day, 234.547 timesteps/s
99.2% CPU use with 4 MPI tasks x no OpenMP threads 99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.47383 | 0.65917 | 0.86391 | 21.2 | 59.61 Pair | 0.45977 | 0.64931 | 0.82184 | 17.0 | 60.92
Neigh | 0.12071 | 0.17144 | 0.23972 | 11.6 | 15.50 Neigh | 0.11586 | 0.17099 | 0.23942 | 12.5 | 16.04
Comm | 0.10061 | 0.26652 | 0.39924 | 24.8 | 24.10 Comm | 0.10905 | 0.23692 | 0.35707 | 18.4 | 22.23
Output | 0.00012779 | 0.00014991 | 0.00018096 | 0.2 | 0.01 Output | 0.00011897 | 0.00014734 | 0.00017262 | 0.2 | 0.01
Modify | 0.0021801 | 0.0032307 | 0.0047314 | 1.8 | 0.29 Modify | 0.0020723 | 0.0032738 | 0.0047829 | 2.0 | 0.31
Other | | 0.005272 | | | 0.48 Other | | 0.005239 | | | 0.49
Nlocal: 1000 ave 1479 max 635 min Nlocal: 1000 ave 1435 max 639 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Nghost: 8759.5 ave 9918 max 7969 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 149356 ave 195930 max 110209 min
Histogram: 2 0 0 0 0 0 0 1 0 1 Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 8679.75 ave 9430 max 7994 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs: 149356 ave 184268 max 102258 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Total # of neighbors = 597424 Total # of neighbors = 597424
Ave neighs/atom = 149.356 Ave neighs/atom = 149.356
Neighbor list builds = 24 Neighbor list builds = 24
Dangerous builds = 0 Dangerous builds = 0
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
rebalancing time: 0.000221968 seconds rebalancing time: 0.000194073 seconds
iteration count = 4 iteration count = 4
time weight factor: 1 time weight factor: 1
initial/final max load/proc = 1200.06 1176.79 initial/final max load/proc = 0.948736 0.898491
initial/final imbalance factor = 1.20006 1.17679 initial/final imbalance factor = 1.15657 1.09532
x cuts: 0 0.306641 0.443359 0.595947 1 x cuts: 0 0.314453 0.451172 0.602173 1
y cuts: 0 1 y cuts: 0 1
z cuts: 0 1 z cuts: 0 1
run 250 run 250
@ -159,27 +159,27 @@ Step Temp E_pair E_mol TotEng Press
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 650 0.54526651 -6.265098 0 -5.4474027 -2.0303672
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 700 0.54369381 -6.263201 0 -5.4478642 -1.9921967
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
Loop time of 1.10659 on 4 procs for 250 steps with 4000 atoms Loop time of 1.02789 on 4 procs for 250 steps with 4000 atoms
Performance: 97597.325 tau/day, 225.920 timesteps/s Performance: 105069.856 tau/day, 243.217 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads 99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.59596 | 0.67205 | 0.81576 | 10.9 | 60.73 Pair | 0.51012 | 0.64726 | 0.75553 | 11.2 | 62.97
Neigh | 0.098 | 0.18193 | 0.2707 | 16.7 | 16.44 Neigh | 0.10374 | 0.17664 | 0.25597 | 15.7 | 17.19
Comm | 0.15524 | 0.24375 | 0.40352 | 19.4 | 22.03 Comm | 0.10147 | 0.19583 | 0.28425 | 16.9 | 19.05
Output | 0.00013709 | 0.00017041 | 0.00020695 | 0.2 | 0.02 Output | 0.00011802 | 0.000139 | 0.00015593 | 0.1 | 0.01
Modify | 0.0016487 | 0.0032793 | 0.0050011 | 2.4 | 0.30 Modify | 0.0017936 | 0.0032012 | 0.0047436 | 2.3 | 0.31
Other | | 0.005414 | | | 0.49 Other | | 0.004817 | | | 0.47
Nlocal: 1000 ave 1580 max 493 min Nlocal: 1000 ave 1518 max 524 min
Histogram: 1 1 0 0 0 0 0 1 0 1 Histogram: 1 1 0 0 0 0 0 1 0 1
Nghost: 8736.5 ave 9808 max 8009 min Nghost: 8714.5 ave 9870 max 7980 min
Histogram: 2 0 0 0 0 1 0 0 0 1 Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 149124 ave 178715 max 132100 min Neighs: 149124 ave 173877 max 119242 min
Histogram: 2 0 0 1 0 0 0 0 0 1 Histogram: 1 0 0 1 0 0 0 1 0 1
Total # of neighbors = 596497 Total # of neighbors = 596497
Ave neighs/atom = 149.124 Ave neighs/atom = 149.124

202
examples/balance/log.5Oct16.balance.g++.4 Normal file
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@ -0,0 +1,202 @@
LAMMPS (5 Oct 2016)
# 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
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 ...
1 neighbor list requests
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
Memory usage per processor = 2.48839 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 1.0083102
600 26.247693 -29.692706 7.9887712 1.3074792 1.0083102
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 17.214458 -20.726965 6.3578918 1.0304709 1.0193906
1300 16.42404 -19.757268 3.9028429 1.1191136 1.0083102
1400 15.012286 -18.095045 1.7699868 1.0858726 1.0193906
1500 13.853156 -16.929243 1.0730365 1.0858726 1.0193906
1600 13.655251 -16.659753 2.1723498 1.0747922 1.0083102
1700 12.675328 -15.550697 1.8710911 1.0415512 1.0193906
1800 12.657349 -15.825827 1.9350712 1.0193906 1.0193906
1900 12.857141 -15.773 1.7624119 1.0193906 1.0304709
2000 11.856547 -14.727128 1.7186493 1.1080332 1.0083102
2100 12.113322 -14.953592 1.4400251 1.0415512 1.0193906
2200 11.545208 -14.363826 1.1597272 1.0969529 1.0083102
2300 11.433966 -14.302533 1.5537689 1.0969529 1.0083102
2400 11.577739 -14.385288 1.3175128 1.0526316 1.0193906
2500 11.308903 -14.130976 1.0372 1.0304709 1.0193906
2600 11.03881 -13.846505 1.498497 1.0304709 1.0083102
2700 10.70089 -13.790867 1.4450907 1.0637119 1.0083102
2800 10.805792 -13.563219 1.2192081 1.0415512 1.0083102
2900 10.421157 -13.168851 1.402862 1.0304709 1.0083102
3000 10.400588 -13.097548 1.0337744 1.0526316 1.0083102
3100 10.358923 -13.069844 0.90449608 1.0637119 1.0304709
3200 10.006549 -12.712754 1.2690601 1.0415512 1.0083102
3300 9.6601046 -12.398878 0.9892202 1.0193906 1.0083102
3400 9.8691691 -12.644347 1.0763164 1.0526316 1.0193906
3500 9.4257858 -12.095325 1.3422009 1.0747922 1.0193906
3600 9.8117461 -12.559789 1.0175443 1.0415512 1.0083102
3700 9.1821286 -11.849911 1.4515013 1.0415512 1.0083102
3800 9.3099882 -12.081373 0.90072272 1.0193906 1.0193906
3900 9.478143 -12.141401 1.0850242 1.0193906 1.0083102
4000 9.2104886 -11.866265 0.69822096 1.0304709 1.0083102
4100 8.8886161 -11.56296 0.89116764 1.0083102 1.0083102
4200 8.7477884 -11.435867 1.155131 1.0415512 1.0083102
4300 8.8404671 -11.475073 0.73376033 1.0193906 1.0083102
4400 9.0720052 -11.722172 1.1153459 1.0193906 1.0193906
4500 8.4943391 -11.10353 0.98158121 1.0304709 1.0193906
4600 8.6208392 -11.25783 0.52722218 1.0304709 1.0304709
4700 8.355727 -10.974506 0.9215792 1.0526316 1.0083102
4800 7.9464294 -10.531082 0.96217105 1.0193906 1.0193906
4900 8.1538037 -10.74077 0.93322839 1.0526316 1.0083102
5000 8.0560766 -10.668117 0.89914093 1.0083102 1.0083102
5100 7.8109289 -10.391977 0.89999269 1.0637119 1.0083102
5200 7.5452618 -10.199853 0.85038647 1.0415512 1.0083102
5300 7.5551774 -10.134568 0.48669864 1.0193906 1.0193906
5400 7.5427574 -10.109261 0.51382249 1.0304709 1.0083102
5500 7.3322385 -9.8794018 0.39341727 1.0304709 1.0193906
5600 7.1576966 -9.7228317 0.49695339 1.0637119 1.0193906
5700 6.9753083 -9.5665538 0.63845281 1.0637119 1.0193906
5800 7.2002518 -9.7545436 0.8869362 1.0304709 1.0083102
5900 6.7877615 -9.4201982 1.150461 1.0415512 1.0083102
6000 7.2316113 -9.7609318 0.56956179 1.0083102 1.0083102
6100 6.8517997 -9.3662525 0.69127091 1.0083102 1.0193906
6200 6.7332571 -9.2601934 0.64092541 1.0747922 1.0193906
6300 7.2653962 -9.812989 1.0089331 1.0415512 1.0193906
6400 6.9924469 -9.5198187 0.50623927 1.0193906 1.0083102
6500 6.7976268 -9.3171977 0.37708413 1.0304709 1.0193906
6600 7.1400261 -9.6453688 0.51672188 1.0415512 1.0193906
6700 7.0874791 -9.6159675 0.23431446 1.0193906 1.0083102
6800 7.0934248 -9.6288017 0.73112796 1.0083102 1.0193906
6900 7.0402806 -9.6881643 0.65441466 1.0193906 1.0193906
7000 6.6077988 -9.1981347 0.81515889 1.0193906 1.0083102
7100 6.6804693 -9.1892523 0.46231433 1.0193906 1.0083102
7200 6.7050761 -9.2536735 0.68422675 1.0083102 1.0083102
7300 6.6980524 -9.2116982 0.77722939 1.0083102 1.0193906
7400 6.9237141 -9.4504319 0.50584321 1.0083102 1.0193906
7500 6.7457236 -9.2517367 0.41774845 1.0193906 1.0083102
7600 6.140572 -8.6271314 0.47012282 1.0193906 1.0193906
7700 6.3154289 -8.8060017 0.30256453 1.0193906 1.0083102
7800 6.4817555 -9.0034539 0.48964815 1.0193906 1.0193906
7900 6.5509105 -9.046808 0.26620539 1.0304709 1.0083102
8000 6.1907919 -8.7009493 0.36431296 1.0193906 1.0083102
8100 6.6773106 -9.1825184 0.63034715 1.0193906 1.0083102
8200 6.3651832 -8.865283 0.41221098 1.0193906 1.0193906
8300 6.5319342 -9.0474918 0.50861431 1.0193906 1.0193906
8400 6.0026097 -8.4829924 0.61261898 1.0304709 1.0193906
8500 6.264053 -8.7484184 0.22150916 1.0193906 1.0193906
8600 6.4822013 -8.9786803 0.79519176 1.0415512 1.0083102
8700 6.1133663 -8.5901382 0.66131133 1.0193906 1.0193906
8800 5.7750595 -8.2366077 0.54475083 1.0415512 1.0193906
8900 5.7948059 -8.2720683 0.66374336 1.0083102 1.0083102
9000 6.0180401 -8.4602116 0.35964058 1.0193906 1.0083102
9100 5.6468037 -8.1226322 0.33562506 1.0083102 1.0083102
9200 6.0286609 -8.4948458 0.81948932 1.0083102 1.0083102
9300 5.3272121 -7.7564142 0.59727196 1.0193906 1.0083102
9400 5.3686107 -7.8108198 0.49158335 1.0193906 1.0083102
9500 5.5578127 -7.9767984 0.54325782 1.0083102 1.0083102
9600 5.3535292 -7.7952435 0.51871219 1.0083102 1.0083102
9700 5.2229146 -7.6572219 0.82526944 1.0193906 1.0193906
9800 5.5316834 -7.9694409 -0.06268606 1.0193906 1.0083102
9900 5.3195142 -7.7834343 0.98223661 1.0083102 1.0083102
10000 5.4133458 -7.8543365 0.23338829 1.0304709 1.0083102
Loop time of 0.41562 on 4 procs for 10000 steps with 361 atoms
Performance: 10394107.789 tau/day, 24060.435 timesteps/s
98.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.061998 | 0.074455 | 0.095533 | 4.7 | 17.91
Neigh | 0.065831 | 0.070617 | 0.081226 | 2.4 | 16.99
Comm | 0.11365 | 0.14064 | 0.16052 | 5.3 | 33.84
Output | 0.0021498 | 0.0023028 | 0.0026829 | 0.5 | 0.55
Modify | 0.040329 | 0.04214 | 0.043329 | 0.5 | 10.14
Other | | 0.08546 | | | 20.56
Nlocal: 90.25 ave 91 max 90 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 22 ave 25 max 18 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Neighs: 252.75 ave 342 max 132 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 1011
Ave neighs/atom = 2.80055
Neighbor list builds = 3495
Dangerous builds = 0
Total wall time: 0:00:00

20
examples/balance/log.27Sep16.balance.group.dynamic.g++.4 → examples/balance/log.5Oct16.balance.group.dynamic.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (26 Sep 2016) LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
@ -43,7 +43,7 @@ Neighbor list info ...
master list distance cutoff = 5.3 master list distance cutoff = 5.3
ghost atom cutoff = 5.3 ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 7 7 7 binsize = 2.65 -> bins = 7 7 7
rebalancing time: 0.000452042 seconds rebalancing time: 0.000472069 seconds
iteration count = 2 iteration count = 2
group weights: fast=1 slow=1 group weights: fast=1 slow=1
initial/final max load/proc = 1200 1200 initial/final max load/proc = 1200 1200
@ -74,20 +74,20 @@ Step Temp E_pair E_mol TotEng Press Volume
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 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 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
Loop time of 1.48606 on 4 procs for 250 steps with 4000 atoms Loop time of 1.40299 on 4 procs for 250 steps with 4000 atoms
Performance: 72675.623 tau/day, 168.231 timesteps/s Performance: 76978.657 tau/day, 178.191 timesteps/s
99.0% CPU use with 4 MPI tasks x no OpenMP threads 99.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.23243 | 0.67 | 1.2235 | 47.4 | 45.09 Pair | 0.22572 | 0.65681 | 1.1571 | 45.2 | 46.82
Neigh | 0.17043 | 0.18781 | 0.21572 | 4.1 | 12.64 Neigh | 0.16769 | 0.18555 | 0.20139 | 3.0 | 13.23
Comm | 0.036635 | 0.61802 | 1.0727 | 51.6 | 41.59 Comm | 0.033973 | 0.55042 | 0.99983 | 51.1 | 39.23
Output | 0.00011992 | 0.00013161 | 0.00015426 | 0.1 | 0.01 Output | 0.00012207 | 0.00013012 | 0.00014353 | 0.1 | 0.01
Modify | 0.005506 | 0.0055596 | 0.0056329 | 0.1 | 0.37 Modify | 0.0053966 | 0.0054266 | 0.0054569 | 0.0 | 0.39
Other | | 0.004531 | | | 0.30 Other | | 0.004645 | | | 0.33
Nlocal: 1000 ave 1001 max 999 min Nlocal: 1000 ave 1001 max 999 min
Histogram: 1 0 0 0 0 2 0 0 0 1 Histogram: 1 0 0 0 0 2 0 0 0 1

30
examples/balance/log.27Sep16.balance.group.static.g++.4 → examples/balance/log.5Oct16.balance.group.static.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (26 Sep 2016) LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
@ -38,7 +38,7 @@ Neighbor list info ...
master list distance cutoff = 5.3 master list distance cutoff = 5.3
ghost atom cutoff = 5.3 ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 7 7 7 binsize = 2.65 -> bins = 7 7 7
rebalancing time: 0.000433922 seconds rebalancing time: 0.00113606 seconds
iteration count = 2 iteration count = 2
initial/final max load/proc = 1200 1200 initial/final max load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2 initial/final imbalance factor = 1.2 1.2
@ -47,7 +47,7 @@ Neighbor list info ...
z cuts: 0 1 z cuts: 0 1
balance 1.0 x uniform balance 1.0 x uniform
rebalancing time: 0.000152826 seconds rebalancing time: 0.00050211 seconds
iteration count = 0 iteration count = 0
initial/final max load/proc = 1200 1200 initial/final max load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2 initial/final imbalance factor = 1.2 1.2
@ -57,7 +57,7 @@ balance 1.0 x uniform
variable weight atom (type==1)*1.0+(type==2)*v_factor 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 balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
rebalancing time: 0.000287056 seconds rebalancing time: 0.000926018 seconds
iteration count = 2 iteration count = 2
weight variable: weight weight variable: weight
initial/final max load/proc = 1200 1200 initial/final max load/proc = 1200 1200
@ -67,7 +67,7 @@ balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
z cuts: 0 1 z cuts: 0 1
balance 1.0 x uniform balance 1.0 x uniform
rebalancing time: 0.00011611 seconds rebalancing time: 0.000455856 seconds
iteration count = 0 iteration count = 0
initial/final max load/proc = 1200 1200 initial/final max load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2 initial/final imbalance factor = 1.2 1.2
@ -81,7 +81,7 @@ group slow type 2
1400 atoms in group slow 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 ${factor} # out weighted_group.txt
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0 balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
rebalancing time: 0.000248909 seconds rebalancing time: 0.00071907 seconds
iteration count = 2 iteration count = 2
group weights: fast=1 slow=1 group weights: fast=1 slow=1
initial/final max load/proc = 1200 1200 initial/final max load/proc = 1200 1200
@ -110,20 +110,20 @@ Step Temp E_pair E_mol TotEng Press
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
Loop time of 1.41033 on 4 procs for 250 steps with 4000 atoms Loop time of 1.42478 on 4 procs for 250 steps with 4000 atoms
Performance: 76577.913 tau/day, 177.264 timesteps/s Performance: 75800.979 tau/day, 175.465 timesteps/s
98.7% CPU use with 4 MPI tasks x no OpenMP threads 99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.33785 | 0.6592 | 1.1713 | 41.7 | 46.74 Pair | 0.35155 | 0.65282 | 1.1868 | 42.1 | 45.82
Neigh | 0.14133 | 0.17129 | 0.19681 | 5.6 | 12.15 Neigh | 0.12951 | 0.16927 | 0.20492 | 7.4 | 11.88
Comm | 0.039078 | 0.57085 | 0.87566 | 45.3 | 40.48 Comm | 0.03706 | 0.59419 | 0.90483 | 44.8 | 41.70
Output | 0.00022721 | 0.00024492 | 0.00026417 | 0.1 | 0.02 Output | 0.00011921 | 0.00013947 | 0.00015664 | 0.1 | 0.01
Modify | 0.0025113 | 0.0033261 | 0.0040808 | 1.0 | 0.24 Modify | 0.0023413 | 0.0032853 | 0.0043154 | 1.2 | 0.23
Other | | 0.005427 | | | 0.38 Other | | 0.005085 | | | 0.36
Nlocal: 1000 ave 1263 max 712 min Nlocal: 1000 ave 1263 max 712 min
Histogram: 1 0 0 0 1 0 1 0 0 1 Histogram: 1 0 0 0 1 0 1 0 0 1

44
examples/balance/log.27Sep16.balance.kspace.g++.4 → examples/balance/log.5Oct16.balance.kspace.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (26 Sep 2016) LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
@ -75,36 +75,36 @@ Step Temp E_pair E_mol TotEng Press Volume
150 13.992056 47.731988 0 68.714825 140.56926 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 200 11.617635 52.509395 0 69.931491 142.6933 4738.2137
250 13.536262 48.330072 0 68.629389 133.91619 4738.2137 250 13.536262 48.330072 0 68.629389 133.91619 4738.2137
300 12.619724 50.326376 0 69.25123 132.46494 4738.2137 300 12.619739 50.32635 0 69.251226 132.46483 4738.2137
350 14.513005 50.110693 0 71.874758 143.39284 4738.2137 350 14.513905 50.104058 0 71.869473 143.37708 4738.2137
400 12.429702 49.690909 0 68.3308 130.0808 4738.2137 400 12.410226 49.786147 0 68.396832 130.38693 4738.2137
450 13.928225 50.969523 0 71.856637 144.44675 4738.2137 450 13.812498 51.076195 0 71.789763 144.8252 4738.2137
500 13.286368 50.355522 0 70.280091 137.2389 4738.2137 500 13.278792 50.270368 0 70.183575 136.8547 4738.2137
Loop time of 4.79482 on 4 procs for 500 steps with 4000 atoms Loop time of 5.24456 on 4 procs for 500 steps with 4000 atoms
Performance: 45048.596 tau/day, 104.279 timesteps/s Performance: 41185.531 tau/day, 95.337 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads 98.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.85927 | 1.571 | 2.2092 | 51.0 | 32.76 Pair | 0.64469 | 1.5898 | 2.5249 | 68.8 | 30.31
Kspace | 0.61247 | 1.982 | 3.2697 | 85.3 | 41.34 Kspace | 0.63052 | 2.3872 | 3.9848 | 97.6 | 45.52
Neigh | 0.2976 | 0.98099 | 1.8525 | 68.1 | 20.46 Neigh | 0.2153 | 0.986 | 1.9625 | 76.8 | 18.80
Comm | 0.090759 | 0.23335 | 0.34356 | 22.4 | 4.87 Comm | 0.094079 | 0.25333 | 0.3749 | 23.9 | 4.83
Output | 0.00027442 | 0.00034857 | 0.0004065 | 0.3 | 0.01 Output | 0.0002811 | 0.00035048 | 0.00040078 | 0.3 | 0.01
Modify | 0.013081 | 0.016089 | 0.0201 | 2.3 | 0.34 Modify | 0.013268 | 0.016651 | 0.021077 | 2.6 | 0.32
Other | | 0.01104 | | | 0.23 Other | | 0.01122 | | | 0.21
Nlocal: 1000 ave 1853 max 359 min Nlocal: 1000 ave 2010 max 228 min
Histogram: 2 0 0 0 0 0 0 1 0 1 Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 7773.5 ave 9196 max 6355 min Nghost: 7559.75 ave 9255 max 5915 min
Histogram: 2 0 0 0 0 0 0 0 0 2 Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 127368 ave 180948 max 71698 min Neighs: 127415 ave 215720 max 45292 min
Histogram: 2 0 0 0 0 0 0 0 0 2 Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 509471 Total # of neighbors = 509660
Ave neighs/atom = 127.368 Ave neighs/atom = 127.415
Neighbor list builds = 124 Neighbor list builds = 124
Dangerous builds = 97 Dangerous builds = 97
Total wall time: 0:00:04 Total wall time: 0:00:05

126
examples/balance/log.27Sep16.balance.neigh.dynamic.g++.4 → examples/balance/log.5Oct16.balance.neigh.dynamic.g++.4
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@ -1,4 +1,4 @@
LAMMPS (26 Sep 2016) LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
@ -57,7 +57,7 @@ Neighbor list info ...
master list distance cutoff = 5.3 master list distance cutoff = 5.3
ghost atom cutoff = 5.3 ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 7 7 7 binsize = 2.65 -> bins = 7 7 7
WARNING: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65) WARNING: Balance weight neigh skipped b/c no list found (../imbalance_neigh.cpp:67)
Memory usage per processor = 3.0442 Mbytes Memory usage per processor = 3.0442 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
@ -71,26 +71,26 @@ Step Temp E_pair E_mol TotEng Press Volume
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 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 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
Loop time of 2.27598 on 4 procs for 500 steps with 4000 atoms Loop time of 2.30888 on 4 procs for 500 steps with 4000 atoms
Performance: 94904.173 tau/day, 219.686 timesteps/s Performance: 93551.974 tau/day, 216.555 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads 99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.1158 | 1.4132 | 1.6545 | 19.0 | 62.09 Pair | 1.0928 | 1.4128 | 1.6873 | 21.3 | 61.19
Neigh | 0.25541 | 0.38197 | 0.55281 | 20.3 | 16.78 Neigh | 0.26037 | 0.38342 | 0.55053 | 20.2 | 16.61
Comm | 0.33626 | 0.46086 | 0.58471 | 14.7 | 20.25 Comm | 0.33912 | 0.49342 | 0.644 | 18.3 | 21.37
Output | 0.00030327 | 0.00033396 | 0.0003922 | 0.2 | 0.01 Output | 0.00029206 | 0.00033247 | 0.00037789 | 0.2 | 0.01
Modify | 0.0061643 | 0.0082641 | 0.011169 | 2.4 | 0.36 Modify | 0.0062437 | 0.0082552 | 0.010971 | 2.2 | 0.36
Other | | 0.01137 | | | 0.50 Other | | 0.01067 | | | 0.46
Nlocal: 1000 ave 1551 max 604 min Nlocal: 1000 ave 1549 max 605 min
Histogram: 2 0 0 0 0 0 1 0 0 1 Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8754.75 ave 9849 max 8074 min Nghost: 8755 ave 9851 max 8071 min
Histogram: 2 0 0 0 0 1 0 0 0 1 Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 149308 ave 163995 max 129030 min Neighs: 149308 ave 164554 max 128538 min
Histogram: 1 0 0 1 0 0 0 0 0 2 Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 597231 Total # of neighbors = 597231
@ -111,26 +111,26 @@ Step Temp E_pair E_mol TotEng Press Volume
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 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 950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
Loop time of 2.14853 on 4 procs for 500 steps with 4000 atoms Loop time of 2.16949 on 4 procs for 500 steps with 4000 atoms
Performance: 100533.652 tau/day, 232.717 timesteps/s Performance: 99562.401 tau/day, 230.469 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads 99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.1688 | 1.3591 | 1.5126 | 13.1 | 63.26 Pair | 1.1466 | 1.3644 | 1.5476 | 15.2 | 62.89
Neigh | 0.24981 | 0.38774 | 0.57835 | 22.5 | 18.05 Neigh | 0.25492 | 0.38744 | 0.57253 | 22.1 | 17.86
Comm | 0.36101 | 0.38157 | 0.41179 | 3.0 | 17.76 Comm | 0.34836 | 0.39805 | 0.45037 | 6.7 | 18.35
Output | 0.00031686 | 0.00034499 | 0.00040627 | 0.2 | 0.02 Output | 0.00028539 | 0.00031531 | 0.00037646 | 0.2 | 0.01
Modify | 0.0059092 | 0.0082516 | 0.011432 | 2.6 | 0.38 Modify | 0.0060055 | 0.008239 | 0.011282 | 2.5 | 0.38
Other | | 0.01149 | | | 0.53 Other | | 0.01107 | | | 0.51
Nlocal: 1000 ave 1559 max 601 min Nlocal: 1000 ave 1569 max 595 min
Histogram: 2 0 0 0 0 0 1 0 0 1 Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8717.25 ave 9789 max 8011 min Nghost: 8715.25 ave 9779 max 8018 min
Histogram: 2 0 0 0 0 1 0 0 0 1 Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 150170 ave 165071 max 129263 min Neighs: 150170 ave 163282 max 132114 min
Histogram: 1 0 0 1 0 0 0 0 0 2 Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 600678 Total # of neighbors = 600678
@ -148,29 +148,29 @@ Step Temp E_pair E_mol TotEng Press Volume
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 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 1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 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 1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137 1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
1500 0.54223342 -6.2591056 0 -5.4459588 -1.886698 4738.2137 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
Loop time of 2.13806 on 4 procs for 500 steps with 4000 atoms Loop time of 2.17283 on 4 procs for 500 steps with 4000 atoms
Performance: 101026.160 tau/day, 233.857 timesteps/s Performance: 99409.423 tau/day, 230.114 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads 99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.1911 | 1.3674 | 1.5133 | 12.4 | 63.95 Pair | 1.1581 | 1.3768 | 1.574 | 15.8 | 63.37
Neigh | 0.2394 | 0.37334 | 0.55622 | 22.2 | 17.46 Neigh | 0.24753 | 0.3727 | 0.54533 | 21.2 | 17.15
Comm | 0.36084 | 0.37761 | 0.409 | 3.0 | 17.66 Comm | 0.33306 | 0.40373 | 0.47481 | 9.3 | 18.58
Output | 0.00030899 | 0.00033534 | 0.00039768 | 0.2 | 0.02 Output | 0.00036979 | 0.0003832 | 0.00039721 | 0.0 | 0.02
Modify | 0.0060141 | 0.0083458 | 0.011389 | 2.6 | 0.39 Modify | 0.0059896 | 0.0082257 | 0.011168 | 2.5 | 0.38
Other | | 0.01105 | | | 0.52 Other | | 0.01095 | | | 0.50
Nlocal: 1000 ave 1545 max 604 min Nlocal: 1000 ave 1543 max 605 min
Histogram: 2 0 0 0 0 0 1 0 0 1 Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8704 ave 9801 max 7983 min Nghost: 8704.5 ave 9803 max 7983 min
Histogram: 2 0 0 0 0 1 0 0 0 1 Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 150494 ave 165851 max 129789 min Neighs: 150494 ave 166334 max 129306 min
Histogram: 1 0 0 1 0 0 0 0 0 2 Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 601974 Total # of neighbors = 601974
@ -180,41 +180,41 @@ Dangerous builds = 0
run 500 run 500
Memory usage per processor = 3.06519 Mbytes Memory usage per processor = 3.06519 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
1500 0.54223342 -6.2591056 0 -5.4459588 -1.886698 4738.2137 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
1550 0.55327017 -6.2750125 0 -5.4453147 -1.9506581 4738.2137 1550 0.55327018 -6.2750126 0 -5.4453148 -1.9506585 4738.2137
1600 0.54419032 -6.2612626 0 -5.4451812 -1.8559458 4738.2137 1600 0.54419004 -6.2612622 0 -5.4451812 -1.8559437 4738.2137
1650 0.54710059 -6.2661984 0 -5.4457527 -1.8882842 4738.2137 1650 0.54710034 -6.2661938 0 -5.4457484 -1.8882763 4738.2137
1700 0.53665689 -6.2504959 0 -5.4457118 -1.8067985 4738.2137 1700 0.53665691 -6.2504958 0 -5.4457117 -1.8068009 4738.2137
1750 0.54864916 -6.2681196 0 -5.4453516 -1.8662894 4738.2137 1750 0.5486471 -6.2681127 0 -5.4453478 -1.8662656 4738.2137
1800 0.54476391 -6.2615108 0 -5.4445692 -1.8352746 4738.2137 1800 0.54476222 -6.2615086 0 -5.4445695 -1.8352838 4738.2137
1850 0.54142945 -6.2555553 0 -5.4436142 -1.8005732 4738.2137 1850 0.54143048 -6.2555517 0 -5.443609 -1.8005726 4738.2137
1900 0.53992253 -6.2541407 0 -5.4444594 -1.7768992 4738.2137 1900 0.53992511 -6.254136 0 -5.4444508 -1.7768715 4738.2137
1950 0.54663678 -6.2640967 0 -5.4443465 -1.7945736 4738.2137 1950 0.54665895 -6.2640958 0 -5.4443124 -1.7946993 4738.2137
2000 0.54563235 -6.2626431 0 -5.4443992 -1.807693 4738.2137 2000 0.5455751 -6.2625337 0 -5.4443756 -1.8072242 4738.2137
Loop time of 2.18212 on 4 procs for 500 steps with 4000 atoms Loop time of 2.20474 on 4 procs for 500 steps with 4000 atoms
Performance: 98986.300 tau/day, 229.135 timesteps/s Performance: 97970.946 tau/day, 226.785 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads 99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.1776 | 1.3712 | 1.5256 | 13.4 | 62.84 Pair | 1.1731 | 1.3783 | 1.5498 | 14.7 | 62.51
Neigh | 0.26314 | 0.4065 | 0.59956 | 22.6 | 18.63 Neigh | 0.26429 | 0.40654 | 0.59777 | 22.6 | 18.44
Comm | 0.36859 | 0.3845 | 0.41286 | 2.7 | 17.62 Comm | 0.36731 | 0.40043 | 0.44935 | 5.2 | 18.16
Output | 0.00031281 | 0.00033575 | 0.00039792 | 0.2 | 0.02 Output | 0.00030565 | 0.00033122 | 0.00039625 | 0.2 | 0.02
Modify | 0.0058827 | 0.0082896 | 0.011639 | 2.7 | 0.38 Modify | 0.0059974 | 0.008266 | 0.01132 | 2.6 | 0.37
Other | | 0.01133 | | | 0.52 Other | | 0.01088 | | | 0.49
Nlocal: 1000 ave 1544 max 605 min Nlocal: 1000 ave 1539 max 607 min
Histogram: 2 0 0 0 0 0 1 0 0 1 Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8676.25 ave 9831 max 7985 min Nghost: 8677 ave 9837 max 7981 min
Histogram: 2 0 0 0 1 0 0 0 0 1 Histogram: 2 0 0 0 1 0 0 0 0 1
Neighs: 151653 ave 166956 max 130753 min Neighs: 151655 ave 168263 max 129443 min
Histogram: 1 0 0 1 0 0 0 0 0 2 Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 606611 Total # of neighbors = 606619
Ave neighs/atom = 151.653 Ave neighs/atom = 151.655
Neighbor list builds = 56 Neighbor list builds = 56
Dangerous builds = 0 Dangerous builds = 0

64
examples/balance/log.27Sep16.balance.neigh.rcb.g++.4 → examples/balance/log.5Oct16.balance.neigh.rcb.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (26 Sep 2016) LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
@ -60,7 +60,7 @@ Neighbor list info ...
master list distance cutoff = 5.3 master list distance cutoff = 5.3
ghost atom cutoff = 5.3 ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 7 7 7 binsize = 2.65 -> bins = 7 7 7
WARNING: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65) WARNING: Balance weight neigh skipped b/c no list found (../imbalance_neigh.cpp:67)
Memory usage per processor = 2.90262 Mbytes Memory usage per processor = 2.90262 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
@ -69,34 +69,34 @@ Step Temp E_pair E_mol TotEng Press Volume
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 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 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
Loop time of 0.943947 on 4 procs for 250 steps with 4000 atoms Loop time of 0.956315 on 4 procs for 250 steps with 4000 atoms
Performance: 114413.252 tau/day, 264.845 timesteps/s Performance: 112933.523 tau/day, 261.420 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads 99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.64601 | 0.66027 | 0.67403 | 1.2 | 69.95 Pair | 0.5859 | 0.6311 | 0.66986 | 4.1 | 65.99
Neigh | 0.18111 | 0.18828 | 0.1953 | 1.2 | 19.95 Neigh | 0.16996 | 0.18014 | 0.19678 | 2.4 | 18.84
Comm | 0.072217 | 0.084395 | 0.096822 | 3.4 | 8.94 Comm | 0.078254 | 0.13416 | 0.18229 | 10.9 | 14.03
Output | 0.00016904 | 0.00018668 | 0.00020409 | 0.1 | 0.02 Output | 0.00025582 | 0.0002594 | 0.00026608 | 0.0 | 0.03
Modify | 0.005301 | 0.0055165 | 0.0056343 | 0.2 | 0.58 Modify | 0.0051248 | 0.0054137 | 0.0057077 | 0.3 | 0.57
Other | | 0.005294 | | | 0.56 Other | | 0.005242 | | | 0.55
Nlocal: 1000 ave 1004 max 996 min Nlocal: 1000 ave 1103 max 932 min
Histogram: 1 0 0 1 0 0 1 0 0 1 Histogram: 2 0 0 0 0 1 0 0 0 1
Nghost: 7674 ave 7678 max 7668 min Nghost: 7617 ave 7871 max 7360 min
Histogram: 1 0 0 0 0 0 1 0 1 1 Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 149349 ave 150214 max 148735 min Neighs: 149349 ave 169737 max 137211 min
Histogram: 1 0 1 0 1 0 0 0 0 1 Histogram: 2 0 0 0 1 0 0 0 0 1
Total # of neighbors = 597396 Total # of neighbors = 597396
Ave neighs/atom = 149.349 Ave neighs/atom = 149.349
Neighbor list builds = 25 Neighbor list builds = 25
Dangerous builds = 0 Dangerous builds = 0
run 250 run 250
Memory usage per processor = 2.9031 Mbytes Memory usage per processor = 2.90266 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 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 300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
@ -104,27 +104,27 @@ Step Temp E_pair E_mol TotEng Press Volume
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 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 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
Loop time of 0.886707 on 4 procs for 250 steps with 4000 atoms Loop time of 0.97826 on 4 procs for 250 steps with 4000 atoms
Performance: 121798.994 tau/day, 281.942 timesteps/s Performance: 110400.094 tau/day, 255.556 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads 99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.6277 | 0.63292 | 0.64433 | 0.8 | 71.38 Pair | 0.62013 | 0.63258 | 0.63864 | 0.9 | 64.66
Neigh | 0.1778 | 0.17937 | 0.18309 | 0.5 | 20.23 Neigh | 0.17712 | 0.18068 | 0.18788 | 1.0 | 18.47
Comm | 0.05461 | 0.06445 | 0.070518 | 2.3 | 7.27 Comm | 0.14206 | 0.15504 | 0.17108 | 2.7 | 15.85
Output | 0.00015926 | 0.00017142 | 0.00018311 | 0.1 | 0.02 Output | 0.00014997 | 0.00018102 | 0.000247 | 0.3 | 0.02
Modify | 0.0050013 | 0.0050754 | 0.0051844 | 0.1 | 0.57 Modify | 0.0047612 | 0.0049355 | 0.0050402 | 0.1 | 0.50
Other | | 0.004719 | | | 0.53 Other | | 0.004845 | | | 0.50
Nlocal: 1000 ave 1008 max 990 min Nlocal: 1000 ave 1003 max 997 min
Histogram: 1 0 0 1 0 0 0 0 1 1 Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 7665.5 ave 7675 max 7650 min Nghost: 7662.75 ave 7668 max 7656 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Neighs: 149308 ave 149883 max 148467 min
Histogram: 1 0 0 0 1 0 0 0 1 1 Histogram: 1 0 0 0 1 0 0 0 1 1
Neighs: 149308 ave 151009 max 146887 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 597231 Total # of neighbors = 597231
Ave neighs/atom = 149.308 Ave neighs/atom = 149.308

104
examples/balance/log.27Sep16.balance.neigh.static.g++.4 → examples/balance/log.5Oct16.balance.neigh.static.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (26 Sep 2016) LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
@ -38,8 +38,8 @@ Neighbor list info ...
master list distance cutoff = 5.3 master list distance cutoff = 5.3
ghost atom cutoff = 5.3 ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 7 7 7 binsize = 2.65 -> bins = 7 7 7
WARNING: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65) WARNING: Balance weight neigh skipped b/c no list found (../imbalance_neigh.cpp:67)
rebalancing time: 0.00040102 seconds rebalancing time: 0.00039506 seconds
iteration count = 3 iteration count = 3
neigh weight factor: 0.8 neigh weight factor: 0.8
initial/final max load/proc = 1200 1000 initial/final max load/proc = 1200 1000
@ -68,20 +68,20 @@ Step Temp E_pair E_mol TotEng Press
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
Loop time of 1.42566 on 4 procs for 250 steps with 4000 atoms Loop time of 1.41104 on 4 procs for 250 steps with 4000 atoms
99.0% CPU use with 4 MPI tasks x no OpenMP threads 98.7% CPU use with 4 MPI tasks x no OpenMP threads
balance 1.0 shift x 10 1.0 weight neigh 0.8 balance 1.0 shift x 10 1.0 weight neigh 0.8
rebalancing time: 0.000426054 seconds rebalancing time: 0.000409126 seconds
iteration count = 10 iteration count = 10
neigh weight factor: 0.8 neigh weight factor: 0.8
initial/final max load/proc = 1687.06 1002.87 initial/final max load/proc = 220132 125739
initial/final imbalance factor = 1.68662 1.0026 initial/final imbalance factor = 1.75833 1.00436
x cuts: 0 0.306885 0.452881 0.599335 1 x cuts: 0 0.304443 0.450928 0.626678 1
y cuts: 0 1 y cuts: 0 1
z cuts: 0 1 z cuts: 0 1
run 250 post no run 250 post no
Memory usage per processor = 2.7999 Mbytes Memory usage per processor = 2.78273 Mbytes
Step Temp E_pair E_mol TotEng Press Step Temp E_pair E_mol TotEng Press
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 300 0.5477618 -6.2678071 0 -5.4463698 -1.997842
@ -89,16 +89,16 @@ Step Temp E_pair E_mol TotEng Press
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 400 0.53241503 -6.2453665 0 -5.4469436 -1.878594
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
Loop time of 1.02512 on 4 procs for 250 steps with 4000 atoms Loop time of 1.06236 on 4 procs for 250 steps with 4000 atoms
99.4% CPU use with 4 MPI tasks x no OpenMP threads 99.4% CPU use with 4 MPI tasks x no OpenMP threads
balance 1.0 shift x 10 1.0 weight neigh 0.8 balance 1.0 shift x 10 1.0 weight neigh 0.8
rebalancing time: 0.000252008 seconds rebalancing time: 0.000265121 seconds
iteration count = 10 iteration count = 10
neigh weight factor: 0.8 neigh weight factor: 0.8
initial/final max load/proc = 1054.41 1008.56 initial/final max load/proc = 147109 128929
initial/final imbalance factor = 1.05567 1.00976 initial/final imbalance factor = 1.14487 1.00338
x cuts: 0 0.303588 0.449887 0.597189 1 x cuts: 0 0.304873 0.449926 0.59527 1
y cuts: 0 1 y cuts: 0 1
z cuts: 0 1 z cuts: 0 1
run 250 post no run 250 post no
@ -110,17 +110,17 @@ Step Temp E_pair E_mol TotEng Press
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 650 0.54526651 -6.265098 0 -5.4474027 -2.0303672
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 700 0.54369381 -6.263201 0 -5.4478642 -1.9921967
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
Loop time of 1.03672 on 4 procs for 250 steps with 4000 atoms Loop time of 1.02794 on 4 procs for 250 steps with 4000 atoms
99.5% CPU use with 4 MPI tasks x no OpenMP threads 99.6% CPU use with 4 MPI tasks x no OpenMP threads
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6 balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
rebalancing time: 0.000267982 seconds rebalancing time: 0.000314951 seconds
iteration count = 10 iteration count = 10
neigh weight factor: 0.8 neigh weight factor: 0.8
time weight factor: 0.6 time weight factor: 0.6
initial/final max load/proc = 1393.27 1116.61 initial/final max load/proc = 109.37 93.2369
initial/final imbalance factor = 1.25201 1.0034 initial/final imbalance factor = 1.17599 1.00252
x cuts: 0 0.337163 0.448601 0.555904 1 x cuts: 0 0.31323 0.448651 0.560211 1
y cuts: 0 1 y cuts: 0 1
z cuts: 0 1 z cuts: 0 1
run 250 run 250
@ -132,40 +132,40 @@ Step Temp E_pair E_mol TotEng Press
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
Loop time of 1.07042 on 4 procs for 250 steps with 4000 atoms Loop time of 1.0482 on 4 procs for 250 steps with 4000 atoms
Performance: 100895.237 tau/day, 233.554 timesteps/s Performance: 103033.455 tau/day, 238.503 timesteps/s
99.3% CPU use with 4 MPI tasks x no OpenMP threads 99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.56894 | 0.64706 | 0.72522 | 8.1 | 60.45 Pair | 0.59706 | 0.65768 | 0.71098 | 5.8 | 62.74
Neigh | 0.091286 | 0.17756 | 0.29256 | 20.9 | 16.59 Neigh | 0.094988 | 0.17834 | 0.28455 | 19.8 | 17.01
Comm | 0.042178 | 0.23721 | 0.40194 | 31.6 | 22.16 Comm | 0.057361 | 0.20341 | 0.34531 | 28.7 | 19.41
Output | 0.00012493 | 0.0001505 | 0.00017571 | 0.1 | 0.01 Output | 0.00013709 | 0.00020045 | 0.0002768 | 0.4 | 0.02
Modify | 0.0016253 | 0.0032219 | 0.0054028 | 2.9 | 0.30 Modify | 0.0016088 | 0.0032223 | 0.0052993 | 2.8 | 0.31
Other | | 0.005214 | | | 0.49 Other | | 0.005343 | | | 0.51
Nlocal: 1000 ave 1695 max 489 min Nlocal: 1000 ave 1684 max 506 min
Histogram: 2 0 0 0 0 0 1 0 0 1 Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 8733.5 ave 10199 max 7650 min Nghost: 8706.25 ave 10207 max 7655 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Neighs: 150170 ave 163204 max 140236 min
Histogram: 2 0 0 0 0 0 1 0 0 1 Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 150170 ave 166473 max 132232 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 600681 Total # of neighbors = 600681
Ave neighs/atom = 150.17 Ave neighs/atom = 150.17
Neighbor list builds = 25 Neighbor list builds = 25
Dangerous builds = 0 Dangerous builds = 0
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6 balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
rebalancing time: 0.000238895 seconds rebalancing time: 0.000258207 seconds
iteration count = 10 iteration count = 10
neigh weight factor: 0.8 neigh weight factor: 0.8
time weight factor: 0.6 time weight factor: 0.6
initial/final max load/proc = 1167.62 1095.43 initial/final max load/proc = 96.6033 94.7484
initial/final imbalance factor = 1.07395 1.00755 initial/final imbalance factor = 1.0231 1.00345
x cuts: 0 0.345978 0.449963 0.551398 1 x cuts: 0 0.315478 0.450068 0.579538 1
y cuts: 0 1 y cuts: 0 1
z cuts: 0 1 z cuts: 0 1
run 250 run 250
@ -177,27 +177,27 @@ Step Temp E_pair E_mol TotEng Press
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797
Loop time of 1.11596 on 4 procs for 250 steps with 4000 atoms Loop time of 1.02694 on 4 procs for 250 steps with 4000 atoms
Performance: 96777.859 tau/day, 224.023 timesteps/s Performance: 105166.691 tau/day, 243.441 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads 99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.56315 | 0.66085 | 0.76319 | 10.9 | 59.22 Pair | 0.6025 | 0.64932 | 0.70125 | 5.6 | 63.23
Neigh | 0.085606 | 0.18033 | 0.29805 | 21.9 | 16.16 Neigh | 0.093299 | 0.17549 | 0.27782 | 19.3 | 17.09
Comm | 0.044225 | 0.2661 | 0.4596 | 35.4 | 23.84 Comm | 0.05188 | 0.19352 | 0.31909 | 28.5 | 18.84
Output | 0.00015068 | 0.0001756 | 0.00020194 | 0.1 | 0.02 Output | 0.00022793 | 0.00024354 | 0.00027609 | 0.1 | 0.02
Modify | 0.0015557 | 0.0032289 | 0.0054245 | 3.0 | 0.29 Modify | 0.0016394 | 0.0032356 | 0.0052338 | 2.8 | 0.32
Other | | 0.005279 | | | 0.47 Other | | 0.005129 | | | 0.50
Nlocal: 1000 ave 1694 max 462 min Nlocal: 1000 ave 1659 max 494 min
Histogram: 2 0 0 0 0 0 0 1 0 1 Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 8755.25 ave 10227 max 7675 min Nghost: 8646.75 ave 9782 max 7837 min
Histogram: 2 0 0 0 0 0 1 0 0 1 Histogram: 1 1 0 0 0 1 0 0 0 1
Neighs: 149995 ave 173733 max 125545 min Neighs: 149995 ave 165511 max 134186 min
Histogram: 2 0 0 0 0 0 0 0 0 2 Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 599979 Total # of neighbors = 599979
Ave neighs/atom = 149.995 Ave neighs/atom = 149.995

140
examples/balance/log.27Sep16.balance.var.dynamic.g++.2 → examples/balance/log.5Oct16.balance.var.dynamic.g++.2
View File

@ -1,4 +1,4 @@
LAMMPS (26 Sep 2016) LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
@ -42,7 +42,7 @@ Neighbor list info ...
master list distance cutoff = 5.3 master list distance cutoff = 5.3
ghost atom cutoff = 5.3 ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 7 7 7 binsize = 2.65 -> bins = 7 7 7
rebalancing time: 0.000465155 seconds rebalancing time: 0.001688 seconds
iteration count = 10 iteration count = 10
group weights: fast=0.8 slow=2.5 group weights: fast=0.8 slow=2.5
storing weight in atom property d_WEIGHT storing weight in atom property d_WEIGHT
@ -87,26 +87,26 @@ Step Temp E_pair E_mol TotEng Press Volume
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 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 450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
Loop time of 3.69088 on 2 procs for 500 steps with 4000 atoms Loop time of 4.87829 on 2 procs for 500 steps with 4000 atoms
Performance: 58522.605 tau/day, 135.469 timesteps/s Performance: 44277.854 tau/day, 102.495 timesteps/s
99.7% CPU use with 2 MPI tasks x no OpenMP threads 99.2% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 2.3504 | 2.5517 | 2.7529 | 12.6 | 69.13 Pair | 1.4978 | 2.6788 | 3.8597 | 72.2 | 54.91
Neigh | 0.64397 | 0.73493 | 0.82589 | 10.6 | 19.91 Neigh | 0.6012 | 0.75888 | 0.91656 | 18.1 | 15.56
Comm | 0.084433 | 0.37799 | 0.67156 | 47.7 | 10.24 Comm | 0.073541 | 1.4134 | 2.7532 | 112.7 | 28.97
Output | 0.00024199 | 0.00026727 | 0.00029254 | 0.2 | 0.01 Output | 0.00026584 | 0.00027144 | 0.00027704 | 0.0 | 0.01
Modify | 0.013371 | 0.014984 | 0.016598 | 1.3 | 0.41 Modify | 0.013387 | 0.015078 | 0.01677 | 1.4 | 0.31
Other | | 0.01102 | | | 0.30 Other | | 0.01191 | | | 0.24
Nlocal: 2000 ave 2358 max 1642 min Nlocal: 2000 ave 2452 max 1548 min
Histogram: 1 0 0 0 0 0 0 0 0 1 Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10463 ave 11178 max 9748 min Nghost: 10456.5 ave 11082 max 9831 min
Histogram: 1 0 0 0 0 0 0 0 0 1 Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 298070 ave 345748 max 250391 min Neighs: 298070 ave 470560 max 125579 min
Histogram: 1 0 0 0 0 0 0 0 0 1 Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596139 Total # of neighbors = 596139
@ -114,7 +114,7 @@ Ave neighs/atom = 149.035
Neighbor list builds = 51 Neighbor list builds = 51
Dangerous builds = 0 Dangerous builds = 0
run 500 run 500
Memory usage per processor = 3.24081 Mbytes Memory usage per processor = 3.24422 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137 550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137
@ -127,26 +127,26 @@ Step Temp E_pair E_mol TotEng Press Volume
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 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 950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137 1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
Loop time of 4.04546 on 2 procs for 500 steps with 4000 atoms Loop time of 5.11308 on 2 procs for 500 steps with 4000 atoms
Performance: 53393.133 tau/day, 123.595 timesteps/s Performance: 42244.620 tau/day, 97.788 timesteps/s
99.4% CPU use with 2 MPI tasks x no OpenMP threads 98.9% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 2.0718 | 2.5709 | 3.0701 | 31.1 | 63.55 Pair | 1.0421 | 2.5613 | 4.0806 | 94.9 | 50.09
Neigh | 0.58891 | 0.73311 | 0.87732 | 16.8 | 18.12 Neigh | 0.51289 | 0.72321 | 0.93354 | 24.7 | 14.14
Comm | 0.068946 | 0.71436 | 1.3598 | 76.4 | 17.66 Comm | 0.069973 | 1.8016 | 3.5332 | 129.0 | 35.24
Output | 0.00024986 | 0.00027978 | 0.00030971 | 0.2 | 0.01 Output | 0.000283 | 0.00028694 | 0.00029087 | 0.0 | 0.01
Modify | 0.012742 | 0.015146 | 0.01755 | 2.0 | 0.37 Modify | 0.012173 | 0.015003 | 0.017834 | 2.3 | 0.29
Other | | 0.01163 | | | 0.29 Other | | 0.01164 | | | 0.23
Nlocal: 2000 ave 2384 max 1616 min Nlocal: 2000 ave 2497 max 1503 min
Histogram: 1 0 0 0 0 0 0 0 0 1 Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10412.5 ave 11172 max 9653 min Nghost: 10396.5 ave 10916 max 9877 min
Histogram: 1 0 0 0 0 0 0 0 0 1 Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 300836 ave 358757 max 242914 min Neighs: 300836 ave 484375 max 117296 min
Histogram: 1 0 0 0 0 0 0 0 0 1 Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 601671 Total # of neighbors = 601671
@ -155,20 +155,20 @@ Neighbor list builds = 51
Dangerous builds = 0 Dangerous builds = 0
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
rebalancing time: 0.000392914 seconds rebalancing time: 0.000527143 seconds
iteration count = 10 iteration count = 10
group weights: fast=0.8 slow=2.5 group weights: fast=0.8 slow=2.5
storing weight in atom property d_WEIGHT storing weight in atom property d_WEIGHT
initial/final max load/proc = 3464.4 2800.6 initial/final max load/proc = 4318.1 2791.9
initial/final imbalance factor = 1.24172 1.0038 initial/final imbalance factor = 1.54771 1.00068
x cuts: 0 0.454927 1 x cuts: 0 0.454292 1
y cuts: 0 1 y cuts: 0 1
z 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 fix 0 all balance 50 1.0 shift x 5 1.0 weight var lastweight weight neigh 0.5 weight store WEIGHT
run 500 run 500
Memory usage per processor = 3.24081 Mbytes Memory usage per processor = 3.24422 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137 1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137 1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137
@ -179,28 +179,28 @@ Step Temp E_pair E_mol TotEng Press Volume
1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 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 1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137
1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 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 1450 0.54218439 -6.2574683 0 -5.444395 -1.7901188 4738.2137
1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137 1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
Loop time of 3.50707 on 2 procs for 500 steps with 4000 atoms Loop time of 5.31552 on 2 procs for 500 steps with 4000 atoms
Performance: 61589.821 tau/day, 142.569 timesteps/s Performance: 40635.746 tau/day, 94.064 timesteps/s
99.8% CPU use with 2 MPI tasks x no OpenMP threads 98.8% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 2.4976 | 2.5822 | 2.6669 | 5.3 | 73.63 Pair | 1.157 | 2.6457 | 4.1345 | 91.5 | 49.77
Neigh | 0.69706 | 0.73285 | 0.76865 | 4.2 | 20.90 Neigh | 0.42836 | 0.74879 | 1.0692 | 37.0 | 14.09
Comm | 0.11878 | 0.16671 | 0.21464 | 11.7 | 4.75 Comm | 0.079503 | 1.8922 | 3.7049 | 131.8 | 35.60
Output | 0.00026321 | 0.00028443 | 0.00030565 | 0.1 | 0.01 Output | 0.000386 | 0.00045156 | 0.00051713 | 0.3 | 0.01
Modify | 0.013662 | 0.014432 | 0.015203 | 0.6 | 0.41 Modify | 0.010813 | 0.015272 | 0.019732 | 3.6 | 0.29
Other | | 0.01054 | | | 0.30 Other | | 0.01305 | | | 0.25
Nlocal: 2000 ave 2113 max 1887 min Nlocal: 2000 ave 3010 max 990 min
Histogram: 1 0 0 0 0 0 0 0 0 1 Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10348.5 ave 10873 max 9824 min Nghost: 10343 ave 12129 max 8557 min
Histogram: 1 0 0 0 0 0 0 0 0 1 Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 302958 ave 314826 max 291091 min Neighs: 302958 ave 519016 max 86901 min
Histogram: 1 0 0 0 0 0 0 0 0 1 Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 605917 Total # of neighbors = 605917
@ -208,43 +208,43 @@ Ave neighs/atom = 151.479
Neighbor list builds = 51 Neighbor list builds = 51
Dangerous builds = 0 Dangerous builds = 0
run 500 run 500
Memory usage per processor = 3.24081 Mbytes Memory usage per processor = 3.26138 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137 1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
1550 0.5371361 -6.250403 0 -5.4449003 -1.7647032 4738.2137 1550 0.5371361 -6.250403 0 -5.4449003 -1.7647032 4738.2137
1600 0.54679572 -6.2646443 0 -5.4446558 -1.8115723 4738.2137 1600 0.54679572 -6.2646443 0 -5.4446558 -1.8115723 4738.2137
1650 0.53806586 -6.2519009 0 -5.4450039 -1.7409151 4738.2137 1650 0.5380659 -6.2519009 0 -5.4450038 -1.7409149 4738.2137
1700 0.53479442 -6.2469034 0 -5.4449123 -1.7162447 4738.2137 1700 0.53479444 -6.2469033 0 -5.4449122 -1.7162442 4738.2137
1750 0.53714075 -6.2506513 0 -5.4451416 -1.7340207 4738.2137 1750 0.53714076 -6.2506512 0 -5.4451415 -1.7340198 4738.2137
1800 0.52750518 -6.2358818 0 -5.4448219 -1.6875359 4738.2137 1800 0.5275053 -6.2358817 0 -5.4448216 -1.6875364 4738.2137
1850 0.54585315 -6.2629365 0 -5.4443615 -1.7758587 4738.2137 1850 0.54585433 -6.2629377 0 -5.4443609 -1.7758622 4738.2137
1900 0.53011039 -6.238762 0 -5.4437952 -1.6381988 4738.2137 1900 0.53011157 -6.2387715 0 -5.4438029 -1.6382145 4738.2137
1950 0.54287744 -6.2583143 0 -5.4442018 -1.7367676 4738.2137 1950 0.54287707 -6.2583052 0 -5.4441932 -1.7367502 4738.2137
2000 0.52770954 -6.2349628 0 -5.4435964 -1.5593554 4738.2137 2000 0.52771203 -6.2349621 0 -5.443592 -1.5593714 4738.2137
Loop time of 3.46214 on 2 procs for 500 steps with 4000 atoms Loop time of 5.52542 on 2 procs for 500 steps with 4000 atoms
Performance: 62389.230 tau/day, 144.420 timesteps/s Performance: 39092.050 tau/day, 90.491 timesteps/s
99.9% CPU use with 2 MPI tasks x no OpenMP threads 98.9% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 2.5495 | 2.5809 | 2.6123 | 2.0 | 74.55 Pair | 0.71557 | 2.5165 | 4.3174 | 113.5 | 45.54
Neigh | 0.68762 | 0.72466 | 0.7617 | 4.4 | 20.93 Neigh | 0.33034 | 0.71217 | 1.094 | 45.2 | 12.89
Comm | 0.12518 | 0.13173 | 0.13829 | 1.8 | 3.80 Comm | 0.079871 | 2.2671 | 4.4544 | 145.3 | 41.03
Output | 0.00024581 | 0.00026357 | 0.00028133 | 0.1 | 0.01 Output | 0.00027609 | 0.00034881 | 0.00042152 | 0.4 | 0.01
Modify | 0.013486 | 0.014313 | 0.015139 | 0.7 | 0.41 Modify | 0.0095153 | 0.015319 | 0.021122 | 4.7 | 0.28
Other | | 0.01028 | | | 0.30 Other | | 0.01399 | | | 0.25
Nlocal: 2000 ave 2135 max 1865 min Nlocal: 2000 ave 3030 max 970 min
Histogram: 1 0 0 0 0 0 0 0 0 1 Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 10311.5 ave 10838 max 9785 min Nghost: 10272.5 ave 12222 max 8323 min
Histogram: 1 0 0 0 0 0 0 0 0 1 Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 303996 ave 309135 max 298857 min Neighs: 303996 ave 524806 max 83185 min
Histogram: 1 0 0 0 0 0 0 0 0 1 Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 607992 Total # of neighbors = 607991
Ave neighs/atom = 151.998 Ave neighs/atom = 151.998
Neighbor list builds = 51 Neighbor list builds = 51
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:14 Total wall time: 0:00:20

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LAMMPS (15 Feb 2016)
# 2d polygon nparticle bodies
units lj
dimension 2
atom_style body nparticle 2 6
read_data data.body
orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5)
1 by 1 by 1 MPI processor grid
reading atoms ...
100 atoms
100 bodies
velocity all create 1.44 87287 loop geom
pair_style body 5.0
pair_coeff * * 1.0 1.0
neighbor 0.3 bin
fix 1 all nve/body
fix 2 all enforce2d
#compute 1 all body/local type 1 2 3
#dump 1 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4]
thermo 500
run 10000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 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 = 12 12 1
Memory usage per processor = 3.95249 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -0.63799525 0 0.78760475 -0.15028724
500 1.5681124 -1.6060641 0 -0.053632801 0.23819933
1000 1.7596217 -1.7290976 0 0.012927885 0.12600944
1500 1.5746717 -1.5427933 0 0.016131762 0.21832857
2000 1.618761 -1.5563092 0 0.04626422 0.35910744
2500 1.7204861 -1.6946681 0 0.0086130985 0.24678557
3000 1.7361478 -1.7074239 0 0.011362383 0.28900802
3500 1.6065118 -1.5857229 0 0.0047237772 0.43793842
4000 1.8157912 -1.7310796 0 0.06655375 0.072835934
4500 1.7986098 -1.74424 0 0.036383686 0.25507425
5000 1.7182236 -1.7110892 0 -0.010047817 0.19846764
5500 1.6246782 -1.5532517 0 0.055179713 0.38134959
6000 1.5745671 -1.6393559 0 -0.08053447 0.52399765
6500 1.7556697 -1.8091946 0 -0.071081574 0.25253905
7000 1.6360783 -1.7317121 0 -0.11199463 0.19797181
7500 1.7873556 -1.6976635 0 0.071818533 0.18343875
8000 1.4168755 -1.5596513 0 -0.15694455 0.38638741
8500 1.659868 -1.6673176 0 -0.024048309 0.17576797
9000 1.7040724 -1.6906772 0 -0.0036454592 0.12467855
9500 1.6305347 -1.7599864 0 -0.14575703 0.11285404
10000 1.7422091 -1.8887509 0 -0.16396383 0.29065244
Loop time of 2.35255 on 1 procs for 10000 steps with 100 atoms
Performance: 1836307.682 tau/day, 4250.712 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.1426 | 2.1426 | 2.1426 | 0.0 | 91.08
Neigh | 0.016685 | 0.016685 | 0.016685 | 0.0 | 0.71
Comm | 0.026507 | 0.026507 | 0.026507 | 0.0 | 1.13
Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01
Modify | 0.16023 | 0.16023 | 0.16023 | 0.0 | 6.81
Other | | 0.006348 | | | 0.27
Nlocal: 100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 82 ave 82 max 82 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 428 ave 428 max 428 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 428
Ave neighs/atom = 4.28
Neighbor list builds = 776
Dangerous builds = 65
Total wall time: 0:00:02

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LAMMPS (15 Feb 2016)
# 2d polygon nparticle bodies
units lj
dimension 2
atom_style body nparticle 2 6
read_data data.body
orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5)
2 by 2 by 1 MPI processor grid
reading atoms ...
100 atoms
100 bodies
velocity all create 1.44 87287 loop geom
pair_style body 5.0
pair_coeff * * 1.0 1.0
neighbor 0.3 bin
fix 1 all nve/body
fix 2 all enforce2d
#compute 1 all body/local type 1 2 3
#dump 1 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4]
thermo 500
run 10000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 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 = 12 12 1
Memory usage per processor = 3.93947 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -0.63799525 0 0.78760475 -0.15028724
500 1.5681124 -1.6060641 0 -0.053632801 0.23819933
1000 1.7596217 -1.7290976 0 0.012927885 0.12600944
1500 1.5746718 -1.5427933 0 0.016131767 0.21832856
2000 1.6187614 -1.5563097 0 0.046264104 0.35910742
2500 1.7210993 -1.6955088 0 0.0083794889 0.24522984
3000 1.7893309 -1.752166 0 0.019271611 0.1013425
3500 1.8922335 -1.7645965 0 0.10871463 0.51383163
4000 1.7068531 -1.6754593 0 0.014325271 0.31615632
4500 1.6924784 -1.7467381 0 -0.071184511 0.13138777
5000 1.7693873 -1.7177224 0 0.033971031 0.15253256
5500 1.6829564 -1.6729159 0 -0.0067890531 0.13745591
6000 1.9528594 -1.8229135 0 0.11041735 0.21444568
6500 1.8827185 -2.0037589 0 -0.13986752 0.044294616
7000 1.4723386 -1.6538512 0 -0.19623597 0.23973507
7500 1.7787216 -1.729955 0 0.030979334 0.15662931
8000 1.8821398 -1.8913154 0 -0.027996988 0.26972798
8500 1.7200393 -1.771927 0 -0.069088004 0.48600924
9000 1.6731944 -1.702556 0 -0.046093535 0.1259234
9500 1.7159449 -1.6430047 0 0.0557808 0.3620955
10000 1.4879693 -1.5303732 0 -0.057283589 0.34668456
Loop time of 0.853475 on 4 procs for 10000 steps with 100 atoms
Performance: 5061659.129 tau/day, 11716.804 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.48406 | 0.55202 | 0.69789 | 11.6 | 64.68
Neigh | 0.0044043 | 0.0046293 | 0.0049062 | 0.3 | 0.54
Comm | 0.091245 | 0.24104 | 0.30869 | 18.0 | 28.24
Output | 0.00033712 | 0.00036192 | 0.00039911 | 0.1 | 0.04
Modify | 0.040754 | 0.042422 | 0.044837 | 0.7 | 4.97
Other | | 0.013 | | | 1.52
Nlocal: 25 ave 29 max 20 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Nghost: 44 ave 45 max 43 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 104 ave 133 max 64 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 416
Ave neighs/atom = 4.16
Neighbor list builds = 773
Dangerous builds = 31
Total wall time: 0:00:00

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LAMMPS (5 Oct 2016)
# 2d polygon nparticle bodies
units lj
dimension 2
atom_style body nparticle 2 6
read_data data.body
orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5)
1 by 1 by 1 MPI processor grid
reading atoms ...
100 atoms
100 bodies
velocity all create 1.44 87287 loop geom
pair_style body 5.0
pair_coeff * * 1.0 1.0
neighbor 0.5 bin
neigh_modify every 1 delay 0 check yes
fix 1 all nve/body
#fix 1 all nvt/body temp 1.44 1.44 1.0
fix 2 all enforce2d
#compute 1 all body/local type 1 2 3
#dump 1 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4]
#dump 2 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5 body type 1.0 0
#dump_modify 2 pad 5
thermo 100
run 10000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.5
ghost atom cutoff = 5.5
binsize = 2.75 -> bins = 12 12 1
Memory usage per processor = 4.44944 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -0.63799525 0 0.78760475 -0.15028724
100 1.642337 -1.0003869 0 0.62552682 0.16140818
200 1.470473 -1.2465469 0 0.20922135 0.35146925
300 1.4834687 -1.3464946 0 0.12213946 0.40783535
400 1.5075814 -1.6170041 0 -0.12449852 0.11302717
500 1.5681124 -1.6060641 0 -0.053632801 0.23819933
600 1.7129405 -1.6939468 0 0.0018642497 0.46490776
700 1.5803869 -1.6182998 0 -0.053716823 0.36807869
800 1.6454324 -1.6537709 0 -0.024792836 0.21305673
900 1.5454528 -1.6310447 0 -0.10104644 0.22323772
1000 1.7596217 -1.7290976 0 0.012927885 0.12600944
1100 1.3845533 -1.635035 0 -0.26432721 0.31778997
1200 1.6448321 -1.6985254 0 -0.070141617 0.14347958
1300 1.6158541 -1.581817 0 0.017878542 0.16186588
1400 1.4702758 -1.5210898 0 -0.065516797 0.35241206
1500 1.5746718 -1.5427933 0 0.016131764 0.21832857
1600 1.5276572 -1.6755951 0 -0.16321447 -0.046196207
1700 1.8182153 -1.7471337 0 0.052899504 0.14576284
1800 1.8054446 -1.8814075 0 -0.094017352 0.11678153
1900 1.6318148 -1.636557 0 -0.021060353 0.29300401
2000 1.6187604 -1.5563087 0 0.046264125 0.35910875
2100 1.8270056 -1.9189599 0 -0.11022441 -0.031374982
2200 1.8203075 -1.8672658 0 -0.065161309 0.38667462
2300 2.1336292 -1.8962621 0 0.2160309 0.13286893
2400 1.79223 -1.7128682 0 0.061439536 0.30570635
2500 1.7208941 -1.6955053 0 0.0081798834 0.24562038
2600 1.7755824 -1.7744614 0 -0.016634836 0.11148721
2700 1.7308273 -1.744062 0 -0.030542972 0.17938105
2800 1.7059134 -1.6131603 0 0.075694024 0.06746694
2900 1.7152544 -1.665102 0 0.032999854 0.14918116
3000 1.7917767 -1.6654545 0 0.10840436 0.22990289
3100 1.7153899 -1.8140872 0 -0.11585128 0.1070804
3200 1.5704305 -1.5645642 0 -0.0098380461 0.30331339
3300 1.6707504 -1.6224865 0 0.03155641 0.21402203
3400 1.7390711 -1.6969145 0 0.024765924 0.25633302
3500 1.7601895 -1.7159833 0 0.026604288 0.10350991
3600 1.7796243 -1.6848496 0 0.076978483 0.24287746
3700 1.8883198 -1.7216992 0 0.14773748 0.071179538
3800 1.5757461 -1.6445584 0 -0.084569808 0.23580968
3900 1.5509957 -1.6221122 0 -0.086626425 0.2208604
4000 1.7403415 -1.6515882 0 0.071349901 0.171317
4100 1.6394046 -1.69549 0 -0.072479406 0.18077211
4200 1.788413 -1.6410039 0 0.12952501 0.41737981
4300 1.7211754 -1.6535323 0 0.050431306 0.1688929
4400 1.6034779 -1.7771275 0 -0.18968442 0.091947982
4500 1.5692666 -1.6176359 0 -0.064061965 0.31716418
4600 1.6454802 -1.5764942 0 0.052531194 0.021026463
4700 1.4715049 -1.582096 0 -0.12530612 0.17687943
4800 1.5615071 -1.6276031 0 -0.081711137 0.077798682
4900 1.6407636 -1.622773 0 0.0015829265 0.28751203
5000 1.6390013 -1.7257036 0 -0.10309236 0.35133795
5100 1.6540912 -1.7056399 0 -0.068089648 0.52254354
5200 1.6438013 -1.7568895 0 -0.12952624 0.16423828
5300 1.6791806 -1.756297 0 -0.093908192 0.3151943
5400 1.7527095 -1.729977 0 0.0052053655 0.29874227
5500 1.7604924 -1.6920395 0 0.050847912 0.2062502
5600 1.8225025 -1.6746221 0 0.12965535 0.29423091
5700 1.6896356 -1.6591445 0 0.013594822 0.41582329
5800 1.575776 -1.6605307 0 -0.10051246 0.17434812
5900 1.6893771 -1.6046258 0 0.067857462 0.188486
6000 1.6506959 -1.6295482 0 0.0046407782 0.18737656
6100 1.8137143 -1.6634096 0 0.13216758 0.22425414
6200 1.6337368 -1.6016206 0 0.015778794 0.17026591
6300 1.6232904 -1.7102709 0 -0.10321339 0.22621086
6400 1.8146767 -1.7354533 0 0.061076657 0.25907309
6500 1.5565608 -1.8652953 0 -0.32430015 0.096916202
6600 1.6366532 -1.65732 0 -0.037033272 0.30276466
6700 1.6612051 -1.6621545 0 -0.017561423 0.16685109
6800 1.5574268 -1.6082827 0 -0.066430166 0.37630931
6900 1.6556225 -1.6744213 0 -0.035355078 0.11599545
7000 1.5078585 -1.6049482 0 -0.11216833 0.37716682
7100 1.6147622 -1.7044793 0 -0.10586467 0.48915924
7200 1.8022216 -1.7117836 0 0.072415791 0.24007939
7300 1.6302834 -1.8522784 0 -0.23829784 0.19326557
7400 1.7108472 -1.8993043 0 -0.20556558 0.34554364
7500 1.8570536 -1.7135598 0 0.12492326 0.53728185
7600 1.7812105 -1.7239897 0 0.039408716 0.44348124
7700 1.8724942 -1.7871204 0 0.066648837 0.2529344
7800 1.8237412 -1.6467621 0 0.15874169 0.2354529
7900 1.7222899 -1.7254585 0 -0.02039155 0.13271481
8000 1.6839 -1.5913695 0 0.075691547 0.011932379
8100 1.599835 -1.672507 0 -0.088670351 0.11203274
8200 1.8369376 -1.7464532 0 0.072115105 0.21380276
8300 1.9603301 -1.9121791 0 0.02854768 0.18178367
8400 1.7903688 -1.8798475 0 -0.10738231 0.37173469
8500 1.687183 -1.760587 0 -0.090275846 0.23751647
8600 1.6515772 -1.7918091 0 -0.15674775 0.099895142
8700 1.7083909 -1.7297068 0 -0.038399775 0.57093506
8800 1.6150569 -1.6976608 0 -0.098754502 0.15348519
8900 1.5452011 -1.7517421 0 -0.22199306 0.22143091
9000 1.7498686 -1.8569695 0 -0.12459962 0.1989093
9100 1.6287336 -1.7505293 0 -0.13808305 0.23881397
9200 1.5431194 -1.6845999 0 -0.15691169 0.10646288
9300 1.4900229 -1.5671955 0 -0.092072887 0.31588548
9400 1.523362 -1.5531592 0 -0.045030785 0.21546483
9500 1.5783775 -1.65292 0 -0.090326215 0.25980559
9600 1.9192786 -1.9303222 0 -0.030236392 -0.0046632743
9700 1.747544 -1.7886479 0 -0.058579385 0.38543046
9800 1.6713187 -1.6842507 0 -0.029645137 0.17982115
9900 1.7707351 -1.6638268 0 0.089200949 0.2983883
10000 1.6466807 -1.592436 0 0.037777866 0.12761693
Loop time of 2.33651 on 1 procs for 10000 steps with 100 atoms
Performance: 1848909.758 tau/day, 4279.884 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.1308 | 2.1308 | 2.1308 | 0.0 | 91.20
Neigh | 0.011168 | 0.011168 | 0.011168 | 0.0 | 0.48
Comm | 0.02469 | 0.02469 | 0.02469 | 0.0 | 1.06
Output | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.03
Modify | 0.15896 | 0.15896 | 0.15896 | 0.0 | 6.80
Other | | 0.01025 | | | 0.44
Nlocal: 100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 82 ave 82 max 82 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 467 ave 467 max 467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 467
Ave neighs/atom = 4.67
Neighbor list builds = 468
Dangerous builds = 0
Total wall time: 0:00:02

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LAMMPS (5 Oct 2016)
# 2d polygon nparticle bodies
units lj
dimension 2
atom_style body nparticle 2 6
read_data data.body
orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5)
2 by 2 by 1 MPI processor grid
reading atoms ...
100 atoms
100 bodies
velocity all create 1.44 87287 loop geom
pair_style body 5.0
pair_coeff * * 1.0 1.0
neighbor 0.5 bin
neigh_modify every 1 delay 0 check yes
fix 1 all nve/body
#fix 1 all nvt/body temp 1.44 1.44 1.0
fix 2 all enforce2d
#compute 1 all body/local type 1 2 3
#dump 1 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4]
#dump 2 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5 body type 1.0 0
#dump_modify 2 pad 5
thermo 100
run 10000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.5
ghost atom cutoff = 5.5
binsize = 2.75 -> bins = 12 12 1
Memory usage per processor = 4.43864 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -0.63799525 0 0.78760475 -0.15028724
100 1.642337 -1.0003869 0 0.62552682 0.16140818
200 1.470473 -1.2465469 0 0.20922135 0.35146925
300 1.4834687 -1.3464946 0 0.12213946 0.40783535
400 1.5075814 -1.6170041 0 -0.12449852 0.11302717
500 1.5681124 -1.6060641 0 -0.053632801 0.23819933
600 1.7129405 -1.6939468 0 0.0018642497 0.46490776
700 1.5803869 -1.6182998 0 -0.053716823 0.36807869
800 1.6454324 -1.6537709 0 -0.024792836 0.21305673
900 1.5454528 -1.6310447 0 -0.10104644 0.22323772
1000 1.7596217 -1.7290976 0 0.012927885 0.12600944
1100 1.3845533 -1.635035 0 -0.26432721 0.31778997
1200 1.6448321 -1.6985254 0 -0.070141617 0.14347958
1300 1.6158541 -1.581817 0 0.017878542 0.16186588
1400 1.4702758 -1.5210898 0 -0.065516796 0.35241206
1500 1.5746718 -1.5427933 0 0.016131765 0.21832856
1600 1.5276572 -1.6755951 0 -0.16321446 -0.046196204
1700 1.8182153 -1.7471336 0 0.052899516 0.14576285
1800 1.8054446 -1.8814074 0 -0.094017286 0.11678173
1900 1.6318146 -1.636557 0 -0.021060549 0.2930043
2000 1.6187614 -1.5563095 0 0.046264283 0.3591072
2100 1.8270046 -1.9189568 0 -0.11022215 -0.031366859
2200 1.8203171 -1.8672823 0 -0.065168391 0.38665482
2300 2.1336582 -1.8962717 0 0.21604988 0.13283887
2400 1.7923604 -1.7129915 0 0.061445317 0.30554793
2500 1.7207328 -1.694912 0 0.008613452 0.24608272
2600 1.7761079 -1.7743463 0 -0.015999568 0.11128836
2700 1.7327782 -1.7433093 0 -0.027858862 0.17923355
2800 1.6869096 -1.6050313 0 0.065009255 0.082020625
2900 1.723365 -1.6453122 0 0.06081914 0.11381101
3000 1.759037 -1.7499957 0 -0.008549105 0.12711249
3100 1.7608876 -1.8502753 0 -0.10699653 0.10597269
3200 1.6030658 -1.6772861 0 -0.090250949 0.16058698
3300 1.6136204 -1.6247049 0 -0.027220627 0.27194341
3400 1.7126562 -1.6002267 0 0.095302885 0.034174254
3500 1.5286242 -1.5693205 0 -0.055982557 -0.028526272
3600 1.5529814 -1.6309948 0 -0.093543248 0.25627254
3700 1.4066962 -1.4583439 0 -0.06571463 0.36890582
3800 1.5736098 -1.5849626 0 -0.027088852 0.19376983
3900 1.5819362 -1.6452885 0 -0.07917158 0.17494451
4000 1.806905 -1.7114262 0 0.077409698 0.059568431
4100 1.7116803 -1.7160461 0 -0.02148265 0.12178783
4200 1.8262315 -1.6682893 0 0.13967987 0.25082769
4300 1.7548351 -1.6835554 0 0.053731392 0.39252317
4400 1.7564816 -1.8020325 0 -0.063115749 0.18973764
4500 1.727529 -1.771176 0 -0.06092227 0.51752631
4600 1.633861 -1.7554104 0 -0.13788808 0.43310585
4700 1.6678523 -1.8066719 0 -0.15549814 -0.086702533
4800 1.5903598 -1.7410621 0 -0.1666059 0.064914366
4900 1.4894085 -1.5982645 0 -0.12375007 0.23124626
5000 1.5422574 -1.6830449 0 -0.15621011 0.12943511
5100 1.6123243 -1.6577202 0 -0.061519159 0.26031057
5200 1.6815554 -1.6889534 0 -0.024213484 0.1747903
5300 1.6502994 -1.5929462 0 0.040850243 0.25623758
5400 1.5900521 -1.8240806 0 -0.24992903 0.17822148
5500 1.6976803 -1.8370034 0 -0.15629992 0.30793026
5600 1.737085 -1.6873775 0 0.032336607 0.32235718
5700 1.6995769 -1.6328398 0 0.04974131 0.22932613
5800 1.6299367 -1.6582188 0 -0.044581533 0.33036589
5900 1.6232041 -1.6456588 0 -0.038686805 0.20701623
6000 1.6912228 -1.6401907 0 0.034119867 0.091519693
6100 1.6314651 -1.6045998 0 0.010550658 0.32331621
6200 1.7575091 -1.7271281 0 0.012805903 0.14214943
6300 1.6830653 -1.7955472 0 -0.12931258 0.38730996
6400 1.6323392 -1.7470603 0 -0.13104448 0.16724215
6500 1.537874 -1.7277794 0 -0.20528423 0.28976791
6600 1.8375539 -1.8388229 0 -0.019644528 0.31704541
6700 1.7519102 -1.7739002 0 -0.039509043 0.19065098
6800 1.4602447 -1.6902787 0 -0.24463645 0.20244553
6900 1.6734836 -1.72224 0 -0.065491224 0.27092829
7000 1.8166001 -1.7288037 0 0.069630392 0.43514063
7100 1.9080746 -1.7849767 0 0.10401717 0.086258744
7200 1.6346559 -1.602179 0 0.016130393 0.37208486
7300 1.669382 -1.594527 0 0.058161153 0.12543161
7400 1.5858819 -1.447937 0 0.12208615 0.42666321
7500 1.6947983 -1.637715 0 0.040135322 -0.020875259
7600 1.7085903 -1.6810854 0 0.010419044 0.1341074
7700 1.5780919 -1.6213683 0 -0.059057356 0.3826822
7800 1.8079476 -1.761193 0 0.028675183 0.034143718
7900 1.836977 -1.8401332 0 -0.021525986 0.21458105
8000 1.9135057 -1.8302694 0 0.064101272 0.23217665
8100 1.8606829 -1.6984146 0 0.14366143 0.18168582
8200 1.7474236 -1.7574166 0 -0.027467252 0.26529178
8300 1.7637155 -1.7861969 0 -0.040118627 0.12298468
8400 1.6564242 -1.477104 0 0.16275596 0.14143164
8500 1.5868929 -1.6520125 0 -0.080988476 0.22461508
8600 1.7556628 -1.7647169 0 -0.026610688 0.19913257
8700 1.804704 -1.7892113 0 -0.0025543811 0.2825016
8800 1.6511248 -1.8632147 0 -0.22860119 0.041019097
8900 1.8323591 -1.7923506 0 0.021684941 0.21335945
9000 1.9100569 -1.955559 0 -0.064602644 0.158775
9100 1.7562572 -1.8720716 0 -0.13337695 0.19662119
9200 1.6566561 -1.9406507 0 -0.30056122 0.12296597
9300 1.8367792 -1.9060138 0 -0.087602325 0.19447518
9400 1.8420592 -1.6318148 0 0.19182383 0.50726082
9500 1.7773475 -1.6973532 0 0.062220818 0.2487172
9600 1.6545313 -1.701977 0 -0.063991036 0.20549434
9700 1.7463358 -1.8329845 0 -0.10411212 0.15498427
9800 1.7799071 -1.7889616 0 -0.026853542 0.3169291
9900 1.5838158 -1.718909 0 -0.15093133 0.46050618
10000 1.6100625 -1.7018091 0 -0.10784725 0.10312591
Loop time of 0.849795 on 4 procs for 10000 steps with 100 atoms
Performance: 5083579.790 tau/day, 11767.546 timesteps/s
99.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.47067 | 0.53757 | 0.61119 | 7.9 | 63.26
Neigh | 0.0030298 | 0.0032511 | 0.0035295 | 0.3 | 0.38
Comm | 0.1592 | 0.23416 | 0.30247 | 12.4 | 27.56
Output | 0.0015244 | 0.0016521 | 0.0018895 | 0.4 | 0.19
Modify | 0.039954 | 0.0415 | 0.044199 | 0.8 | 4.88
Other | | 0.03166 | | | 3.73
Nlocal: 25 ave 28 max 23 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Nghost: 47.25 ave 49 max 42 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 113.25 ave 132 max 104 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Total # of neighbors = 453
Ave neighs/atom = 4.53
Neighbor list builds = 483
Dangerous builds = 0
Total wall time: 0:00:00

23
examples/cmap/log.23Sep16.cmap.g++.1 → examples/cmap/log.5Oct16.cmap.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (21 Sep 2016) LAMMPS (5 Oct 2016)
# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016 # Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016
units real units real
@ -18,6 +18,7 @@ pair_style lj/charmm/coul/charmm 8 12
pair_modify mix arithmetic pair_modify mix arithmetic
fix cmap all cmap charmm22.cmap fix cmap all cmap charmm22.cmap
Reading potential file charmm22.cmap with DATE: 2016-09-26
fix_modify cmap energy yes fix_modify cmap energy yes
read_data gagg.data fix cmap crossterm CMAP read_data gagg.data fix cmap crossterm CMAP
@ -169,21 +170,21 @@ Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro
98000 27.895969 -0.7496449 1.3072185 4.2611888 4.3726077 -2.1320701 0.15376665 98000 27.895969 -0.7496449 1.3072185 4.2611888 4.3726077 -2.1320701 0.15376665
99000 28.517889 -1.2183957 1.279778 3.957647 4.2638434 -2.2888407 0.042705003 99000 28.517889 -1.2183957 1.279778 3.957647 4.2638434 -2.2888407 0.042705003
100000 28.109211 -1.2538948 0.83671785 4.3734766 4.544545 -2.3076497 0.042189096 100000 28.109211 -1.2538948 0.83671785 4.3734766 4.544545 -2.3076497 0.042189096
Loop time of 2.96683 on 1 procs for 100000 steps with 34 atoms Loop time of 2.84552 on 1 procs for 100000 steps with 34 atoms
Performance: 5824.390 ns/day, 0.004 hours/ns, 33705.963 timesteps/s Performance: 6072.706 ns/day, 0.004 hours/ns, 35142.973 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.98759 | 0.98759 | 0.98759 | 0.0 | 33.29 Pair | 0.94207 | 0.94207 | 0.94207 | 0.0 | 33.11
Bond | 1.6463 | 1.6463 | 1.6463 | 0.0 | 55.49 Bond | 1.6125 | 1.6125 | 1.6125 | 0.0 | 56.67
Neigh | 0.007688 | 0.007688 | 0.007688 | 0.0 | 0.26 Neigh | 0.0073986 | 0.0073986 | 0.0073986 | 0.0 | 0.26
Comm | 0.012214 | 0.012214 | 0.012214 | 0.0 | 0.41 Comm | 0.012739 | 0.012739 | 0.012739 | 0.0 | 0.45
Output | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.03 Output | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.03
Modify | 0.25684 | 0.25684 | 0.25684 | 0.0 | 8.66 Modify | 0.21483 | 0.21483 | 0.21483 | 0.0 | 7.55
Other | | 0.05519 | | | 1.86 Other | | 0.05524 | | | 1.94
Nlocal: 34 ave 34 max 34 min Nlocal: 34 ave 34 max 34 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

23
examples/cmap/log.23Sep16.cmap.g++.4 → examples/cmap/log.5Oct16.cmap.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (21 Sep 2016) LAMMPS (5 Oct 2016)
# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016 # Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016
units real units real
@ -18,6 +18,7 @@ pair_style lj/charmm/coul/charmm 8 12
pair_modify mix arithmetic pair_modify mix arithmetic
fix cmap all cmap charmm22.cmap fix cmap all cmap charmm22.cmap
Reading potential file charmm22.cmap with DATE: 2016-09-26
fix_modify cmap energy yes fix_modify cmap energy yes
read_data gagg.data fix cmap crossterm CMAP read_data gagg.data fix cmap crossterm CMAP
@ -169,21 +170,21 @@ Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro
98000 27.981746 -1.2380545 0.84847869 4.311441 4.7340377 -2.4270441 0.023565612 98000 27.981746 -1.2380545 0.84847869 4.311441 4.7340377 -2.4270441 0.023565612
99000 27.476625 -0.8569146 0.82550381 4.1656963 4.4064921 -2.4169708 0.160814 99000 27.476625 -0.8569146 0.82550381 4.1656963 4.4064921 -2.4169708 0.160814
100000 26.121325 -0.63610855 1.0803389 4.9257118 4.7073263 -2.4010334 0.066303044 100000 26.121325 -0.63610855 1.0803389 4.9257118 4.7073263 -2.4010334 0.066303044
Loop time of 2.60487 on 4 procs for 100000 steps with 34 atoms Loop time of 2.693 on 4 procs for 100000 steps with 34 atoms
Performance: 6633.735 ns/day, 0.004 hours/ns, 38389.667 timesteps/s Performance: 6416.646 ns/day, 0.004 hours/ns, 37133.367 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads 98.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.066848 | 0.26055 | 0.6843 | 48.6 | 10.00 Pair | 0.065478 | 0.2501 | 0.63682 | 45.6 | 9.29
Bond | 0.067332 | 0.45486 | 0.93545 | 55.1 | 17.46 Bond | 0.066944 | 0.44772 | 0.88814 | 53.7 | 16.63
Neigh | 0.0078266 | 0.007863 | 0.0078835 | 0.0 | 0.30 Neigh | 0.0076509 | 0.0077319 | 0.0078275 | 0.1 | 0.29
Comm | 0.41829 | 1.3207 | 1.8951 | 50.8 | 50.70 Comm | 0.57917 | 1.4166 | 1.9823 | 46.9 | 52.60
Output | 0.0033038 | 0.0036355 | 0.0040481 | 0.4 | 0.14 Output | 0.0033755 | 0.0035856 | 0.0037644 | 0.2 | 0.13
Modify | 0.040861 | 0.15162 | 0.27091 | 27.3 | 5.82 Modify | 0.03866 | 0.1366 | 0.23978 | 24.6 | 5.07
Other | | 0.4057 | | | 15.57 Other | | 0.4306 | | | 15.99
Nlocal: 8.5 ave 15 max 2 min Nlocal: 8.5 ave 15 max 2 min
Histogram: 1 1 0 0 0 0 0 0 1 1 Histogram: 1 1 0 0 0 0 0 0 1 1

18
examples/colloid/log.15Feb16.colloid.g++.1 → examples/colloid/log.5Oct16.colloid.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Big colloid particles and small LJ particles # Big colloid particles and small LJ particles
units lj units lj
@ -114,20 +114,20 @@ Step Temp E_pair TotEng Press Volume
48000 2.0056151 0.087885527 2.0912722 0.94935203 3824.2309 48000 2.0056151 0.087885527 2.0912722 0.94935203 3824.2309
49000 2.0079615 0.089440768 2.0951712 0.97596247 3781.8079 49000 2.0079615 0.089440768 2.0951712 0.97596247 3781.8079
50000 1.9875181 0.10628651 2.0915963 1.1315334 3749.1501 50000 1.9875181 0.10628651 2.0915963 1.1315334 3749.1501
Loop time of 8.47628 on 1 procs for 50000 steps with 900 atoms Loop time of 8.34943 on 1 procs for 50000 steps with 900 atoms
Performance: 2548287.987 tau/day, 5898.815 timesteps/s Performance: 2587004.175 tau/day, 5988.436 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 4.0947 | 4.0947 | 4.0947 | 0.0 | 48.31 Pair | 3.9819 | 3.9819 | 3.9819 | 0.0 | 47.69
Neigh | 1.3526 | 1.3526 | 1.3526 | 0.0 | 15.96 Neigh | 1.3743 | 1.3743 | 1.3743 | 0.0 | 16.46
Comm | 0.31602 | 0.31602 | 0.31602 | 0.0 | 3.73 Comm | 0.31324 | 0.31324 | 0.31324 | 0.0 | 3.75
Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.01 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.01
Modify | 2.4242 | 2.4242 | 2.4242 | 0.0 | 28.60 Modify | 2.3748 | 2.3748 | 2.3748 | 0.0 | 28.44
Other | | 0.2882 | | | 3.40 Other | | 0.3047 | | | 3.65
Nlocal: 900 ave 900 max 900 min Nlocal: 900 ave 900 max 900 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

20
examples/colloid/log.15Feb16.colloid.g++.4 → examples/colloid/log.5Oct16.colloid.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Big colloid particles and small LJ particles # Big colloid particles and small LJ particles
units lj units lj
@ -114,20 +114,20 @@ Step Temp E_pair TotEng Press Volume
48000 2.0168306 0.082111421 2.0967011 0.9214563 3829.1155 48000 2.0168306 0.082111421 2.0967011 0.9214563 3829.1155
49000 2.0007804 0.098241181 2.0967985 0.93140657 3755.3901 49000 2.0007804 0.098241181 2.0967985 0.93140657 3755.3901
50000 2.0213773 0.071280328 2.0904116 0.9408025 3734.5105 50000 2.0213773 0.071280328 2.0904116 0.9408025 3734.5105
Loop time of 3.62754 on 4 procs for 50000 steps with 900 atoms Loop time of 3.66837 on 4 procs for 50000 steps with 900 atoms
Performance: 5954453.961 tau/day, 13783.458 timesteps/s Performance: 5888181.024 tau/day, 13630.049 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads 98.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.0162 | 1.0554 | 1.0927 | 2.9 | 29.09 Pair | 1.0038 | 1.0256 | 1.0441 | 1.4 | 27.96
Neigh | 0.33396 | 0.34264 | 0.35093 | 1.0 | 9.45 Neigh | 0.33784 | 0.35406 | 0.36994 | 2.1 | 9.65
Comm | 0.73343 | 0.79932 | 0.87689 | 5.7 | 22.03 Comm | 0.82073 | 0.85742 | 0.88285 | 2.5 | 23.37
Output | 0.00097108 | 0.0010269 | 0.0011532 | 0.2 | 0.03 Output | 0.00096369 | 0.0010209 | 0.0011663 | 0.3 | 0.03
Modify | 1.1624 | 1.1976 | 1.2436 | 3.2 | 33.01 Modify | 1.178 | 1.1807 | 1.1825 | 0.1 | 32.19
Other | | 0.2316 | | | 6.38 Other | | 0.2496 | | | 6.80
Nlocal: 225 ave 234 max 208 min Nlocal: 225 ave 234 max 208 min
Histogram: 1 0 0 0 0 0 1 0 0 2 Histogram: 1 0 0 0 0 0 1 0 0 2

18
examples/comb/log.15Feb16.comb.Cu.g++.1 → examples/comb/log.5Oct16.comb.Cu.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Pure Cu crystal, structure created by LAMMPS, qeq off # Pure Cu crystal, structure created by LAMMPS, qeq off
units metal units metal
@ -61,20 +61,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
8 10.077179 -3.5063151 -3.5076126 -3.5076126 0 28.578403 3023.4645 14.46 14.46 14.46 0 8 10.077179 -3.5063151 -3.5076126 -3.5076126 0 28.578403 3023.4645 14.46 14.46 14.46 0
9 10.071123 -3.5063151 -3.5076118 -3.5076118 0 28.865545 3023.4645 14.46 14.46 14.46 0 9 10.071123 -3.5063151 -3.5076118 -3.5076118 0 28.865545 3023.4645 14.46 14.46 14.46 0
10 10.06436 -3.5063151 -3.5076109 -3.5076109 0 29.186292 3023.4645 14.46 14.46 14.46 0 10 10.06436 -3.5063151 -3.5076109 -3.5076109 0 29.186292 3023.4645 14.46 14.46 14.46 0
Loop time of 0.244377 on 1 procs for 10 steps with 256 atoms Loop time of 0.244011 on 1 procs for 10 steps with 256 atoms
Performance: 0.707 ns/day, 33.941 hours/ns, 40.920 timesteps/s Performance: 0.708 ns/day, 33.890 hours/ns, 40.982 timesteps/s
100.2% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.24393 | 0.24393 | 0.24393 | 0.0 | 99.82 Pair | 0.24357 | 0.24357 | 0.24357 | 0.0 | 99.82
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.09 Comm | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.09
Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.05 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.05
Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.02
Other | | 5.984e-05 | | | 0.02 Other | | 5.651e-05 | | | 0.02
Nlocal: 256 ave 256 max 256 min Nlocal: 256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

18
examples/comb/log.15Feb16.comb.Cu.g++.4 → examples/comb/log.5Oct16.comb.Cu.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Pure Cu crystal, structure created by LAMMPS, qeq off # Pure Cu crystal, structure created by LAMMPS, qeq off
units metal units metal
@ -61,20 +61,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
8 10.076864 -3.5063151 -3.5076125 -3.5076125 0 28.613454 3023.4645 14.46 14.46 14.46 0 8 10.076864 -3.5063151 -3.5076125 -3.5076125 0 28.613454 3023.4645 14.46 14.46 14.46 0
9 10.070725 -3.5063151 -3.5076118 -3.5076118 0 28.909893 3023.4645 14.46 14.46 14.46 0 9 10.070725 -3.5063151 -3.5076118 -3.5076118 0 28.909893 3023.4645 14.46 14.46 14.46 0
10 10.063868 -3.5063151 -3.5076109 -3.5076109 0 29.241022 3023.4645 14.46 14.46 14.46 0 10 10.063868 -3.5063151 -3.5076109 -3.5076109 0 29.241022 3023.4645 14.46 14.46 14.46 0
Loop time of 0.0647703 on 4 procs for 10 steps with 256 atoms Loop time of 0.0643001 on 4 procs for 10 steps with 256 atoms
Performance: 2.668 ns/day, 8.996 hours/ns, 154.392 timesteps/s Performance: 2.687 ns/day, 8.931 hours/ns, 155.521 timesteps/s
100.3% CPU use with 4 MPI tasks x no OpenMP threads 99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.063009 | 0.063389 | 0.06358 | 0.1 | 97.87 Pair | 0.062855 | 0.063074 | 0.063304 | 0.1 | 98.09
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00075269 | 0.00095391 | 0.001322 | 0.7 | 1.47 Comm | 0.00061822 | 0.00085837 | 0.0010862 | 0.6 | 1.33
Output | 0.00029755 | 0.00031668 | 0.00032735 | 0.1 | 0.49 Output | 0.00021434 | 0.00023013 | 0.00025868 | 0.1 | 0.36
Modify | 1.5736e-05 | 1.7047e-05 | 1.8835e-05 | 0.0 | 0.03 Modify | 1.4782e-05 | 1.6153e-05 | 1.7405e-05 | 0.0 | 0.03
Other | | 9.34e-05 | | | 0.14 Other | | 0.0001218 | | | 0.19
Nlocal: 64 ave 64 max 64 min Nlocal: 64 ave 64 max 64 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0

128
examples/comb/log.15Feb16.comb.Cu2O.elastic.g++.1 → examples/comb/log.5Oct16.comb.Cu2O.elastic.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants # Cu2O crystal, qeq on, minimizes, then calculates elastic constants
units metal units metal
@ -51,24 +51,24 @@ Neighbor list info ...
ghost atom cutoff = 12.5 ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5 binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 6.39852 Mbytes Memory usage per processor = 6.39852 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume
0 1 -2.9288959 -2.9290251 -0.23839068 -2.6906344 0.79666672 -1.5933334 25.62 25.62 25.62 16816.568 0 1 -2.9288959 -2.9290251 -0.23839068 -2.6906344 0.79666672 -1.5933334 25.62 25.62 25.62 16816.568
1 1.0007128 -3.0464056 -3.0465348 0.40404394 -3.4505788 0.79666635 -1.5933327 25.62 25.62 25.62 16816.568 1 1.0007128 -3.0464056 -3.0465348 0.40404394 -3.4505788 0.79666635 -1.5933327 25.62 25.62 25.62 16816.568
2 1.0028587 -3.0464056 -3.0465351 0.40404056 -3.4505757 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568 2 1.0028587 -3.0464056 -3.0465351 0.40404056 -3.4505757 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568
Loop time of 0.690546 on 1 procs for 2 steps with 1296 atoms Loop time of 0.661607 on 1 procs for 2 steps with 1296 atoms
Performance: 0.050 ns/day, 479.546 hours/ns, 2.896 timesteps/s Performance: 0.052 ns/day, 459.449 hours/ns, 3.023 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads 99.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.27005 | 0.27005 | 0.27005 | 0.0 | 39.11 Pair | 0.26068 | 0.26068 | 0.26068 | 0.0 | 39.40
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Comm | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02
Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01
Modify | 0.4203 | 0.4203 | 0.4203 | 0.0 | 60.86 Modify | 0.40072 | 0.40072 | 0.40072 | 0.0 | 60.57
Other | | 4.387e-05 | | | 0.01 Other | | 4.601e-05 | | | 0.01
Nlocal: 1296 ave 1296 max 1296 min Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -96,7 +96,7 @@ Neighbor list info ...
ghost atom cutoff = 12.5 ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5 binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 8.27781 Mbytes Memory usage per processor = 8.27781 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume
2 1.0028587 -3.0464056 -3.0465351 0.40403069 -3.4505658 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568 2 1.0028587 -3.0464056 -3.0465351 0.40403069 -3.4505658 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568
3 1.0028587 -3.0917245 -3.091854 0.36260063 -3.4544547 0.79642968 -1.5928594 25.59438 25.59438 25.59438 16766.169 3 1.0028587 -3.0917245 -3.091854 0.36260063 -3.4544547 0.79642968 -1.5928594 25.59438 25.59438 25.59438 16766.169
4 1.0028587 -3.1396788 -3.1398083 0.3165719 -3.4563802 0.7961845 -1.592369 25.56876 25.56876 25.56876 16715.871 4 1.0028587 -3.1396788 -3.1398083 0.3165719 -3.4563802 0.7961845 -1.592369 25.56876 25.56876 25.56876 16715.871
@ -122,7 +122,7 @@ Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
24 1.0028587 -3.966498 -3.9666275 -0.4616679 -3.5049596 0.79285787 -1.5857157 25.05636 25.05636 25.05636 15730.913 24 1.0028587 -3.966498 -3.9666275 -0.4616679 -3.5049596 0.79285787 -1.5857157 25.05636 25.05636 25.05636 15730.913
25 1.0028587 -3.9686392 -3.9687687 -0.46014255 -3.5086261 0.79286937 -1.5857387 25.034573 25.034573 25.034573 15689.914 25 1.0028587 -3.9686392 -3.9687687 -0.46014255 -3.5086261 0.79286937 -1.5857387 25.034573 25.034573 25.034573 15689.914
26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914 26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914
Loop time of 29.9485 on 1 procs for 24 steps with 1296 atoms Loop time of 29.3376 on 1 procs for 24 steps with 1296 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
@ -138,12 +138,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 7.6428 | 7.6428 | 7.6428 | 0.0 | 25.52 Pair | 7.5417 | 7.5417 | 7.5417 | 0.0 | 25.71
Neigh | 0.072307 | 0.072307 | 0.072307 | 0.0 | 0.24 Neigh | 0.071155 | 0.071155 | 0.071155 | 0.0 | 0.24
Comm | 0.0033123 | 0.0033123 | 0.0033123 | 0.0 | 0.01 Comm | 0.0031855 | 0.0031855 | 0.0031855 | 0.0 | 0.01
Output | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.00 Output | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.00
Modify | 22.217 | 22.217 | 22.217 | 0.0 | 74.18 Modify | 21.709 | 21.709 | 21.709 | 0.0 | 74.00
Other | | 0.01276 | | | 0.04 Other | | 0.01167 | | | 0.04
Nlocal: 1296 ave 1296 max 1296 min Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -171,23 +171,23 @@ Neighbor list info ...
ghost atom cutoff = 12.5 ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5 binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 6.65281 Mbytes Memory usage per processor = 6.65281 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume
26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914 26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914
27 0.98924824 -3.9686392 -3.9687669 -0.46018036 -3.5085866 0.79286575 -1.5857315 25.034573 25.034573 25.034573 15689.914 27 0.98924824 -3.9686392 -3.9687669 -0.46018036 -3.5085866 0.79286575 -1.5857315 25.034573 25.034573 25.034573 15689.914
Loop time of 0.283693 on 1 procs for 1 steps with 1296 atoms Loop time of 0.273439 on 1 procs for 1 steps with 1296 atoms
Performance: 0.061 ns/day, 394.018 hours/ns, 3.525 timesteps/s Performance: 0.063 ns/day, 379.776 hours/ns, 3.657 timesteps/s
100.1% CPU use with 1 MPI tasks x no OpenMP threads 99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.14656 | 0.14656 | 0.14656 | 0.0 | 51.66 Pair | 0.14151 | 0.14151 | 0.14151 | 0.0 | 51.75
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Comm | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02
Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01
Modify | 0.13702 | 0.13702 | 0.13702 | 0.0 | 48.30 Modify | 0.13185 | 0.13185 | 0.13185 | 0.0 | 48.22
Other | | 2.337e-05 | | | 0.01 Other | | 1.192e-05 | | | 0.00
Nlocal: 1296 ave 1296 max 1296 min Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -216,10 +216,10 @@ fix 2 all deform 1 x scale 1.0001 remap x
compute perfx all stress/atom NULL pair compute perfx all stress/atom NULL pair
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:680) WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690)
run 10 run 10
Memory usage per processor = 7.02781 Mbytes Memory usage per processor = 7.02781 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
27 25.034573 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81 27 25.034573 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81
28 25.034823 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81 28 25.034823 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81
29 25.035074 25.034573 25.034573 0 0 0 -87059995 -96445744 -96445673 -126501.16 -147663.09 -107878.31 29 25.035074 25.034573 25.034573 0 0 0 -87059995 -96445744 -96445673 -126501.16 -147663.09 -107878.31
@ -231,20 +231,20 @@ Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
35 25.036576 25.034573 25.034573 0 0 0 26482035 -39227675 -39227600 -126479.96 -147632.87 -107857.27 35 25.036576 25.034573 25.034573 0 0 0 26482035 -39227675 -39227600 -126479.96 -147632.87 -107857.27
36 25.036826 25.034573 25.034573 0 0 0 45406330 -29692031 -29691956 -126476.43 -147627.84 -107853.76 36 25.036826 25.034573 25.034573 0 0 0 45406330 -29692031 -29691956 -126476.43 -147627.84 -107853.76
37 25.037076 25.034573 25.034573 0 0 0 64330788 -20156596 -20156520 -126472.9 -147622.8 -107850.25 37 25.037076 25.034573 25.034573 0 0 0 64330788 -20156596 -20156520 -126472.9 -147622.8 -107850.25
Loop time of 1.61281 on 1 procs for 10 steps with 1296 atoms Loop time of 1.55219 on 1 procs for 10 steps with 1296 atoms
Performance: 0.107 ns/day, 224.001 hours/ns, 6.200 timesteps/s Performance: 0.111 ns/day, 215.582 hours/ns, 6.443 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.6096 | 1.6096 | 1.6096 | 0.0 | 99.80 Pair | 1.5493 | 1.5493 | 1.5493 | 0.0 | 99.81
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.03 Comm | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.03
Output | 0.0023828 | 0.0023828 | 0.0023828 | 0.0 | 0.15 Output | 0.0021405 | 0.0021405 | 0.0021405 | 0.0 | 0.14
Modify | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01
Other | | 0.0001204 | | | 0.01 Other | | 0.0001054 | | | 0.01
Nlocal: 1296 ave 1296 max 1296 min Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -268,7 +268,7 @@ compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_p
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run 10 run 10
Memory usage per processor = 7.77781 Mbytes Memory usage per processor = 7.77781 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
37 25.037076 25.034573 25.034573 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74 37 25.037076 25.034573 25.034573 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74
38 25.037076 25.034573 25.034823 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74 38 25.037076 25.034573 25.034823 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74
39 25.037076 25.034573 25.035074 0 0 0 92791365 -1081679.6 8300643.1 -126464.81 -147612.37 -107844.24 39 25.037076 25.034573 25.035074 0 0 0 92791365 -1081679.6 8300643.1 -126464.81 -147612.37 -107844.24
@ -280,20 +280,20 @@ Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
45 25.037076 25.034573 25.036576 0 0 0 1.5000248e+08 56152550 1.2183572e+08 -126437.47 -147579.98 -107829.23 45 25.037076 25.034573 25.036576 0 0 0 1.5000248e+08 56152550 1.2183572e+08 -126437.47 -147579.98 -107829.23
46 25.037076 25.034573 25.036826 0 0 0 1.5953685e+08 65690906 1.4075876e+08 -126432.91 -147574.58 -107826.72 46 25.037076 25.034573 25.036826 0 0 0 1.5953685e+08 65690906 1.4075876e+08 -126432.91 -147574.58 -107826.72
47 25.037076 25.034573 25.037076 0 0 0 1.69071e+08 75229058 1.5968192e+08 -126428.35 -147569.18 -107824.22 47 25.037076 25.034573 25.037076 0 0 0 1.69071e+08 75229058 1.5968192e+08 -126428.35 -147569.18 -107824.22
Loop time of 1.56349 on 1 procs for 10 steps with 1296 atoms Loop time of 1.55291 on 1 procs for 10 steps with 1296 atoms
Performance: 0.111 ns/day, 217.151 hours/ns, 6.396 timesteps/s Performance: 0.111 ns/day, 215.682 hours/ns, 6.440 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.5603 | 1.5603 | 1.5603 | 0.0 | 99.79 Pair | 1.5499 | 1.5499 | 1.5499 | 0.0 | 99.81
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.03 Comm | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.03
Output | 0.0023627 | 0.0023627 | 0.0023627 | 0.0 | 0.15 Output | 0.0021739 | 0.0021739 | 0.0021739 | 0.0 | 0.14
Modify | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01
Other | | 0.0001137 | | | 0.01 Other | | 0.0001068 | | | 0.01
Nlocal: 1296 ave 1296 max 1296 min Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -317,7 +317,7 @@ compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run 10 run 10
Memory usage per processor = 8.54308 Mbytes Memory usage per processor = 8.54308 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
47 25.037076 25.034573 25.037076 0 0 0 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72 47 25.037076 25.034573 25.037076 0 0 0 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72
48 25.037076 25.034573 25.037076 0 0 5.0074153e-07 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72 48 25.037076 25.034573 25.037076 0 0 5.0074153e-07 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72
49 25.037076 25.034573 25.037076 0 0 1.0014831e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.78 -88830.837 49 25.037076 25.034573 25.037076 0 0 1.0014831e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.78 -88830.837
@ -329,20 +329,20 @@ Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
55 25.037076 25.034573 25.037076 0 0 4.0059322e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.75 25114.443 55 25.037076 25.034573 25.037076 0 0 4.0059322e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.75 25114.443
56 25.037076 25.034573 25.037076 0 0 4.5066738e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 44105.323 56 25.037076 25.034573 25.037076 0 0 4.5066738e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 44105.323
57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 63096.203 57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 63096.203
Loop time of 1.55801 on 1 procs for 10 steps with 1296 atoms Loop time of 1.55278 on 1 procs for 10 steps with 1296 atoms
Performance: 0.111 ns/day, 216.390 hours/ns, 6.418 timesteps/s Performance: 0.111 ns/day, 215.664 hours/ns, 6.440 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.555 | 1.555 | 1.555 | 0.0 | 99.80 Pair | 1.5499 | 1.5499 | 1.5499 | 0.0 | 99.81
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.03 Comm | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.03
Output | 0.0022299 | 0.0022299 | 0.0022299 | 0.0 | 0.14 Output | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 0.14
Modify | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01
Other | | 0.0001023 | | | 0.01 Other | | 0.0001001 | | | 0.01
Nlocal: 1296 ave 1296 max 1296 min Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -366,7 +366,7 @@ compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run 10 run 10
Memory usage per processor = 9.29308 Mbytes Memory usage per processor = 9.29308 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083 57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083
58 25.037076 25.034573 25.037076 5.0069146e-07 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083 58 25.037076 25.034573 25.037076 5.0069146e-07 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083
59 25.037076 25.034573 25.037076 1.0013829e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -107434.78 -147563.72 82087.087 59 25.037076 25.034573 25.037076 1.0013829e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -107434.78 -147563.72 82087.087
@ -378,20 +378,20 @@ Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
65 25.037076 25.034573 25.037076 4.0055317e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 6499.2334 -147563.69 82087.109 65 25.037076 25.034573 25.037076 4.0055317e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 6499.2334 -147563.69 82087.109
66 25.037076 25.034573 25.037076 4.5062231e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 25488.236 -147563.69 82087.113 66 25.037076 25.034573 25.037076 4.5062231e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 25488.236 -147563.69 82087.113
67 25.037076 25.034573 25.037076 5.0069146e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 44477.239 -147563.68 82087.116 67 25.037076 25.034573 25.037076 5.0069146e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 44477.239 -147563.68 82087.116
Loop time of 1.56044 on 1 procs for 10 steps with 1296 atoms Loop time of 1.55248 on 1 procs for 10 steps with 1296 atoms
Performance: 0.111 ns/day, 216.728 hours/ns, 6.408 timesteps/s Performance: 0.111 ns/day, 215.622 hours/ns, 6.441 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.5574 | 1.5574 | 1.5574 | 0.0 | 99.80 Pair | 1.5495 | 1.5495 | 1.5495 | 0.0 | 99.81
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.03 Comm | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.03
Output | 0.0022559 | 0.0022559 | 0.0022559 | 0.0 | 0.14 Output | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 0.14
Modify | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01
Other | | 0.0001116 | | | 0.01 Other | | 0.0001054 | | | 0.01
Nlocal: 1296 ave 1296 max 1296 min Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -406,4 +406,4 @@ Total # of neighbors = 862272
Ave neighs/atom = 665.333 Ave neighs/atom = 665.333
Neighbor list builds = 0 Neighbor list builds = 0
Dangerous builds not checked Dangerous builds not checked
Total wall time: 0:00:44 Total wall time: 0:00:43

128
examples/comb/log.15Feb16.comb.Cu2O.elastic.g++.4 → examples/comb/log.5Oct16.comb.Cu2O.elastic.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants # Cu2O crystal, qeq on, minimizes, then calculates elastic constants
units metal units metal
@ -51,24 +51,24 @@ Neighbor list info ...
ghost atom cutoff = 12.5 ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5 binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 6.28094 Mbytes Memory usage per processor = 6.28094 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume
0 1 -2.9288959 -2.9290251 -0.23839068 -2.6906344 0.79666672 -1.5933334 25.62 25.62 25.62 16816.568 0 1 -2.9288959 -2.9290251 -0.23839068 -2.6906344 0.79666672 -1.5933334 25.62 25.62 25.62 16816.568
1 1.0007128 -3.0464056 -3.0465348 0.40404394 -3.4505788 0.79666635 -1.5933327 25.62 25.62 25.62 16816.568 1 1.0007128 -3.0464056 -3.0465348 0.40404394 -3.4505788 0.79666635 -1.5933327 25.62 25.62 25.62 16816.568
2 1.0028587 -3.0464056 -3.0465351 0.40404056 -3.4505757 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568 2 1.0028587 -3.0464056 -3.0465351 0.40404056 -3.4505757 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568
Loop time of 0.174112 on 4 procs for 2 steps with 1296 atoms Loop time of 0.168944 on 4 procs for 2 steps with 1296 atoms
Performance: 0.198 ns/day, 120.911 hours/ns, 11.487 timesteps/s Performance: 0.205 ns/day, 117.322 hours/ns, 11.838 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads 99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.067018 | 0.067376 | 0.067552 | 0.1 | 38.70 Pair | 0.064867 | 0.065282 | 0.065606 | 0.1 | 38.64
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00030375 | 0.00049108 | 0.00085974 | 1.0 | 0.28 Comm | 0.00026083 | 0.00059474 | 0.001004 | 1.1 | 0.35
Output | 7.8678e-05 | 8.1301e-05 | 8.7023e-05 | 0.0 | 0.05 Output | 7.1049e-05 | 7.3791e-05 | 8.1062e-05 | 0.0 | 0.04
Modify | 0.10611 | 0.10612 | 0.10613 | 0.0 | 60.95 Modify | 0.10295 | 0.10296 | 0.10297 | 0.0 | 60.94
Other | | 4.166e-05 | | | 0.02 Other | | 3.177e-05 | | | 0.02
Nlocal: 324 ave 324 max 324 min Nlocal: 324 ave 324 max 324 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0
@ -96,7 +96,7 @@ Neighbor list info ...
ghost atom cutoff = 12.5 ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5 binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 8.15594 Mbytes Memory usage per processor = 8.15594 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume
2 1.0028587 -3.0464056 -3.0465351 0.40403069 -3.4505658 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568 2 1.0028587 -3.0464056 -3.0465351 0.40403069 -3.4505658 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568
3 1.0028587 -3.0917245 -3.091854 0.36260063 -3.4544547 0.79642968 -1.5928594 25.59438 25.59438 25.59438 16766.169 3 1.0028587 -3.0917245 -3.091854 0.36260063 -3.4544547 0.79642968 -1.5928594 25.59438 25.59438 25.59438 16766.169
4 1.0028587 -3.1396788 -3.1398083 0.3165719 -3.4563802 0.7961845 -1.592369 25.56876 25.56876 25.56876 16715.871 4 1.0028587 -3.1396788 -3.1398083 0.3165719 -3.4563802 0.7961845 -1.592369 25.56876 25.56876 25.56876 16715.871
@ -122,7 +122,7 @@ Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
24 1.0028587 -3.966498 -3.9666275 -0.4616679 -3.5049596 0.79285787 -1.5857157 25.05636 25.05636 25.05636 15730.913 24 1.0028587 -3.966498 -3.9666275 -0.4616679 -3.5049596 0.79285787 -1.5857157 25.05636 25.05636 25.05636 15730.913
25 1.0028587 -3.9686392 -3.9687687 -0.46014255 -3.5086261 0.79286937 -1.5857387 25.034573 25.034573 25.034573 15689.914 25 1.0028587 -3.9686392 -3.9687687 -0.46014255 -3.5086261 0.79286937 -1.5857387 25.034573 25.034573 25.034573 15689.914
26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914 26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914
Loop time of 7.73864 on 4 procs for 24 steps with 1296 atoms Loop time of 7.60393 on 4 procs for 24 steps with 1296 atoms
99.9% CPU use with 4 MPI tasks x no OpenMP threads 99.9% CPU use with 4 MPI tasks x no OpenMP threads
@ -138,12 +138,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.8982 | 1.9386 | 1.9643 | 1.8 | 25.05 Pair | 1.8378 | 1.8844 | 1.9098 | 2.1 | 24.78
Neigh | 0.017612 | 0.017903 | 0.018068 | 0.1 | 0.23 Neigh | 0.017217 | 0.01784 | 0.018236 | 0.3 | 0.23
Comm | 0.011921 | 0.037696 | 0.078263 | 13.0 | 0.49 Comm | 0.011872 | 0.03777 | 0.08501 | 14.8 | 0.50
Output | 0.00091124 | 0.00094914 | 0.0010424 | 0.2 | 0.01 Output | 0.00087929 | 0.00090992 | 0.00099182 | 0.2 | 0.01
Modify | 5.736 | 5.7361 | 5.7362 | 0.0 | 74.12 Modify | 5.6557 | 5.6558 | 5.6559 | 0.0 | 74.38
Other | | 0.007425 | | | 0.10 Other | | 0.007261 | | | 0.10
Nlocal: 324 ave 328 max 318 min Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2 Histogram: 1 0 0 0 1 0 0 0 0 2
@ -171,23 +171,23 @@ Neighbor list info ...
ghost atom cutoff = 12.5 ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5 binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 6.53094 Mbytes Memory usage per processor = 6.53094 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume
26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914 26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914
27 0.98924824 -3.9686392 -3.9687669 -0.46018036 -3.5085866 0.79286575 -1.5857315 25.034573 25.034573 25.034573 15689.914 27 0.98924824 -3.9686392 -3.9687669 -0.46018036 -3.5085866 0.79286575 -1.5857315 25.034573 25.034573 25.034573 15689.914
Loop time of 0.0716895 on 4 procs for 1 steps with 1296 atoms Loop time of 0.0698364 on 4 procs for 1 steps with 1296 atoms
Performance: 0.241 ns/day, 99.569 hours/ns, 13.949 timesteps/s Performance: 0.247 ns/day, 96.995 hours/ns, 14.319 timesteps/s
100.1% CPU use with 4 MPI tasks x no OpenMP threads 99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.035934 | 0.036807 | 0.03732 | 0.3 | 51.34 Pair | 0.034876 | 0.035652 | 0.036197 | 0.3 | 51.05
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00013494 | 0.00064868 | 0.0015209 | 2.1 | 0.90 Comm | 0.00012708 | 0.00067472 | 0.0014517 | 2.0 | 0.97
Output | 3.6955e-05 | 3.8445e-05 | 4.1962e-05 | 0.0 | 0.05 Output | 3.5048e-05 | 3.6299e-05 | 3.9101e-05 | 0.0 | 0.05
Modify | 0.034179 | 0.034181 | 0.034182 | 0.0 | 47.68 Modify | 0.033457 | 0.033461 | 0.033464 | 0.0 | 47.91
Other | | 1.472e-05 | | | 0.02 Other | | 1.24e-05 | | | 0.02
Nlocal: 324 ave 328 max 318 min Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2 Histogram: 1 0 0 0 1 0 0 0 0 2
@ -216,10 +216,10 @@ fix 2 all deform 1 x scale 1.0001 remap x
compute perfx all stress/atom NULL pair compute perfx all stress/atom NULL pair
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:680) WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690)
run 10 run 10
Memory usage per processor = 6.90594 Mbytes Memory usage per processor = 6.90594 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
27 25.034573 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81 27 25.034573 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81
28 25.034823 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81 28 25.034823 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81
29 25.035074 25.034573 25.034573 0 0 0 -87059995 -96445744 -96445673 -126501.16 -147663.09 -107878.31 29 25.035074 25.034573 25.034573 0 0 0 -87059995 -96445744 -96445673 -126501.16 -147663.09 -107878.31
@ -231,20 +231,20 @@ Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
35 25.036576 25.034573 25.034573 0 0 0 26482035 -39227675 -39227600 -126479.96 -147632.87 -107857.27 35 25.036576 25.034573 25.034573 0 0 0 26482035 -39227675 -39227600 -126479.96 -147632.87 -107857.27
36 25.036826 25.034573 25.034573 0 0 0 45406330 -29692031 -29691956 -126476.43 -147627.84 -107853.76 36 25.036826 25.034573 25.034573 0 0 0 45406330 -29692031 -29691956 -126476.43 -147627.84 -107853.76
37 25.037076 25.034573 25.034573 0 0 0 64330788 -20156596 -20156520 -126472.9 -147622.8 -107850.25 37 25.037076 25.034573 25.034573 0 0 0 64330788 -20156596 -20156520 -126472.9 -147622.8 -107850.25
Loop time of 0.40881 on 4 procs for 10 steps with 1296 atoms Loop time of 0.395692 on 4 procs for 10 steps with 1296 atoms
Performance: 0.423 ns/day, 56.779 hours/ns, 24.461 timesteps/s Performance: 0.437 ns/day, 54.957 hours/ns, 25.272 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads 99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.38885 | 0.39776 | 0.40386 | 1.0 | 97.30 Pair | 0.37577 | 0.38538 | 0.39123 | 1.0 | 97.39
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0020289 | 0.0081917 | 0.017143 | 7.1 | 2.00 Comm | 0.0016012 | 0.0074702 | 0.017095 | 7.0 | 1.89
Output | 0.0026636 | 0.0027153 | 0.0027769 | 0.1 | 0.66 Output | 0.0026791 | 0.0027133 | 0.0027606 | 0.1 | 0.69
Modify | 5.6982e-05 | 5.9664e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 5.6028e-05 | 5.8174e-05 | 6.1035e-05 | 0.0 | 0.01
Other | | 8.208e-05 | | | 0.02 Other | | 7.373e-05 | | | 0.02
Nlocal: 324 ave 328 max 318 min Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2 Histogram: 1 0 0 0 1 0 0 0 0 2
@ -268,7 +268,7 @@ compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_p
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run 10 run 10
Memory usage per processor = 7.65594 Mbytes Memory usage per processor = 7.65594 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
37 25.037076 25.034573 25.034573 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74 37 25.037076 25.034573 25.034573 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74
38 25.037076 25.034573 25.034823 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74 38 25.037076 25.034573 25.034823 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74
39 25.037076 25.034573 25.035074 0 0 0 92791365 -1081679.6 8300643.1 -126464.81 -147612.37 -107844.24 39 25.037076 25.034573 25.035074 0 0 0 92791365 -1081679.6 8300643.1 -126464.81 -147612.37 -107844.24
@ -280,20 +280,20 @@ Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
45 25.037076 25.034573 25.036576 0 0 0 1.5000248e+08 56152550 1.2183572e+08 -126437.47 -147579.98 -107829.23 45 25.037076 25.034573 25.036576 0 0 0 1.5000248e+08 56152550 1.2183572e+08 -126437.47 -147579.98 -107829.23
46 25.037076 25.034573 25.036826 0 0 0 1.5953685e+08 65690906 1.4075876e+08 -126432.91 -147574.58 -107826.72 46 25.037076 25.034573 25.036826 0 0 0 1.5953685e+08 65690906 1.4075876e+08 -126432.91 -147574.58 -107826.72
47 25.037076 25.034573 25.037076 0 0 0 1.69071e+08 75229058 1.5968192e+08 -126428.35 -147569.18 -107824.22 47 25.037076 25.034573 25.037076 0 0 0 1.69071e+08 75229058 1.5968192e+08 -126428.35 -147569.18 -107824.22
Loop time of 0.407868 on 4 procs for 10 steps with 1296 atoms Loop time of 0.395265 on 4 procs for 10 steps with 1296 atoms
Performance: 0.424 ns/day, 56.648 hours/ns, 24.518 timesteps/s Performance: 0.437 ns/day, 54.898 hours/ns, 25.300 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads 100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.38874 | 0.39706 | 0.40377 | 0.9 | 97.35 Pair | 0.37558 | 0.38392 | 0.39002 | 1.0 | 97.13
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.001327 | 0.0080245 | 0.016345 | 6.6 | 1.97 Comm | 0.0023744 | 0.0084905 | 0.016869 | 6.7 | 2.15
Output | 0.0026383 | 0.0026469 | 0.0026655 | 0.0 | 0.65 Output | 0.0026851 | 0.0027224 | 0.0027671 | 0.1 | 0.69
Modify | 5.2929e-05 | 5.6744e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 5.3167e-05 | 5.6148e-05 | 5.8651e-05 | 0.0 | 0.01
Other | | 7.844e-05 | | | 0.02 Other | | 7.594e-05 | | | 0.02
Nlocal: 324 ave 328 max 318 min Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2 Histogram: 1 0 0 0 1 0 0 0 0 2
@ -317,7 +317,7 @@ compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run 10 run 10
Memory usage per processor = 8.42123 Mbytes Memory usage per processor = 8.42123 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
47 25.037076 25.034573 25.037076 0 0 0 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72 47 25.037076 25.034573 25.037076 0 0 0 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72
48 25.037076 25.034573 25.037076 0 0 5.0074153e-07 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72 48 25.037076 25.034573 25.037076 0 0 5.0074153e-07 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72
49 25.037076 25.034573 25.037076 0 0 1.0014831e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.78 -88830.837 49 25.037076 25.034573 25.037076 0 0 1.0014831e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.78 -88830.837
@ -329,20 +329,20 @@ Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
55 25.037076 25.034573 25.037076 0 0 4.0059322e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.75 25114.443 55 25.037076 25.034573 25.037076 0 0 4.0059322e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.75 25114.443
56 25.037076 25.034573 25.037076 0 0 4.5066738e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 44105.323 56 25.037076 25.034573 25.037076 0 0 4.5066738e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 44105.323
57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 63096.203 57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 63096.203
Loop time of 0.408682 on 4 procs for 10 steps with 1296 atoms Loop time of 0.395982 on 4 procs for 10 steps with 1296 atoms
Performance: 0.423 ns/day, 56.761 hours/ns, 24.469 timesteps/s Performance: 0.436 ns/day, 54.997 hours/ns, 25.254 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads 99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.38891 | 0.39738 | 0.40388 | 1.0 | 97.23 Pair | 0.37606 | 0.38505 | 0.39068 | 1.0 | 97.24
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0019937 | 0.0084969 | 0.016969 | 6.6 | 2.08 Comm | 0.0021853 | 0.0078424 | 0.016867 | 6.7 | 1.98
Output | 0.0026531 | 0.0026709 | 0.0026915 | 0.0 | 0.65 Output | 0.0029173 | 0.0029593 | 0.0030072 | 0.1 | 0.75
Modify | 5.1975e-05 | 5.6446e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 5.3167e-05 | 5.4538e-05 | 5.722e-05 | 0.0 | 0.01
Other | | 7.963e-05 | | | 0.02 Other | | 7.403e-05 | | | 0.02
Nlocal: 324 ave 328 max 318 min Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2 Histogram: 1 0 0 0 1 0 0 0 0 2
@ -366,7 +366,7 @@ compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run 10 run 10
Memory usage per processor = 9.17123 Mbytes Memory usage per processor = 9.17123 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083 57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083
58 25.037076 25.034573 25.037076 5.0069146e-07 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083 58 25.037076 25.034573 25.037076 5.0069146e-07 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083
59 25.037076 25.034573 25.037076 1.0013829e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -107434.78 -147563.72 82087.087 59 25.037076 25.034573 25.037076 1.0013829e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -107434.78 -147563.72 82087.087
@ -378,20 +378,20 @@ Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
65 25.037076 25.034573 25.037076 4.0055317e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 6499.2334 -147563.69 82087.109 65 25.037076 25.034573 25.037076 4.0055317e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 6499.2334 -147563.69 82087.109
66 25.037076 25.034573 25.037076 4.5062231e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 25488.236 -147563.69 82087.113 66 25.037076 25.034573 25.037076 4.5062231e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 25488.236 -147563.69 82087.113
67 25.037076 25.034573 25.037076 5.0069146e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 44477.239 -147563.68 82087.116 67 25.037076 25.034573 25.037076 5.0069146e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 44477.239 -147563.68 82087.116
Loop time of 0.411159 on 4 procs for 10 steps with 1296 atoms Loop time of 0.393499 on 4 procs for 10 steps with 1296 atoms
Performance: 0.420 ns/day, 57.105 hours/ns, 24.322 timesteps/s Performance: 0.439 ns/day, 54.653 hours/ns, 25.413 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads 99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.3889 | 0.39826 | 0.40584 | 1.1 | 96.86 Pair | 0.37563 | 0.38304 | 0.38942 | 1.0 | 97.34
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0024002 | 0.010008 | 0.019374 | 6.8 | 2.43 Comm | 0.0013115 | 0.0077351 | 0.015176 | 6.8 | 1.97
Output | 0.0027368 | 0.0027526 | 0.0027771 | 0.0 | 0.67 Output | 0.002558 | 0.0025953 | 0.0026426 | 0.1 | 0.66
Modify | 5.6028e-05 | 5.8174e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 5.1975e-05 | 5.4598e-05 | 5.8174e-05 | 0.0 | 0.01
Other | | 8.059e-05 | | | 0.02 Other | | 7.737e-05 | | | 0.02
Nlocal: 324 ave 328 max 318 min Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2 Histogram: 1 0 0 0 1 0 0 0 0 2

76
examples/comb/log.15Feb16.comb.HfO2.g++.1 → examples/comb/log.5Oct16.comb.HfO2.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
units metal units metal
atom_style charge atom_style charge
dimension 3 dimension 3
@ -45,24 +45,24 @@ Neighbor list info ...
master list distance cutoff = 12.5 master list distance cutoff = 12.5
ghost atom cutoff = 12.5 ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5 binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 6.13908 Mbytes Memory usage per processor = 6.5933 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
0 0 -9.3995049 -9.3995049 5.256221 -14.655726 60985.254 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 0 0 -9.3995049 -9.3995049 5.256221 -14.655726 60985.254 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
Loop time of 0.169538 on 1 procs for 1 steps with 1500 atoms Loop time of 0.165626 on 1 procs for 1 steps with 1500 atoms
Performance: 0.102 ns/day, 235.469 hours/ns, 5.898 timesteps/s Performance: 0.104 ns/day, 230.036 hours/ns, 6.038 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads 100.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.16939 | 0.16939 | 0.16939 | 0.0 | 99.91 Pair | 0.16548 | 0.16548 | 0.16548 | 0.0 | 99.91
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04 Comm | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04
Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.02
Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02
Other | | 1.717e-05 | | | 0.01 Other | | 1.597e-05 | | | 0.01
Nlocal: 1500 ave 1500 max 1500 min Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -79,28 +79,28 @@ Neighbor list builds = 0
Dangerous builds = 0 Dangerous builds = 0
fix 2 all qeq/comb 1 0.003 file fq.out fix 2 all qeq/comb 1 0.003 file fq.out
run 5 run 5
Memory usage per processor = 6.76408 Mbytes Memory usage per processor = 7.2183 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
2 0.13734003 -10.041396 -10.041413 2.7214902 -12.762903 -130794.11 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 2 0.13734003 -10.041396 -10.041413 2.7214902 -12.762903 -130794.11 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
3 0.2686308 -10.041388 -10.041423 2.7214912 -12.762914 -130800.39 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 3 0.2686308 -10.041388 -10.041423 2.7214912 -12.762914 -130800.39 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
4 0.44445358 -10.041379 -10.041436 2.7214924 -12.762929 -130808.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 4 0.44445358 -10.041379 -10.041436 2.7214924 -12.762929 -130808.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
5 0.66458606 -10.041367 -10.041453 2.7214941 -12.762947 -130818.84 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 5 0.66458606 -10.041367 -10.041453 2.7214941 -12.762947 -130818.84 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
Loop time of 1.16742 on 1 procs for 5 steps with 1500 atoms Loop time of 1.12494 on 1 procs for 5 steps with 1500 atoms
Performance: 0.074 ns/day, 324.284 hours/ns, 4.283 timesteps/s Performance: 0.077 ns/day, 312.485 hours/ns, 4.445 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.85832 | 0.85832 | 0.85832 | 0.0 | 73.52 Pair | 0.82774 | 0.82774 | 0.82774 | 0.0 | 73.58
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.03 Comm | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.03
Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01
Modify | 0.30852 | 0.30852 | 0.30852 | 0.0 | 26.43 Modify | 0.29665 | 0.29665 | 0.29665 | 0.0 | 26.37
Other | | 9.751e-05 | | | 0.01 Other | | 8.941e-05 | | | 0.01
Nlocal: 1500 ave 1500 max 1500 min Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -131,13 +131,13 @@ Neighbor list info ...
master list distance cutoff = 12.5 master list distance cutoff = 12.5
ghost atom cutoff = 12.5 ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5 binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 7.88908 Mbytes Memory usage per processor = 8.3433 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
7 0.92875014 -10.041833 -10.041953 2.7196698 -12.761623 -130754.01 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 7 0.92875014 -10.041833 -10.041953 2.7196698 -12.761623 -130754.01 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
Loop time of 0.64676 on 1 procs for 1 steps with 1500 atoms Loop time of 0.628066 on 1 procs for 1 steps with 1500 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -151,12 +151,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.34047 | 0.34047 | 0.34047 | 0.0 | 52.64 Pair | 0.33072 | 0.33072 | 0.33072 | 0.0 | 52.66
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Comm | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02
Output | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0.30579 | 0.30579 | 0.30579 | 0.0 | 47.28 Modify | 0.29688 | 0.29688 | 0.29688 | 0.0 | 47.27
Other | | 0.0003626 | | | 0.06 Other | | 0.0003412 | | | 0.05
Nlocal: 1500 ave 1500 max 1500 min Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -191,8 +191,8 @@ Neighbor list info ...
master list distance cutoff = 12.5 master list distance cutoff = 12.5
ghost atom cutoff = 12.5 ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5 binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 6.76408 Mbytes Memory usage per processor = 7.2183 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
7 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 7 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
8 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 8 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
9 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 9 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
@ -204,20 +204,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
15 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 15 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
16 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 16 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
17 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 17 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
Loop time of 2.31943 on 1 procs for 10 steps with 1500 atoms Loop time of 2.25256 on 1 procs for 10 steps with 1500 atoms
Performance: 0.075 ns/day, 322.143 hours/ns, 4.311 timesteps/s Performance: 0.077 ns/day, 312.855 hours/ns, 4.439 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.7064 | 1.7064 | 1.7064 | 0.0 | 73.57 Pair | 1.6582 | 1.6582 | 1.6582 | 0.0 | 73.62
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.03 Comm | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.03
Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.02 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01
Modify | 0.61178 | 0.61178 | 0.61178 | 0.0 | 26.38 Modify | 0.59326 | 0.59326 | 0.59326 | 0.0 | 26.34
Other | | 0.0002165 | | | 0.01 Other | | 0.0001378 | | | 0.01
Nlocal: 1500 ave 1500 max 1500 min Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

78
examples/comb/log.15Feb16.comb.HfO2.g++.4 → examples/comb/log.5Oct16.comb.HfO2.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
units metal units metal
atom_style charge atom_style charge
dimension 3 dimension 3
@ -45,24 +45,24 @@ Neighbor list info ...
master list distance cutoff = 12.5 master list distance cutoff = 12.5
ghost atom cutoff = 12.5 ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5 binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 5.96686 Mbytes Memory usage per processor = 6.45428 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
0 0 -9.3995049 -9.3995049 5.256221 -14.655726 60985.254 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 0 0 -9.3995049 -9.3995049 5.256221 -14.655726 60985.254 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
Loop time of 0.0429993 on 4 procs for 1 steps with 1500 atoms Loop time of 0.0431705 on 4 procs for 1 steps with 1500 atoms
Performance: 0.402 ns/day, 59.721 hours/ns, 23.256 timesteps/s Performance: 0.400 ns/day, 59.959 hours/ns, 23.164 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads 99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.042339 | 0.042613 | 0.042762 | 0.1 | 99.10 Pair | 0.041113 | 0.041747 | 0.04291 | 0.3 | 96.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0001421 | 0.00029129 | 0.00056505 | 1.0 | 0.68 Comm | 0.00016999 | 0.0013372 | 0.001966 | 1.9 | 3.10
Output | 3.7909e-05 | 4.0174e-05 | 4.6015e-05 | 0.1 | 0.09 Output | 4.2915e-05 | 4.4703e-05 | 4.7922e-05 | 0.0 | 0.10
Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.06 Modify | 1.502e-05 | 2.3365e-05 | 2.9087e-05 | 0.1 | 0.05
Other | | 3.028e-05 | | | 0.07 Other | | 1.83e-05 | | | 0.04
Nlocal: 375 ave 375 max 375 min Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0
@ -79,28 +79,28 @@ Neighbor list builds = 0
Dangerous builds = 0 Dangerous builds = 0
fix 2 all qeq/comb 1 0.003 file fq.out fix 2 all qeq/comb 1 0.003 file fq.out
run 5 run 5
Memory usage per processor = 6.59186 Mbytes Memory usage per processor = 7.07928 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
2 0.13734003 -10.041396 -10.041413 2.7214902 -12.762903 -130794.11 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 2 0.13734003 -10.041396 -10.041413 2.7214902 -12.762903 -130794.11 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
3 0.2686308 -10.041388 -10.041423 2.7214912 -12.762914 -130800.39 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 3 0.2686308 -10.041388 -10.041423 2.7214912 -12.762914 -130800.39 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
4 0.44445358 -10.041379 -10.041436 2.7214924 -12.762929 -130808.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 4 0.44445358 -10.041379 -10.041436 2.7214924 -12.762929 -130808.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
5 0.66458606 -10.041367 -10.041453 2.7214941 -12.762947 -130818.84 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 5 0.66458606 -10.041367 -10.041453 2.7214941 -12.762947 -130818.84 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
Loop time of 0.290755 on 4 procs for 5 steps with 1500 atoms Loop time of 0.282798 on 4 procs for 5 steps with 1500 atoms
Performance: 0.297 ns/day, 80.765 hours/ns, 17.197 timesteps/s Performance: 0.306 ns/day, 78.555 hours/ns, 17.680 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads 99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.21107 | 0.21252 | 0.21354 | 0.2 | 73.09 Pair | 0.20467 | 0.20595 | 0.20674 | 0.2 | 72.83
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00075912 | 0.001812 | 0.0032141 | 2.1 | 0.62 Comm | 0.0016997 | 0.0024779 | 0.003768 | 1.7 | 0.88
Output | 0.00020814 | 0.00021452 | 0.00023079 | 0.1 | 0.07 Output | 0.00022483 | 0.00023055 | 0.00024247 | 0.0 | 0.08
Modify | 0.07608 | 0.076133 | 0.076177 | 0.0 | 26.18 Modify | 0.074072 | 0.074082 | 0.074091 | 0.0 | 26.20
Other | | 7.701e-05 | | | 0.03 Other | | 5.567e-05 | | | 0.02
Nlocal: 375 ave 375 max 375 min Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0
@ -131,13 +131,13 @@ Neighbor list info ...
master list distance cutoff = 12.5 master list distance cutoff = 12.5
ghost atom cutoff = 12.5 ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5 binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 7.71686 Mbytes Memory usage per processor = 8.20428 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
7 0.92875014 -10.041833 -10.041953 2.7196698 -12.761623 -130754.01 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 7 0.92875014 -10.041833 -10.041953 2.7196698 -12.761623 -130754.01 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
Loop time of 0.161507 on 4 procs for 1 steps with 1500 atoms Loop time of 0.159283 on 4 procs for 1 steps with 1500 atoms
100.0% CPU use with 4 MPI tasks x no OpenMP threads 99.8% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -151,12 +151,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.084314 | 0.085016 | 0.085468 | 0.2 | 52.64 Pair | 0.082013 | 0.082956 | 0.083975 | 0.3 | 52.08
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00030208 | 0.00076222 | 0.0014489 | 1.7 | 0.47 Comm | 0.0003221 | 0.0013521 | 0.0022871 | 2.2 | 0.85
Output | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0.075456 | 0.075471 | 0.07548 | 0.0 | 46.73 Modify | 0.074703 | 0.074712 | 0.074719 | 0.0 | 46.91
Other | | 0.0002575 | | | 0.16 Other | | 0.000263 | | | 0.17
Nlocal: 375 ave 375 max 375 min Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0
@ -191,8 +191,8 @@ Neighbor list info ...
master list distance cutoff = 12.5 master list distance cutoff = 12.5
ghost atom cutoff = 12.5 ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5 binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 6.59186 Mbytes Memory usage per processor = 7.07928 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
7 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 7 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
8 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 8 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
9 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 9 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
@ -204,20 +204,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
15 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 15 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
16 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 16 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
17 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 17 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
Loop time of 0.581787 on 4 procs for 10 steps with 1500 atoms Loop time of 0.572819 on 4 procs for 10 steps with 1500 atoms
Performance: 0.297 ns/day, 80.804 hours/ns, 17.188 timesteps/s Performance: 0.302 ns/day, 79.558 hours/ns, 17.458 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads 99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.42265 | 0.42528 | 0.42704 | 0.2 | 73.10 Pair | 0.41014 | 0.41529 | 0.42112 | 0.6 | 72.50
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0015607 | 0.0033906 | 0.0059152 | 2.7 | 0.58 Comm | 0.0017653 | 0.0076357 | 0.012777 | 4.8 | 1.33
Output | 0.00046325 | 0.00046599 | 0.00046873 | 0.0 | 0.08 Output | 0.00045943 | 0.00046003 | 0.00046039 | 0.0 | 0.08
Modify | 0.1524 | 0.15252 | 0.1526 | 0.0 | 26.22 Modify | 0.1493 | 0.14933 | 0.14935 | 0.0 | 26.07
Other | | 0.0001305 | | | 0.02 Other | | 0.0001076 | | | 0.02
Nlocal: 375 ave 375 max 375 min Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0

100
examples/comb/log.15Feb16.comb.Si.elastic.g++.1 → examples/comb/log.5Oct16.comb.Si.elastic.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg # Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg
units metal units metal
@ -50,7 +50,7 @@ Step Temp TotEng PotEng E_vdwl E_coul
3 1 -4.6295965 -4.6297255 -4.6297255 0 3 1 -4.6295965 -4.6297255 -4.6297255 0
4 1 -4.6295965 -4.6297255 -4.6297255 0 4 1 -4.6295965 -4.6297255 -4.6297255 0
5 1 -4.6295965 -4.6297255 -4.6297255 0 5 1 -4.6295965 -4.6297255 -4.6297255 0
Loop time of 0.206087 on 1 procs for 5 steps with 512 atoms Loop time of 0.201077 on 1 procs for 5 steps with 512 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
@ -66,12 +66,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.2046 | 0.2046 | 0.2046 | 0.0 | 99.28 Pair | 0.1996 | 0.1996 | 0.1996 | 0.0 | 99.27
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.14 Comm | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.15
Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Output | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.01
Modify | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.001161 | | | 0.56 Other | | 0.001153 | | | 0.57
Nlocal: 512 ave 512 max 512 min Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -102,20 +102,20 @@ Memory usage per processor = 5.97955 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Step Temp TotEng PotEng E_vdwl E_coul
5 1 -4.6295965 -4.6297255 -4.6297255 0 5 1 -4.6295965 -4.6297255 -4.6297255 0
6 1 -4.6295965 -4.6297255 -4.6297255 0 6 1 -4.6295965 -4.6297255 -4.6297255 0
Loop time of 0.018579 on 1 procs for 1 steps with 512 atoms Loop time of 0.018162 on 1 procs for 1 steps with 512 atoms
Performance: 0.930 ns/day, 25.804 hours/ns, 53.824 timesteps/s Performance: 0.951 ns/day, 25.225 hours/ns, 55.060 timesteps/s
102.2% CPU use with 1 MPI tasks x no OpenMP threads 99.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.018534 | 0.018534 | 0.018534 | 0.0 | 99.76 Pair | 0.018118 | 0.018118 | 0.018118 | 0.0 | 99.76
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.15 Comm | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.15
Output | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.05 Output | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.04
Modify | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-06 | 2.1458e-06 | 2.1458e-06 | 0.0 | 0.01
Other | | 7.868e-06 | | | 0.04 Other | | 6.914e-06 | | | 0.04
Nlocal: 512 ave 512 max 512 min Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -140,10 +140,10 @@ fix 2 all deform 1 x scale 1.0001 remap x
compute perfx all stress/atom NULL pair compute perfx all stress/atom NULL pair
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:680) WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690)
run 10 run 10
Memory usage per processor = 6.72955 Mbytes Memory usage per processor = 6.72955 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
6 21.727916 21.727916 21.727916 0 0 0 -4.5569391e-06 -9.3041736e-06 -3.863262e-06 5.3686749e-06 -1.5078216e-06 5.1674734e-06 6 21.727916 21.727916 21.727916 0 0 0 -4.5569391e-06 -9.3041736e-06 -3.863262e-06 5.3686749e-06 -1.5078216e-06 5.1674734e-06
7 21.728133 21.727916 21.727916 0 0 0 -2.4800435e-06 -9.5067314e-06 -2.1562734e-06 5.5972954e-06 -2.3715124e-06 3.9555507e-06 7 21.728133 21.727916 21.727916 0 0 0 -2.4800435e-06 -9.5067314e-06 -2.1562734e-06 5.5972954e-06 -2.3715124e-06 3.9555507e-06
8 21.72835 21.727916 21.727916 0 0 0 146204.17 77325.788 77325.788 3.5125695e-06 -1.9487795e-06 5.2972201e-06 8 21.72835 21.727916 21.727916 0 0 0 146204.17 77325.788 77325.788 3.5125695e-06 -1.9487795e-06 5.2972201e-06
@ -155,20 +155,20 @@ Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
14 21.729654 21.727916 21.727916 0 0 0 1023414.2 541206.18 541206.18 5.6537455e-06 -1.9222461e-06 4.3649131e-06 14 21.729654 21.727916 21.727916 0 0 0 1023414.2 541206.18 541206.18 5.6537455e-06 -1.9222461e-06 4.3649131e-06
15 21.729871 21.727916 21.727916 0 0 0 1169613.3 618507.19 618507.19 5.5850663e-06 -2.204341e-06 6.1719985e-06 15 21.729871 21.727916 21.727916 0 0 0 1169613.3 618507.19 618507.19 5.5850663e-06 -2.204341e-06 6.1719985e-06
16 21.730089 21.727916 21.727916 0 0 0 1315811.8 695804.66 695804.66 -1.3406996e-05 2.5348334e-06 6.2581356e-06 16 21.730089 21.727916 21.727916 0 0 0 1315811.8 695804.66 695804.66 -1.3406996e-05 2.5348334e-06 6.2581356e-06
Loop time of 0.203248 on 1 procs for 10 steps with 512 atoms Loop time of 0.199118 on 1 procs for 10 steps with 512 atoms
Performance: 0.850 ns/day, 28.229 hours/ns, 49.201 timesteps/s Performance: 0.868 ns/day, 27.655 hours/ns, 50.221 timesteps/s
99.4% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.20165 | 0.20165 | 0.20165 | 0.0 | 99.21 Pair | 0.19755 | 0.19755 | 0.19755 | 0.0 | 99.21
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.14 Comm | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.14
Output | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.58 Output | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.58
Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.04 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.04
Other | | 5.889e-05 | | | 0.03 Other | | 5.865e-05 | | | 0.03
Nlocal: 512 ave 512 max 512 min Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -192,7 +192,7 @@ compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_p
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run 10 run 10
Memory usage per processor = 7.47955 Mbytes Memory usage per processor = 7.47955 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
16 21.730089 21.727916 21.727916 0 0 0 1462009.5 773098.59 773098.59 4.2549849e-06 -8.3746497e-07 7.0310015e-06 16 21.730089 21.727916 21.727916 0 0 0 1462009.5 773098.59 773098.59 4.2549849e-06 -8.3746497e-07 7.0310015e-06
17 21.730089 21.727916 21.728133 0 0 0 1462009.5 773098.59 773098.59 5.1784721e-06 -2.3038152e-06 5.7172699e-06 17 21.730089 21.727916 21.728133 0 0 0 1462009.5 773098.59 773098.59 5.1784721e-06 -2.3038152e-06 5.7172699e-06
18 21.730089 21.727916 21.72835 0 0 0 1539307.6 850399.75 919275.09 9.5325273e-06 -6.4331187e-07 4.7453557e-06 18 21.730089 21.727916 21.72835 0 0 0 1539307.6 850399.75 919275.09 9.5325273e-06 -6.4331187e-07 4.7453557e-06
@ -204,20 +204,20 @@ Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
24 21.730089 21.727916 21.729654 0 0 0 2003022 1314132.4 1796319.1 2.3497113e-06 -2.3680104e-06 4.7932602e-06 24 21.730089 21.727916 21.729654 0 0 0 2003022 1314132.4 1796319.1 2.3497113e-06 -2.3680104e-06 4.7932602e-06
25 21.730089 21.727916 21.729871 0 0 0 2080295.4 1391408.8 1942490.6 6.941166e-06 -1.1601937e-06 4.9355658e-06 25 21.730089 21.727916 21.729871 0 0 0 2080295.4 1391408.8 1942490.6 6.941166e-06 -1.1601937e-06 4.9355658e-06
26 21.730089 21.727916 21.730089 0 0 0 2157565.2 1468681.6 2088661.4 5.7633476e-06 -8.4264935e-07 4.0350137e-06 26 21.730089 21.727916 21.730089 0 0 0 2157565.2 1468681.6 2088661.4 5.7633476e-06 -8.4264935e-07 4.0350137e-06
Loop time of 0.206357 on 1 procs for 10 steps with 512 atoms Loop time of 0.199616 on 1 procs for 10 steps with 512 atoms
Performance: 0.837 ns/day, 28.661 hours/ns, 48.460 timesteps/s Performance: 0.866 ns/day, 27.724 hours/ns, 50.096 timesteps/s
100.3% CPU use with 1 MPI tasks x no OpenMP threads 100.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.20466 | 0.20466 | 0.20466 | 0.0 | 99.18 Pair | 0.19798 | 0.19798 | 0.19798 | 0.0 | 99.18
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.13 Comm | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.14
Output | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.62 Output | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.61
Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04
Other | | 6.175e-05 | | | 0.03 Other | | 5.698e-05 | | | 0.03
Nlocal: 512 ave 512 max 512 min Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -241,7 +241,7 @@ compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run 10 run 10
Memory usage per processor = 8.24482 Mbytes Memory usage per processor = 8.24482 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
26 21.730089 21.727916 21.730089 0 0 0 2234831.5 1545950.9 2234831.5 4.8476018e-06 4.2828413e-07 5.75372e-06 26 21.730089 21.727916 21.730089 0 0 0 2234831.5 1545950.9 2234831.5 4.8476018e-06 4.2828413e-07 5.75372e-06
27 21.730089 21.727916 21.730089 0 0 4.3460177e-07 2234831.5 1545950.9 2234831.5 5.088922e-06 -2.3012471e-06 5.6950612e-06 27 21.730089 21.727916 21.730089 0 0 4.3460177e-07 2234831.5 1545950.9 2234831.5 5.088922e-06 -2.3012471e-06 5.6950612e-06
28 21.730089 21.727916 21.730089 0 0 8.6920354e-07 2234831.5 1545950.9 2234831.5 4.7258447e-06 -1.3958256e-06 243.66105 28 21.730089 21.727916 21.730089 0 0 8.6920354e-07 2234831.5 1545950.9 2234831.5 4.7258447e-06 -1.3958256e-06 243.66105
@ -253,20 +253,20 @@ Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
34 21.730089 21.727916 21.730089 0 0 3.4768142e-06 2234831.5 1545950.9 2234831.5 4.8447261e-06 -1.9614792e-06 1705.6275 34 21.730089 21.727916 21.730089 0 0 3.4768142e-06 2234831.5 1545950.9 2234831.5 4.8447261e-06 -1.9614792e-06 1705.6275
35 21.730089 21.727916 21.730089 0 0 3.911416e-06 2234831.5 1545950.9 2234831.5 5.1297449e-06 -2.114135e-06 1949.2885 35 21.730089 21.727916 21.730089 0 0 3.911416e-06 2234831.5 1545950.9 2234831.5 5.1297449e-06 -2.114135e-06 1949.2885
36 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 4.5571577e-06 -1.8415232e-06 2192.9496 36 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 4.5571577e-06 -1.8415232e-06 2192.9496
Loop time of 0.203569 on 1 procs for 10 steps with 512 atoms Loop time of 0.199427 on 1 procs for 10 steps with 512 atoms
Performance: 0.849 ns/day, 28.273 hours/ns, 49.123 timesteps/s Performance: 0.866 ns/day, 27.698 hours/ns, 50.144 timesteps/s
100.2% CPU use with 1 MPI tasks x no OpenMP threads 100.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.20196 | 0.20196 | 0.20196 | 0.0 | 99.21 Pair | 0.19785 | 0.19785 | 0.19785 | 0.0 | 99.21
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.14 Comm | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.14
Output | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.58 Output | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.58
Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.04 Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04
Other | | 6.366e-05 | | | 0.03 Other | | 6.199e-05 | | | 0.03
Nlocal: 512 ave 512 max 512 min Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -290,7 +290,7 @@ compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run 10 run 10
Memory usage per processor = 8.99482 Mbytes Memory usage per processor = 8.99482 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
36 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 5.1293854e-06 -1.6748595e-06 2436.6106 36 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 5.1293854e-06 -1.6748595e-06 2436.6106
37 21.730089 21.727916 21.730089 4.3455832e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 5.1236563e-06 -3.3624188e-06 2436.6106 37 21.730089 21.727916 21.730089 4.3455832e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 5.1236563e-06 -3.3624188e-06 2436.6106
38 21.730089 21.727916 21.730089 8.6911663e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 243.64727 -0.00013232165 2436.6106 38 21.730089 21.727916 21.730089 8.6911663e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 243.64727 -0.00013232165 2436.6106
@ -302,20 +302,20 @@ Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
44 21.730089 21.727916 21.730089 3.4764665e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1705.531 -0.00091806693 2436.6106 44 21.730089 21.727916 21.730089 3.4764665e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1705.531 -0.00091806693 2436.6106
45 21.730089 21.727916 21.730089 3.9110248e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1949.1783 -0.001049945 2436.6106 45 21.730089 21.727916 21.730089 3.9110248e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1949.1783 -0.001049945 2436.6106
46 21.730089 21.727916 21.730089 4.3455832e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 2192.8256 -0.0011787861 2436.6106 46 21.730089 21.727916 21.730089 4.3455832e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 2192.8256 -0.0011787861 2436.6106
Loop time of 0.204484 on 1 procs for 10 steps with 512 atoms Loop time of 0.200513 on 1 procs for 10 steps with 512 atoms
Performance: 0.845 ns/day, 28.401 hours/ns, 48.904 timesteps/s Performance: 0.862 ns/day, 27.849 hours/ns, 49.872 timesteps/s
100.2% CPU use with 1 MPI tasks x no OpenMP threads 100.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.20272 | 0.20272 | 0.20272 | 0.0 | 99.14 Pair | 0.19893 | 0.19893 | 0.19893 | 0.0 | 99.21
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.14 Comm | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.14
Output | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.65 Output | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.59
Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.04 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.04
Other | | 6.27e-05 | | | 0.03 Other | | 6.08e-05 | | | 0.03
Nlocal: 512 ave 512 max 512 min Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

104
examples/comb/log.15Feb16.comb.Si.elastic.g++.4 → examples/comb/log.5Oct16.comb.Si.elastic.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg # Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg
units metal units metal
@ -48,9 +48,9 @@ Step Temp TotEng PotEng E_vdwl E_coul
1 1 -4.6295965 -4.6297255 -4.6297255 0 1 1 -4.6295965 -4.6297255 -4.6297255 0
2 1 -4.6295965 -4.6297255 -4.6297255 0 2 1 -4.6295965 -4.6297255 -4.6297255 0
3 1 -4.6295965 -4.6297255 -4.6297255 0 3 1 -4.6295965 -4.6297255 -4.6297255 0
Loop time of 0.0429027 on 4 procs for 3 steps with 512 atoms Loop time of 0.0423422 on 4 procs for 3 steps with 512 atoms
99.0% CPU use with 4 MPI tasks x no OpenMP threads 97.4% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -64,12 +64,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.026284 | 0.032657 | 0.041753 | 3.1 | 76.12 Pair | 0.026049 | 0.03263 | 0.041219 | 3.0 | 77.06
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00052333 | 0.0096034 | 0.015953 | 5.7 | 22.38 Comm | 0.00049615 | 0.0090721 | 0.015641 | 5.7 | 21.43
Output | 3.5048e-05 | 3.6538e-05 | 4.1008e-05 | 0.0 | 0.09 Output | 3.314e-05 | 3.5107e-05 | 4.1008e-05 | 0.1 | 0.08
Modify | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0006061 | | | 1.41 Other | | 0.0006052 | | | 1.43
Nlocal: 128 ave 164 max 100 min Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1 Histogram: 1 0 0 2 0 0 0 0 0 1
@ -100,20 +100,20 @@ Memory usage per processor = 5.89733 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Step Temp TotEng PotEng E_vdwl E_coul
3 1 -4.6295965 -4.6297255 -4.6297255 0 3 1 -4.6295965 -4.6297255 -4.6297255 0
4 1 -4.6295965 -4.6297255 -4.6297255 0 4 1 -4.6295965 -4.6297255 -4.6297255 0
Loop time of 0.00605559 on 4 procs for 1 steps with 512 atoms Loop time of 0.00589204 on 4 procs for 1 steps with 512 atoms
Performance: 2.854 ns/day, 8.411 hours/ns, 165.137 timesteps/s Performance: 2.933 ns/day, 8.183 hours/ns, 169.721 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads 101.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0037332 | 0.0046489 | 0.00595 | 1.2 | 76.77 Pair | 0.003751 | 0.0046486 | 0.0057852 | 1.1 | 78.90
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 7.2002e-05 | 0.0013711 | 0.0022838 | 2.2 | 22.64 Comm | 7.391e-05 | 0.001206 | 0.0021 | 2.1 | 20.47
Output | 2.0027e-05 | 2.3484e-05 | 2.5988e-05 | 0.0 | 0.39 Output | 1.9073e-05 | 2.0742e-05 | 2.1935e-05 | 0.0 | 0.35
Modify | 0 | 2.3842e-07 | 9.5367e-07 | 0.1 | 0.00 Modify | 0 | 7.1526e-07 | 1.9073e-06 | 0.1 | 0.01
Other | | 1.186e-05 | | | 0.20 Other | | 1.597e-05 | | | 0.27
Nlocal: 128 ave 164 max 100 min Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1 Histogram: 1 0 0 2 0 0 0 0 0 1
@ -138,10 +138,10 @@ fix 2 all deform 1 x scale 1.0001 remap x
compute perfx all stress/atom NULL pair compute perfx all stress/atom NULL pair
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:680) WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690)
run 10 run 10
Memory usage per processor = 6.64733 Mbytes Memory usage per processor = 6.64733 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
4 21.727916 21.727916 21.727916 0 0 0 0.036618297 0.036625051 0.036618342 -1.7136998e-07 -3.2302114e-06 -1.7543151e-06 4 21.727916 21.727916 21.727916 0 0 0 0.036618297 0.036625051 0.036618342 -1.7136998e-07 -3.2302114e-06 -1.7543151e-06
5 21.728133 21.727916 21.727916 0 0 0 0.036618988 0.036625612 0.036619564 -1.1309366e-06 -2.412817e-06 -2.6316468e-06 5 21.728133 21.727916 21.727916 0 0 0 0.036618988 0.036625612 0.036619564 -1.1309366e-06 -2.412817e-06 -2.6316468e-06
6 21.72835 21.727916 21.727916 0 0 0 146204.21 77325.824 77325.824 2.3636154e-06 -2.6955085e-06 -5.4243912e-06 6 21.72835 21.727916 21.727916 0 0 0 146204.21 77325.824 77325.824 2.3636154e-06 -2.6955085e-06 -5.4243912e-06
@ -153,20 +153,20 @@ Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
12 21.729654 21.727916 21.727916 0 0 0 1023414.2 541206.21 541206.21 -9.1665744e-07 -1.59238e-06 -7.7617215e-06 12 21.729654 21.727916 21.727916 0 0 0 1023414.2 541206.21 541206.21 -9.1665744e-07 -1.59238e-06 -7.7617215e-06
13 21.729871 21.727916 21.727916 0 0 0 1169613.4 618507.22 618507.22 -1.1565806e-06 -2.0309366e-06 -6.6873647e-06 13 21.729871 21.727916 21.727916 0 0 0 1169613.4 618507.22 618507.22 -1.1565806e-06 -2.0309366e-06 -6.6873647e-06
14 21.730089 21.727916 21.727916 0 0 0 1315811.8 695804.69 695804.69 1.8915845e-06 7.7289624e-06 -6.2492306e-06 14 21.730089 21.727916 21.727916 0 0 0 1315811.8 695804.69 695804.69 1.8915845e-06 7.7289624e-06 -6.2492306e-06
Loop time of 0.0683999 on 4 procs for 10 steps with 512 atoms Loop time of 0.0653707 on 4 procs for 10 steps with 512 atoms
Performance: 2.526 ns/day, 9.500 hours/ns, 146.199 timesteps/s Performance: 2.643 ns/day, 9.079 hours/ns, 152.974 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads 99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.041408 | 0.051284 | 0.065623 | 3.9 | 74.98 Pair | 0.041152 | 0.050811 | 0.063103 | 3.5 | 77.73
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0009675 | 0.015306 | 0.025153 | 7.1 | 22.38 Comm | 0.00078726 | 0.013075 | 0.02272 | 6.9 | 20.00
Output | 0.0016904 | 0.0017211 | 0.001745 | 0.1 | 2.52 Output | 0.0013869 | 0.0014045 | 0.0014176 | 0.0 | 2.15
Modify | 2.4557e-05 | 2.9504e-05 | 3.4809e-05 | 0.1 | 0.04 Modify | 2.9087e-05 | 3.32e-05 | 3.5048e-05 | 0.0 | 0.05
Other | | 5.972e-05 | | | 0.09 Other | | 4.774e-05 | | | 0.07
Nlocal: 128 ave 164 max 100 min Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1 Histogram: 1 0 0 2 0 0 0 0 0 1
@ -190,7 +190,7 @@ compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_p
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run 10 run 10
Memory usage per processor = 7.39733 Mbytes Memory usage per processor = 7.39733 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
14 21.730089 21.727916 21.727916 0 0 0 1462009.6 773098.62 773098.62 -6.2271887e-07 -3.134065e-06 -1.4448086e-06 14 21.730089 21.727916 21.727916 0 0 0 1462009.6 773098.62 773098.62 -6.2271887e-07 -3.134065e-06 -1.4448086e-06
15 21.730089 21.727916 21.728133 0 0 0 1462009.6 773098.62 773098.62 -1.4749588e-06 -2.1972704e-06 -2.7974026e-06 15 21.730089 21.727916 21.728133 0 0 0 1462009.6 773098.62 773098.62 -1.4749588e-06 -2.1972704e-06 -2.7974026e-06
16 21.730089 21.727916 21.72835 0 0 0 1539307.7 850399.78 919275.13 -1.1741349e-06 8.1321584e-06 -2.1634811e-06 16 21.730089 21.727916 21.72835 0 0 0 1539307.7 850399.78 919275.13 -1.1741349e-06 8.1321584e-06 -2.1634811e-06
@ -202,20 +202,20 @@ Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
22 21.730089 21.727916 21.729654 0 0 0 2003022.1 1314132.4 1796319.1 -2.1981227e-06 -2.7285159e-06 -2.0486576e-06 22 21.730089 21.727916 21.729654 0 0 0 2003022.1 1314132.4 1796319.1 -2.1981227e-06 -2.7285159e-06 -2.0486576e-06
23 21.730089 21.727916 21.729871 0 0 0 2080295.4 1391408.8 1942490.6 -3.6986662e-06 -2.430512e-06 -2.6914988e-06 23 21.730089 21.727916 21.729871 0 0 0 2080295.4 1391408.8 1942490.6 -3.6986662e-06 -2.430512e-06 -2.6914988e-06
24 21.730089 21.727916 21.730089 0 0 0 2157565.2 1468681.6 2088661.4 -7.1345705e-06 -2.6113355e-06 -1.261254e-06 24 21.730089 21.727916 21.730089 0 0 0 2157565.2 1468681.6 2088661.4 -7.1345705e-06 -2.6113355e-06 -1.261254e-06
Loop time of 0.0679641 on 4 procs for 10 steps with 512 atoms Loop time of 0.065423 on 4 procs for 10 steps with 512 atoms
Performance: 2.543 ns/day, 9.439 hours/ns, 147.137 timesteps/s Performance: 2.641 ns/day, 9.087 hours/ns, 152.851 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads 99.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.041426 | 0.05157 | 0.065353 | 3.8 | 75.88 Pair | 0.041187 | 0.050801 | 0.063128 | 3.5 | 77.65
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00090528 | 0.014692 | 0.024832 | 7.1 | 21.62 Comm | 0.00077367 | 0.013104 | 0.022709 | 6.9 | 20.03
Output | 0.0016062 | 0.0016239 | 0.0016341 | 0.0 | 2.39 Output | 0.0014305 | 0.0014462 | 0.0014589 | 0.0 | 2.21
Modify | 1.9789e-05 | 2.6107e-05 | 3.4094e-05 | 0.1 | 0.04 Modify | 2.0504e-05 | 2.7299e-05 | 3.1233e-05 | 0.1 | 0.04
Other | | 5.156e-05 | | | 0.08 Other | | 4.494e-05 | | | 0.07
Nlocal: 128 ave 164 max 100 min Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1 Histogram: 1 0 0 2 0 0 0 0 0 1
@ -239,7 +239,7 @@ compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run 10 run 10
Memory usage per processor = 8.16262 Mbytes Memory usage per processor = 8.16262 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
24 21.730089 21.727916 21.730089 0 0 0 2234831.5 1545950.9 2234831.5 -3.9610575e-06 -3.188829e-06 -5.7973926e-07 24 21.730089 21.727916 21.730089 0 0 0 2234831.5 1545950.9 2234831.5 -3.9610575e-06 -3.188829e-06 -5.7973926e-07
25 21.730089 21.727916 21.730089 0 0 4.3460177e-07 2234831.5 1545950.9 2234831.5 -4.4960939e-06 -2.549801e-06 -1.5603844e-06 25 21.730089 21.727916 21.730089 0 0 4.3460177e-07 2234831.5 1545950.9 2234831.5 -4.4960939e-06 -2.549801e-06 -1.5603844e-06
26 21.730089 21.727916 21.730089 0 0 8.6920354e-07 2234831.5 1545950.9 2234831.5 -5.49227e-06 -4.2895969e-06 243.66104 26 21.730089 21.727916 21.730089 0 0 8.6920354e-07 2234831.5 1545950.9 2234831.5 -5.49227e-06 -4.2895969e-06 243.66104
@ -251,20 +251,20 @@ Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
32 21.730089 21.727916 21.730089 0 0 3.4768142e-06 2234831.5 1545950.9 2234831.5 -6.62009e-06 -8.621625e-06 1705.6275 32 21.730089 21.727916 21.730089 0 0 3.4768142e-06 2234831.5 1545950.9 2234831.5 -6.62009e-06 -8.621625e-06 1705.6275
33 21.730089 21.727916 21.730089 0 0 3.911416e-06 2234831.5 1545950.9 2234831.5 -6.712501e-06 -8.7315457e-06 1949.2885 33 21.730089 21.727916 21.730089 0 0 3.911416e-06 2234831.5 1545950.9 2234831.5 -6.712501e-06 -8.7315457e-06 1949.2885
34 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 -6.3958831e-06 -7.1670331e-06 2192.9496 34 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 -6.3958831e-06 -7.1670331e-06 2192.9496
Loop time of 0.0681064 on 4 procs for 10 steps with 512 atoms Loop time of 0.0656388 on 4 procs for 10 steps with 512 atoms
Performance: 2.537 ns/day, 9.459 hours/ns, 146.829 timesteps/s Performance: 2.633 ns/day, 9.116 hours/ns, 152.349 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads 99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.041511 | 0.051664 | 0.065403 | 3.8 | 75.86 Pair | 0.040685 | 0.050668 | 0.063339 | 3.6 | 77.19
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00090647 | 0.014658 | 0.024812 | 7.1 | 21.52 Comm | 0.00077748 | 0.013466 | 0.023423 | 7.0 | 20.52
Output | 0.0016921 | 0.0017017 | 0.001713 | 0.0 | 2.50 Output | 0.0013893 | 0.0014307 | 0.001461 | 0.1 | 2.18
Modify | 2.2173e-05 | 2.7835e-05 | 3.0994e-05 | 0.1 | 0.04 Modify | 2.1935e-05 | 2.6524e-05 | 3.0994e-05 | 0.1 | 0.04
Other | | 5.496e-05 | | | 0.08 Other | | 4.733e-05 | | | 0.07
Nlocal: 128 ave 164 max 100 min Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1 Histogram: 1 0 0 2 0 0 0 0 0 1
@ -288,7 +288,7 @@ compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run 10 run 10
Memory usage per processor = 8.91262 Mbytes Memory usage per processor = 8.91262 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
34 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 -6.1581426e-06 -1.1350015e-05 2436.6106 34 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 -6.1581426e-06 -1.1350015e-05 2436.6106
35 21.730089 21.727916 21.730089 4.3455832e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 -6.7014652e-06 -1.1032048e-05 2436.6106 35 21.730089 21.727916 21.730089 4.3455832e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 -6.7014652e-06 -1.1032048e-05 2436.6106
36 21.730089 21.727916 21.730089 8.6911663e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 243.64726 -0.00014128194 2436.6106 36 21.730089 21.727916 21.730089 8.6911663e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 243.64726 -0.00014128194 2436.6106
@ -300,20 +300,20 @@ Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
42 21.730089 21.727916 21.730089 3.4764665e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1705.531 -0.00093156087 2436.6106 42 21.730089 21.727916 21.730089 3.4764665e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1705.531 -0.00093156087 2436.6106
43 21.730089 21.727916 21.730089 3.9110248e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1949.1783 -0.0010618138 2436.6106 43 21.730089 21.727916 21.730089 3.9110248e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1949.1783 -0.0010618138 2436.6106
44 21.730089 21.727916 21.730089 4.3455832e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 2192.8256 -0.0011926577 2436.6106 44 21.730089 21.727916 21.730089 4.3455832e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 2192.8256 -0.0011926577 2436.6106
Loop time of 0.0681901 on 4 procs for 10 steps with 512 atoms Loop time of 0.0657181 on 4 procs for 10 steps with 512 atoms
Performance: 2.534 ns/day, 9.471 hours/ns, 146.649 timesteps/s Performance: 2.629 ns/day, 9.128 hours/ns, 152.165 timesteps/s
100.1% CPU use with 4 MPI tasks x no OpenMP threads 99.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.041675 | 0.051819 | 0.065549 | 3.8 | 75.99 Pair | 0.040015 | 0.050405 | 0.063468 | 3.7 | 76.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00088024 | 0.014621 | 0.024764 | 7.2 | 21.44 Comm | 0.00079203 | 0.013852 | 0.024224 | 7.1 | 21.08
Output | 0.0016496 | 0.0016653 | 0.0016737 | 0.0 | 2.44 Output | 0.0013652 | 0.001386 | 0.0014119 | 0.1 | 2.11
Modify | 2.0027e-05 | 2.4855e-05 | 3.0756e-05 | 0.1 | 0.04 Modify | 2.0981e-05 | 2.5392e-05 | 3.2902e-05 | 0.1 | 0.04
Other | | 6.02e-05 | | | 0.09 Other | | 4.965e-05 | | | 0.08
Nlocal: 128 ave 164 max 100 min Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1 Histogram: 1 0 0 2 0 0 0 0 0 1

18
examples/comb/log.15Feb16.comb.Si.g++.1 → examples/comb/log.5Oct16.comb.Si.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Pure Si crystal, structure created by LAMMPS, qeq off # Pure Si crystal, structure created by LAMMPS, qeq off
units metal units metal
@ -61,20 +61,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
8 9.9628496 -4.6284152 -4.6297005 -4.6297005 0 1142.5666 10246.592 21.72 21.72 21.72 0 8 9.9628496 -4.6284152 -4.6297005 -4.6297005 0 1142.5666 10246.592 21.72 21.72 21.72 0
9 9.9267173 -4.6284152 -4.6296958 -4.6296958 0 1143.0353 10246.592 21.72 21.72 21.72 0 9 9.9267173 -4.6284152 -4.6296958 -4.6296958 0 1143.0353 10246.592 21.72 21.72 21.72 0
10 9.8864817 -4.6284152 -4.6296906 -4.6296906 0 1143.5568 10246.592 21.72 21.72 21.72 0 10 9.8864817 -4.6284152 -4.6296906 -4.6296906 0 1143.5568 10246.592 21.72 21.72 21.72 0
Loop time of 0.193527 on 1 procs for 10 steps with 512 atoms Loop time of 0.187379 on 1 procs for 10 steps with 512 atoms
Performance: 0.893 ns/day, 26.879 hours/ns, 51.672 timesteps/s Performance: 0.922 ns/day, 26.025 hours/ns, 53.368 timesteps/s
100.2% CPU use with 1 MPI tasks x no OpenMP threads 99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.19296 | 0.19296 | 0.19296 | 0.0 | 99.71 Pair | 0.18685 | 0.18685 | 0.18685 | 0.0 | 99.72
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.13 Comm | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.14
Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.06 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.06
Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.04 Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04
Other | | 0.000104 | | | 0.05 Other | | 7.2e-05 | | | 0.04
Nlocal: 512 ave 512 max 512 min Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

18
examples/comb/log.15Feb16.comb.Si.g++.4 → examples/comb/log.5Oct16.comb.Si.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Pure Si crystal, structure created by LAMMPS, qeq off # Pure Si crystal, structure created by LAMMPS, qeq off
units metal units metal
@ -61,20 +61,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
8 9.9627224 -4.6284152 -4.6297005 -4.6297005 0 1142.5835 10246.592 21.72 21.72 21.72 0 8 9.9627224 -4.6284152 -4.6297005 -4.6297005 0 1142.5835 10246.592 21.72 21.72 21.72 0
9 9.9265602 -4.6284152 -4.6296958 -4.6296958 0 1143.0565 10246.592 21.72 21.72 21.72 0 9 9.9265602 -4.6284152 -4.6296958 -4.6296958 0 1143.0565 10246.592 21.72 21.72 21.72 0
10 9.8862927 -4.6284152 -4.6296906 -4.6296906 0 1143.5829 10246.592 21.72 21.72 21.72 0 10 9.8862927 -4.6284152 -4.6296906 -4.6296906 0 1143.5829 10246.592 21.72 21.72 21.72 0
Loop time of 0.0531193 on 4 procs for 10 steps with 512 atoms Loop time of 0.0527902 on 4 procs for 10 steps with 512 atoms
Performance: 3.253 ns/day, 7.378 hours/ns, 188.255 timesteps/s Performance: 3.273 ns/day, 7.332 hours/ns, 189.429 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads 99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.046737 | 0.048466 | 0.051893 | 1.0 | 91.24 Pair | 0.045993 | 0.047917 | 0.051259 | 0.9 | 90.77
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00082636 | 0.0042595 | 0.0059838 | 3.2 | 8.02 Comm | 0.0010545 | 0.0044153 | 0.0063219 | 3.0 | 8.36
Output | 0.00026178 | 0.00027215 | 0.0002954 | 0.1 | 0.51 Output | 0.00030351 | 0.00033081 | 0.00036931 | 0.1 | 0.63
Modify | 2.3842e-05 | 2.563e-05 | 2.8372e-05 | 0.0 | 0.05 Modify | 2.3365e-05 | 2.6286e-05 | 2.8372e-05 | 0.0 | 0.05
Other | | 9.644e-05 | | | 0.18 Other | | 0.0001011 | | | 0.19
Nlocal: 128 ave 128 max 128 min Nlocal: 128 ave 128 max 128 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0

20
examples/comb/log.15Feb16.comb3.g++.1 → examples/comb/log.5Oct16.comb3.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Graphene-OH on Cu2O (110) surface # Graphene-OH on Cu2O (110) surface
units metal units metal
@ -46,7 +46,7 @@ Neighbor list info ...
master list distance cutoff = 13 master list distance cutoff = 13
ghost atom cutoff = 13 ghost atom cutoff = 13
binsize = 6.5 -> bins = 4 4 6 binsize = 6.5 -> bins = 4 4 6
Memory usage per processor = 4.47117 Mbytes Memory usage per processor = 4.95036 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz
0 300 -4.5167776 -4.5554988 -3.9875717 -0.56792713 -19801.669 17719.012 21.3 24.6 33.8162 0 300 -4.5167776 -4.5554988 -3.9875717 -0.56792713 -19801.669 17719.012 21.3 24.6 33.8162
10 467.10265 -4.5167723 -4.5770615 -4.0093169 -0.56774462 -15438.86 17719.012 21.3 24.6 33.8162 10 467.10265 -4.5167723 -4.5770615 -4.0093169 -0.56774462 -15438.86 17719.012 21.3 24.6 33.8162
@ -59,20 +59,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz
80 1188.3196 -4.518095 -4.6714721 -4.0978283 -0.57364387 12411.934 17719.012 21.3 24.6 33.8162 80 1188.3196 -4.518095 -4.6714721 -4.0978283 -0.57364387 12411.934 17719.012 21.3 24.6 33.8162
90 1193.9207 -4.5183329 -4.672433 -4.0976379 -0.57479504 15405.848 17719.012 21.3 24.6 33.8162 90 1193.9207 -4.5183329 -4.672433 -4.0976379 -0.57479504 15405.848 17719.012 21.3 24.6 33.8162
100 1197.343 -4.5185478 -4.6730896 -4.0971431 -0.57594648 17853.038 17719.012 21.3 24.6 33.8162 100 1197.343 -4.5185478 -4.6730896 -4.0971431 -0.57594648 17853.038 17719.012 21.3 24.6 33.8162
Loop time of 45.764 on 1 procs for 100 steps with 682 atoms Loop time of 44.821 on 1 procs for 100 steps with 682 atoms
Performance: 0.038 ns/day, 635.612 hours/ns, 2.185 timesteps/s Performance: 0.039 ns/day, 622.513 hours/ns, 2.231 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 10.987 | 10.987 | 10.987 | 0.0 | 24.01 Pair | 10.702 | 10.702 | 10.702 | 0.0 | 23.88
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00317 | 0.00317 | 0.00317 | 0.0 | 0.01 Comm | 0.0028968 | 0.0028968 | 0.0028968 | 0.0 | 0.01
Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00
Modify | 34.773 | 34.773 | 34.773 | 0.0 | 75.98 Modify | 34.115 | 34.115 | 34.115 | 0.0 | 76.11
Other | | 0.001366 | | | 0.00 Other | | 0.001503 | | | 0.00
Nlocal: 682 ave 682 max 682 min Nlocal: 682 ave 682 max 682 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -87,4 +87,4 @@ Total # of neighbors = 355216
Ave neighs/atom = 520.845 Ave neighs/atom = 520.845
Neighbor list builds = 0 Neighbor list builds = 0
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:48 Total wall time: 0:00:47

18
examples/comb/log.15Feb16.comb3.g++.4 → examples/comb/log.5Oct16.comb3.g++.4
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@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Graphene-OH on Cu2O (110) surface # Graphene-OH on Cu2O (110) surface
units metal units metal
@ -59,20 +59,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz
80 1188.3196 -4.518095 -4.6714721 -4.0978283 -0.57364387 12411.934 17719.012 21.3 24.6 33.8162 80 1188.3196 -4.518095 -4.6714721 -4.0978283 -0.57364387 12411.934 17719.012 21.3 24.6 33.8162
90 1193.9207 -4.5183329 -4.672433 -4.0976379 -0.57479504 15405.848 17719.012 21.3 24.6 33.8162 90 1193.9207 -4.5183329 -4.672433 -4.0976379 -0.57479504 15405.848 17719.012 21.3 24.6 33.8162
100 1197.343 -4.5185478 -4.6730896 -4.0971431 -0.57594648 17853.038 17719.012 21.3 24.6 33.8162 100 1197.343 -4.5185478 -4.6730896 -4.0971431 -0.57594648 17853.038 17719.012 21.3 24.6 33.8162
Loop time of 20.7745 on 4 procs for 100 steps with 682 atoms Loop time of 20.2521 on 4 procs for 100 steps with 682 atoms
Performance: 0.083 ns/day, 288.534 hours/ns, 4.814 timesteps/s Performance: 0.085 ns/day, 281.279 hours/ns, 4.938 timesteps/s
98.9% CPU use with 4 MPI tasks x no OpenMP threads 99.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 2.2393 | 3.5206 | 4.856 | 67.7 | 16.95 Pair | 2.1898 | 3.3988 | 4.7081 | 65.6 | 16.78
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.024316 | 1.3586 | 2.6388 | 108.8 | 6.54 Comm | 0.013637 | 1.3219 | 2.5298 | 105.1 | 6.53
Output | 0.00034308 | 0.00036204 | 0.00038791 | 0.1 | 0.00 Output | 0.00034475 | 0.00035816 | 0.00038099 | 0.1 | 0.00
Modify | 15.892 | 15.892 | 15.892 | 0.0 | 76.50 Modify | 15.528 | 15.528 | 15.529 | 0.0 | 76.68
Other | | 0.002505 | | | 0.01 Other | | 0.002504 | | | 0.01
Nlocal: 170.5 ave 245 max 100 min Nlocal: 170.5 ave 245 max 100 min
Histogram: 2 0 0 0 0 0 0 0 0 2 Histogram: 2 0 0 0 0 0 0 0 0 2

39
examples/controller/log.5Aug16.controller.g++.1 → examples/controller/log.5Oct16.controller.g++.1
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@ -1,4 +1,4 @@
LAMMPS (3 Aug 2016) LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt, thermostatted by fix controller # 3d Lennard-Jones melt, thermostatted by fix controller
units lj units lj
@ -51,20 +51,20 @@ Step Temp E_pair E_mol TotEng Press
400 0.49885979 -6.157314 0 -5.4092114 -2.1544075 400 0.49885979 -6.157314 0 -5.4092114 -2.1544075
450 0.50261633 -6.1458076 0 -5.3920716 -2.1080502 450 0.50261633 -6.1458076 0 -5.3920716 -2.1080502
500 0.51198903 -6.1441158 0 -5.3763242 -2.0677941 500 0.51198903 -6.1441158 0 -5.3763242 -2.0677941
Loop time of 1.51807 on 1 procs for 500 steps with 4000 atoms Loop time of 1.51804 on 1 procs for 500 steps with 4000 atoms
Performance: 142286.109 tau/day, 329.366 timesteps/s Performance: 142288.277 tau/day, 329.371 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.2134 | 1.2134 | 1.2134 | 0.0 | 79.93 Pair | 1.2152 | 1.2152 | 1.2152 | 0.0 | 80.05
Neigh | 0.16519 | 0.16519 | 0.16519 | 0.0 | 10.88 Neigh | 0.16464 | 0.16464 | 0.16464 | 0.0 | 10.85
Comm | 0.022159 | 0.022159 | 0.022159 | 0.0 | 1.46 Comm | 0.022342 | 0.022342 | 0.022342 | 0.0 | 1.47
Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01
Modify | 0.11073 | 0.11073 | 0.11073 | 0.0 | 7.29 Modify | 0.10936 | 0.10936 | 0.10936 | 0.0 | 7.20
Other | | 0.006378 | | | 0.42 Other | | 0.006292 | | | 0.41
Nlocal: 4000 ave 4000 max 4000 min Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -83,8 +83,9 @@ Dangerous builds not checked
fix 10 all controller 100 1.0 0.5 0.0 0.0 c_thermo_temp 1.5 tcontrol fix 10 all controller 100 1.0 0.5 0.0 0.0 c_thermo_temp 1.5 tcontrol
# time-average temp for control # time-average temp for control
#fix ave all ave/time 5 20 100 c_thermo_temp #fix ave all ave/time 5 20 100 c_thermo_temp
#fix 10 all controller 100 0.5 0.0 0.0 f_ave 1.5 tcontrol #fix 10 all controller 100 1.0 0.5 0.0 0.0 # f_ave 1.5 tcontrol
# run with controller # run with controller
@ -142,20 +143,20 @@ Step Temp E_pair E_mol TotEng Press
2900 1.5287303 -4.8393493 0 -2.546827 5.3276564 2900 1.5287303 -4.8393493 0 -2.546827 5.3276564
2950 1.5175567 -4.8779763 0 -2.6022104 5.1592321 2950 1.5175567 -4.8779763 0 -2.6022104 5.1592321
3000 1.5038518 -4.8714664 0 -2.6162526 5.1494048 3000 1.5038518 -4.8714664 0 -2.6162526 5.1494048
Loop time of 7.81543 on 1 procs for 2500 steps with 4000 atoms Loop time of 7.82673 on 1 procs for 2500 steps with 4000 atoms
Performance: 138188.243 tau/day, 319.880 timesteps/s Performance: 137988.733 tau/day, 319.418 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 6.2599 | 6.2599 | 6.2599 | 0.0 | 80.10 Pair | 6.2774 | 6.2774 | 6.2774 | 0.0 | 80.21
Neigh | 0.85839 | 0.85839 | 0.85839 | 0.0 | 10.98 Neigh | 0.85491 | 0.85491 | 0.85491 | 0.0 | 10.92
Comm | 0.11165 | 0.11165 | 0.11165 | 0.0 | 1.43 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 1.44
Output | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.01 Output | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.01
Modify | 0.55397 | 0.55397 | 0.55397 | 0.0 | 7.09 Modify | 0.55013 | 0.55013 | 0.55013 | 0.0 | 7.03
Other | | 0.03055 | | | 0.39 Other | | 0.0303 | | | 0.39
Nlocal: 4000 ave 4000 max 4000 min Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

41
examples/controller/log.5Aug16.controller.g++.4 → examples/controller/log.5Oct16.controller.g++.4
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@ -1,4 +1,4 @@
LAMMPS (3 Aug 2016) LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt, thermostatted by fix controller # 3d Lennard-Jones melt, thermostatted by fix controller
units lj units lj
@ -51,20 +51,20 @@ Step Temp E_pair E_mol TotEng Press
400 0.50869337 -6.1435002 0 -5.3806509 -2.0654599 400 0.50869337 -6.1435002 0 -5.3806509 -2.0654599
450 0.50821435 -6.1436659 0 -5.381535 -2.0660991 450 0.50821435 -6.1436659 0 -5.381535 -2.0660991
500 0.51057155 -6.138733 0 -5.3730671 -2.0305015 500 0.51057155 -6.138733 0 -5.3730671 -2.0305015
Loop time of 0.453014 on 4 procs for 500 steps with 4000 atoms Loop time of 0.474689 on 4 procs for 500 steps with 4000 atoms
Performance: 476806.251 tau/day, 1103.718 timesteps/s Performance: 455034.992 tau/day, 1053.322 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads 99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.32365 | 0.32949 | 0.33618 | 1.0 | 72.73 Pair | 0.31692 | 0.32816 | 0.35039 | 2.3 | 69.13
Neigh | 0.043907 | 0.044821 | 0.045741 | 0.3 | 9.89 Neigh | 0.042872 | 0.044288 | 0.046693 | 0.7 | 9.33
Comm | 0.037718 | 0.04614 | 0.053796 | 3.2 | 10.19 Comm | 0.043676 | 0.070658 | 0.084897 | 6.0 | 14.89
Output | 0.00033951 | 0.00036806 | 0.00042248 | 0.2 | 0.08 Output | 0.00025439 | 0.0002867 | 0.00030446 | 0.1 | 0.06
Modify | 0.027845 | 0.028714 | 0.029447 | 0.3 | 6.34 Modify | 0.02728 | 0.028604 | 0.030571 | 0.8 | 6.03
Other | | 0.003484 | | | 0.77 Other | | 0.002697 | | | 0.57
Nlocal: 1000 ave 1027 max 969 min Nlocal: 1000 ave 1027 max 969 min
Histogram: 1 0 0 1 0 0 0 0 1 1 Histogram: 1 0 0 1 0 0 0 0 1 1
@ -83,8 +83,9 @@ Dangerous builds not checked
fix 10 all controller 100 1.0 0.5 0.0 0.0 c_thermo_temp 1.5 tcontrol fix 10 all controller 100 1.0 0.5 0.0 0.0 c_thermo_temp 1.5 tcontrol
# time-average temp for control # time-average temp for control
#fix ave all ave/time 5 20 100 c_thermo_temp #fix ave all ave/time 5 20 100 c_thermo_temp
#fix 10 all controller 100 0.5 0.0 0.0 f_ave 1.5 tcontrol #fix 10 all controller 100 1.0 0.5 0.0 0.0 # f_ave 1.5 tcontrol
# run with controller # run with controller
@ -142,20 +143,20 @@ Step Temp E_pair E_mol TotEng Press
2900 1.4994026 -4.8400966 0 -2.591555 5.3231654 2900 1.4994026 -4.8400966 0 -2.591555 5.3231654
2950 1.5057915 -4.8842358 0 -2.6261131 5.1645778 2950 1.5057915 -4.8842358 0 -2.6261131 5.1645778
3000 1.5038806 -4.8661399 0 -2.610883 5.2228747 3000 1.5038806 -4.8661399 0 -2.610883 5.2228747
Loop time of 2.26012 on 4 procs for 2500 steps with 4000 atoms Loop time of 2.33203 on 4 procs for 2500 steps with 4000 atoms
Performance: 477850.096 tau/day, 1106.134 timesteps/s Performance: 463116.726 tau/day, 1072.029 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads 99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.625 | 1.654 | 1.6952 | 2.2 | 73.18 Pair | 1.6173 | 1.6621 | 1.7135 | 3.2 | 71.27
Neigh | 0.2238 | 0.22532 | 0.22785 | 0.3 | 9.97 Neigh | 0.2201 | 0.22394 | 0.23011 | 0.9 | 9.60
Comm | 0.18091 | 0.22445 | 0.25435 | 6.1 | 9.93 Comm | 0.22619 | 0.29012 | 0.33801 | 8.8 | 12.44
Output | 0.0015404 | 0.0016042 | 0.0017579 | 0.2 | 0.07 Output | 0.001302 | 0.0013426 | 0.0013707 | 0.1 | 0.06
Modify | 0.14057 | 0.14187 | 0.14303 | 0.2 | 6.28 Modify | 0.13805 | 0.14195 | 0.14664 | 0.9 | 6.09
Other | | 0.01285 | | | 0.57 Other | | 0.01257 | | | 0.54
Nlocal: 1000 ave 1014 max 988 min Nlocal: 1000 ave 1014 max 988 min
Histogram: 2 0 0 0 0 0 0 0 1 1 Histogram: 2 0 0 0 0 0 0 0 1 1

209
examples/coreshell/log.5Oct16.coreshell.g++.1 Normal file
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@ -0,0 +1,209 @@
LAMMPS (5 Oct 2016)
# Testsystem for core-shell model compared to Mitchel and Finchham
# Hendrik Heenen, June 2014
# ------------------------ INITIALIZATION ----------------------------
units metal
dimension 3
boundary p p p
atom_style full
# ----------------------- ATOM DEFINITION ----------------------------
fix csinfo all property/atom i_CSID
read_data data.coreshell fix csinfo NULL CS-Info
orthogonal box = (0 0 0) to (24.096 24.096 24.096)
1 by 1 by 1 MPI processor grid
reading atoms ...
432 atoms
scanning bonds ...
1 = max bonds/atom
reading bonds ...
216 bonds
1 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
group cores type 1 2
216 atoms in group cores
group shells type 3 4
216 atoms in group shells
neighbor 2.0 bin
comm_modify vel yes
# ------------------------ FORCE FIELDS ------------------------------
kspace_style ewald 1.0e-6
pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D
pair_coeff * * 0.0 1.000 0.00 0.00 0.00
pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na
pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl
pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
bond_style harmonic
bond_coeff 1 63.014 0.0
bond_coeff 2 25.724 0.0
# ------------------------ Equilibration Run -------------------------------
reset_timestep 0
thermo 50
thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol
compute CSequ all temp/cs cores shells
# output via chunk method
#compute prop all property/atom i_CSID
#compute cs_chunk all chunk/atom c_prop
#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector
thermo_modify temp CSequ
# velocity bias option
velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
Ewald initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
G vector (1/distance) = 0.175257
estimated absolute RMS force accuracy = 1.49563e-05
estimated relative force accuracy = 1.03866e-06
KSpace vectors: actual max1d max3d = 257 5 665
kxmax kymax kzmax = 5 5 5
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 22
ghost atom cutoff = 22
binsize = 11 -> bins = 3 3 3
velocity all scale 1427 temp CSequ
fix thermoberendsen all temp/berendsen 1427 1427 0.4
fix nve all nve
fix_modify thermoberendsen temp CSequ
# 2 fmsec timestep
timestep 0.002
run 500
Ewald initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
G vector (1/distance) = 0.175257
estimated absolute RMS force accuracy = 1.49563e-05
estimated relative force accuracy = 1.03866e-06
KSpace vectors: actual max1d max3d = 257 5 665
kxmax kymax kzmax = 5 5 5
Memory usage per processor = 15.7472 Mbytes
Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
0 -635.44099 -675.09865 39.657659 1427 -20613.612 -675.09865 1.6320365 1018.8211 -1695.5518 0 2.7895988e-14 3.594347e-15 13990.5
50 -634.17327 -666.17818 32.004909 1151.6314 -4030.3308 -667.95621 37.809071 989.23282 -1694.9981 1.7780231 9.7133792 2.1917971 13990.5
100 -631.93508 -661.91226 29.977186 1078.6679 -3172.6296 -664.0672 39.333409 991.36934 -1694.7699 2.1549314 11.091424 2.1704389 13990.5
150 -630.1681 -663.12416 32.956057 1185.8565 142.25543 -665.48036 46.253767 982.97455 -1694.7087 2.3561935 11.467914 2.1652594 13990.5
200 -628.62323 -663.64923 35.025998 1260.3391 -1623.5465 -665.96879 41.661877 986.81675 -1694.4474 2.3195587 10.597709 2.9538263 13990.5
250 -627.31045 -662.01825 34.707801 1248.8894 -1510.5567 -664.50313 42.101716 987.90197 -1694.5068 2.4848735 10.392755 1.6933702 13990.5
300 -626.57622 -660.97494 34.398716 1237.7677 -1638.6653 -663.48087 41.653234 989.53228 -1694.6664 2.5059308 11.204363 2.2809764 13990.5
350 -625.91962 -665.35838 39.438756 1419.1232 -1352.4038 -667.6167 41.582459 985.53381 -1694.733 2.2583269 10.83105 1.8963306 13990.5
400 -625.24851 -660.77642 35.527912 1278.3995 -425.3358 -663.12602 43.890329 987.75201 -1694.7684 2.3495978 11.521967 2.1759207 13990.5
450 -624.67742 -662.88674 38.209317 1374.8844 1108.0844 -665.43207 46.964873 982.35206 -1694.749 2.5453361 11.002418 2.0014401 13990.5
500 -624.30218 -661.97851 37.676336 1355.7061 -999.37887 -664.60374 42.373166 987.59022 -1694.5671 2.6252269 11.153982 2.8270477 13990.5
Loop time of 8.64071 on 1 procs for 500 steps with 432 atoms
Performance: 9.999 ns/day, 2.400 hours/ns, 57.866 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7.824 | 7.824 | 7.824 | 0.0 | 90.55
Bond | 0.0024104 | 0.0024104 | 0.0024104 | 0.0 | 0.03
Kspace | 0.53534 | 0.53534 | 0.53534 | 0.0 | 6.20
Neigh | 0.19522 | 0.19522 | 0.19522 | 0.0 | 2.26
Comm | 0.066091 | 0.066091 | 0.066091 | 0.0 | 0.76
Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00
Modify | 0.011435 | 0.011435 | 0.011435 | 0.0 | 0.13
Other | | 0.005869 | | | 0.07
Nlocal: 432 ave 432 max 432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 9338 ave 9338 max 9338 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 297354 ave 297354 max 297354 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 297354
Ave neighs/atom = 688.319
Ave special neighs/atom = 1
Neighbor list builds = 22
Dangerous builds = 0
unfix thermoberendsen
# ------------------------ Dynamic Run -------------------------------
run 1000
Ewald initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
G vector (1/distance) = 0.175257
estimated absolute RMS force accuracy = 1.49563e-05
estimated relative force accuracy = 1.03866e-06
KSpace vectors: actual max1d max3d = 257 5 665
kxmax kymax kzmax = 5 5 5
Memory usage per processor = 15.7472 Mbytes
Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
500 -624.30218 -661.97851 37.676336 1355.7061 -999.37887 -664.60374 42.373166 987.59022 -1694.5671 2.6252269 11.153982 2.8270477 13990.5
550 -624.30708 -662.13355 37.826467 1361.1083 326.46254 -664.76811 45.306636 984.72863 -1694.8034 2.6345547 10.879989 1.9751675 13990.5
600 -624.30994 -661.8449 37.534969 1350.6193 -984.35215 -664.36139 42.366573 987.8789 -1694.6069 2.516489 10.211098 1.7890339 13990.5
650 -624.30501 -659.20596 34.900952 1255.8396 554.8226 -661.96471 46.567453 986.05088 -1694.583 2.7587454 13.15403 2.1657286 13990.5
700 -624.30907 -661.85064 37.541572 1350.8569 -135.38668 -664.3843 44.382641 985.80654 -1694.5735 2.5336521 10.991882 2.0402026 13990.5
750 -624.30999 -660.52853 36.21854 1303.2503 1196.4145 -663.29701 47.437312 984.08773 -1694.822 2.7684838 11.681986 2.0756933 13990.5
800 -624.30488 -659.87594 35.571053 1279.9518 361.87762 -662.81183 45.49882 986.40712 -1694.7178 2.935891 11.519352 3.7801343 13990.5
850 -624.30607 -663.64735 39.341278 1415.6157 -42.214824 -666.11278 44.277011 984.33678 -1694.7266 2.4654311 11.03941 1.9211474 13990.5
900 -624.30048 -659.04455 34.744072 1250.1946 386.10592 -662.10941 45.864611 986.90301 -1694.877 3.0648637 12.126864 2.467969 13990.5
950 -624.30795 -663.3468 39.038856 1404.7337 289.90291 -665.76693 45.27444 983.7762 -1694.8176 2.420128 11.735744 2.053808 13990.5
1000 -624.303 -659.5513 35.248296 1268.3381 -896.7132 -662.30776 42.985505 989.11655 -1694.4098 2.7564586 11.38686 1.8136876 13990.5
1050 -624.30433 -659.21593 34.911606 1256.223 273.26272 -661.98578 45.834363 986.93885 -1694.759 2.7698415 12.201066 1.9804734 13990.5
1100 -624.3035 -660.37975 36.076254 1298.1305 40.2604 -662.88712 45.266447 986.77782 -1694.9314 2.5073688 11.366839 2.2452799 13990.5
1150 -624.30832 -658.16356 33.855242 1218.2119 905.45817 -660.85689 47.381273 986.61927 -1694.8574 2.6933378 13.157497 2.3062872 13990.5
1200 -624.30971 -665.57285 41.263142 1484.77 -2010.9356 -667.71783 39.858615 987.32002 -1694.8965 2.1449751 9.3563352 1.7115187 13990.5
1250 -624.3069 -662.41936 38.112468 1371.3994 223.85833 -665.01906 45.021425 984.67299 -1694.7135 2.5997021 10.137667 1.8129534 13990.5
1300 -624.3116 -661.73044 37.418835 1346.4405 524.83698 -664.46475 45.716001 983.98856 -1694.1693 2.734311 11.475107 2.5468008 13990.5
1350 -624.30917 -661.34529 37.036121 1332.6693 399.81653 -663.86813 45.373759 985.3362 -1694.5781 2.5228434 10.819603 2.2048214 13990.5
1400 -624.31545 -660.75213 36.43668 1311.0996 193.18853 -663.43944 45.172084 985.90744 -1694.519 2.6873128 10.597955 1.9090871 13990.5
1450 -624.30419 -660.88131 36.577122 1316.1532 530.40423 -663.62017 46.21726 984.89723 -1694.7347 2.7388564 12.015146 2.6454091 13990.5
1500 -624.30236 -660.40336 36.100999 1299.0209 -759.2259 -663.48374 43.382233 987.65506 -1694.521 3.0803837 12.48163 2.2113083 13990.5
Loop time of 17.2383 on 1 procs for 1000 steps with 432 atoms
Performance: 10.024 ns/day, 2.394 hours/ns, 58.011 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 15.619 | 15.619 | 15.619 | 0.0 | 90.61
Bond | 0.0048032 | 0.0048032 | 0.0048032 | 0.0 | 0.03
Kspace | 1.068 | 1.068 | 1.068 | 0.0 | 6.20
Neigh | 0.39623 | 0.39623 | 0.39623 | 0.0 | 2.30
Comm | 0.13052 | 0.13052 | 0.13052 | 0.0 | 0.76
Output | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.00
Modify | 0.0071197 | 0.0071197 | 0.0071197 | 0.0 | 0.04
Other | | 0.01175 | | | 0.07
Nlocal: 432 ave 432 max 432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 9327 ave 9327 max 9327 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 297525 ave 297525 max 297525 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 297525
Ave neighs/atom = 688.715
Ave special neighs/atom = 1
Neighbor list builds = 45
Dangerous builds = 0
Total wall time: 0:00:25

209
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LAMMPS (5 Oct 2016)
# Testsystem for core-shell model compared to Mitchel and Finchham
# Hendrik Heenen, June 2014
# ------------------------ INITIALIZATION ----------------------------
units metal
dimension 3
boundary p p p
atom_style full
# ----------------------- ATOM DEFINITION ----------------------------
fix csinfo all property/atom i_CSID
read_data data.coreshell fix csinfo NULL CS-Info
orthogonal box = (0 0 0) to (24.096 24.096 24.096)
1 by 2 by 2 MPI processor grid
reading atoms ...
432 atoms
scanning bonds ...
1 = max bonds/atom
reading bonds ...
216 bonds
1 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
group cores type 1 2
216 atoms in group cores
group shells type 3 4
216 atoms in group shells
neighbor 2.0 bin
comm_modify vel yes
# ------------------------ FORCE FIELDS ------------------------------
kspace_style ewald 1.0e-6
pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D
pair_coeff * * 0.0 1.000 0.00 0.00 0.00
pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na
pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl
pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
bond_style harmonic
bond_coeff 1 63.014 0.0
bond_coeff 2 25.724 0.0
# ------------------------ Equilibration Run -------------------------------
reset_timestep 0
thermo 50
thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol
compute CSequ all temp/cs cores shells
# output via chunk method
#compute prop all property/atom i_CSID
#compute cs_chunk all chunk/atom c_prop
#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector
thermo_modify temp CSequ
# velocity bias option
velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
Ewald initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
G vector (1/distance) = 0.175257
estimated absolute RMS force accuracy = 1.49563e-05
estimated relative force accuracy = 1.03866e-06
KSpace vectors: actual max1d max3d = 257 5 665
kxmax kymax kzmax = 5 5 5
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 22
ghost atom cutoff = 22
binsize = 11 -> bins = 3 3 3
velocity all scale 1427 temp CSequ
fix thermoberendsen all temp/berendsen 1427 1427 0.4
fix nve all nve
fix_modify thermoberendsen temp CSequ
# 2 fmsec timestep
timestep 0.002
run 500
Ewald initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
G vector (1/distance) = 0.175257
estimated absolute RMS force accuracy = 1.49563e-05
estimated relative force accuracy = 1.03866e-06
KSpace vectors: actual max1d max3d = 257 5 665
kxmax kymax kzmax = 5 5 5
Memory usage per processor = 15.2111 Mbytes
Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
0 -635.44099 -675.09865 39.657659 1427 -20613.612 -675.09865 1.6320365 1018.8211 -1695.5518 0 2.9851021e-14 4.2188475e-15 13990.5
50 -634.17349 -666.17817 32.004686 1151.6234 -4030.346 -667.9562 37.809075 989.23283 -1694.9981 1.7780241 9.7133824 2.1917971 13990.5
100 -631.93518 -661.91229 29.977104 1078.665 -3172.6554 -664.06722 39.333371 991.36935 -1694.7699 2.1549316 11.09144 2.1704351 13990.5
150 -630.16821 -663.12421 32.956001 1185.8545 142.23746 -665.48039 46.253735 982.97455 -1694.7087 2.3561823 11.467862 2.1651502 13990.5
200 -628.62229 -663.64928 35.026994 1260.375 -1623.495 -665.96883 41.661825 986.81676 -1694.4474 2.3195535 10.597709 2.9538127 13990.5
250 -627.31146 -662.01843 34.706969 1248.8595 -1510.677 -664.50329 42.10159 987.90193 -1694.5068 2.4848607 10.392642 1.6933333 13990.5
300 -626.57662 -660.97479 34.398174 1237.7482 -1638.7013 -663.48072 41.653268 989.53239 -1694.6664 2.5059279 11.204558 2.2814875 13990.5
350 -625.91972 -665.3583 39.438581 1419.1169 -1352.428 -667.61665 41.5825 985.53386 -1694.733 2.2583465 10.831573 1.8963653 13990.5
400 -625.24854 -660.77581 35.527271 1278.3764 -424.57407 -663.12561 43.89225 987.75056 -1694.7684 2.3497967 11.523588 2.1775908 13990.5
450 -624.67739 -662.88749 38.210098 1374.9125 1107.8255 -665.43273 46.964166 982.35231 -1694.7492 2.5452345 11.00224 2.0018738 13990.5
500 -624.30227 -661.98003 37.677766 1355.7576 -999.27326 -664.60512 42.373091 987.58943 -1694.5676 2.6250858 11.151835 2.8270448 13990.5
Loop time of 2.40619 on 4 procs for 500 steps with 432 atoms
Performance: 35.907 ns/day, 0.668 hours/ns, 207.797 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.7876 | 1.9016 | 2.0542 | 7.0 | 79.03
Bond | 0.00064754 | 0.0006901 | 0.00074625 | 0.1 | 0.03
Kspace | 0.16854 | 0.31596 | 0.42594 | 16.5 | 13.13
Neigh | 0.051607 | 0.051768 | 0.051931 | 0.1 | 2.15
Comm | 0.11933 | 0.12412 | 0.12769 | 0.9 | 5.16
Output | 0.00039911 | 0.00042087 | 0.00047565 | 0.2 | 0.02
Modify | 0.0059447 | 0.0063215 | 0.0067348 | 0.4 | 0.26
Other | | 0.005341 | | | 0.22
Nlocal: 108 ave 119 max 102 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Nghost: 6516 ave 6545 max 6491 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Neighs: 74337.8 ave 81248 max 69989 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Total # of neighbors = 297351
Ave neighs/atom = 688.312
Ave special neighs/atom = 1
Neighbor list builds = 22
Dangerous builds = 0
unfix thermoberendsen
# ------------------------ Dynamic Run -------------------------------
run 1000
Ewald initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
G vector (1/distance) = 0.175257
estimated absolute RMS force accuracy = 1.49563e-05
estimated relative force accuracy = 1.03866e-06
KSpace vectors: actual max1d max3d = 257 5 665
kxmax kymax kzmax = 5 5 5
Memory usage per processor = 15.213 Mbytes
Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
500 -624.30215 -661.98003 37.677882 1355.7618 -999.26443 -664.60512 42.373091 987.58943 -1694.5676 2.6250858 11.151835 2.8270448 13990.5
550 -624.30702 -662.13315 37.826126 1361.096 330.71041 -664.76759 45.316349 984.7201 -1694.804 2.6344423 10.876902 1.9726348 13990.5
600 -624.31001 -661.82602 37.516015 1349.9373 -978.11503 -664.34272 42.382797 987.88159 -1694.6071 2.5166949 10.21416 1.787289 13990.5
650 -624.30516 -659.19843 34.893268 1255.5631 548.43865 -661.95754 46.556222 986.06829 -1694.582 2.7591048 13.16005 2.1511562 13990.5
700 -624.30926 -661.91108 37.601819 1353.0248 -175.1339 -664.4528 44.284398 985.834 -1694.5712 2.5417263 10.972065 1.9847042 13990.5
750 -624.30955 -660.4096 36.100048 1298.9866 1222.5932 -663.20741 47.511377 984.09471 -1694.8135 2.7978144 11.761903 2.1481489 13990.5
800 -624.30447 -660.30683 36.002357 1295.4714 270.6639 -663.25589 45.210122 986.25515 -1694.7212 2.9490566 11.50988 4.0037749 13990.5
850 -624.30774 -663.65149 39.343757 1415.7049 339.356 -666.13397 45.12874 983.38616 -1694.6489 2.4824719 11.01305 2.1691298 13990.5
900 -624.30311 -658.78647 34.483353 1240.8132 309.88983 -661.8322 45.836842 987.17541 -1694.8445 3.045732 12.635589 1.9594437 13990.5
950 -624.303 -663.59545 39.292454 1413.8588 -649.78872 -665.94289 43.141981 985.63193 -1694.7168 2.347436 11.012602 2.0685819 13990.5
1000 -624.3032 -660.59776 36.294555 1305.9856 -753.87453 -663.22012 42.930848 988.41708 -1694.568 2.6223608 10.526403 1.8887197 13990.5
1050 -624.3023 -660.7017 36.399405 1309.7584 790.88591 -663.6376 46.453299 984.4785 -1694.5694 2.9359001 11.210429 2.1822375 13990.5
1100 -624.30545 -662.76291 38.457457 1383.8132 -853.19698 -665.29416 42.533854 986.84955 -1694.6776 2.5312537 10.517674 2.6445601 13990.5
1150 -624.31539 -663.03811 38.722722 1393.3582 -380.13868 -665.58847 43.476852 985.81618 -1694.8815 2.5503626 10.818389 1.9559813 13990.5
1200 -624.3093 -659.85835 35.549055 1279.1603 44.140107 -662.93041 44.773497 986.67501 -1694.3789 3.0720506 11.310516 2.2601607 13990.5
1250 -624.30277 -663.46462 39.161852 1409.1594 -352.57297 -666.0144 43.477124 984.93408 -1694.4256 2.5497829 10.720231 1.8458373 13990.5
1300 -624.30329 -660.15937 35.85608 1290.2079 -348.83001 -662.73568 43.884677 988.07413 -1694.6945 2.5763161 11.369766 2.2580977 13990.5
1350 -624.30469 -662.72631 38.421619 1382.5236 1338.9038 -665.20399 47.35379 982.28307 -1694.8408 2.4776776 10.587886 1.7677665 13990.5
1400 -624.30499 -662.12513 37.820139 1360.8806 132.00801 -664.73589 44.55252 985.34275 -1694.6312 2.6107622 11.193448 2.1613441 13990.5
1450 -624.30207 -661.42856 37.126485 1335.9209 2069.8075 -664.07373 49.544418 981.20445 -1694.8226 2.6451763 13.011189 3.3987593 13990.5
1500 -624.29727 -656.99924 32.701969 1176.7137 504.56835 -660.08591 46.605885 987.7602 -1694.452 3.0866635 13.271242 3.025272 13990.5
Loop time of 4.96339 on 4 procs for 1000 steps with 432 atoms
Performance: 34.815 ns/day, 0.689 hours/ns, 201.475 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.6491 | 3.8484 | 4.2642 | 12.4 | 77.54
Bond | 0.0013638 | 0.0014506 | 0.0016019 | 0.2 | 0.03
Kspace | 0.3347 | 0.73521 | 0.92903 | 27.3 | 14.81
Neigh | 0.10979 | 0.11008 | 0.11042 | 0.1 | 2.22
Comm | 0.23785 | 0.25289 | 0.2601 | 1.8 | 5.10
Output | 0.0008378 | 0.00088245 | 0.00098872 | 0.2 | 0.02
Modify | 0.0022187 | 0.0024077 | 0.0026662 | 0.3 | 0.05
Other | | 0.01206 | | | 0.24
Nlocal: 108 ave 112 max 102 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 6500.75 ave 6612 max 6392 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 74275 ave 77543 max 69706 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Total # of neighbors = 297100
Ave neighs/atom = 687.731
Ave special neighs/atom = 1
Neighbor list builds = 45
Dangerous builds = 0
Total wall time: 0:00:07

188
examples/coreshell/log.coreshell.6Mar15.linux.1
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LAMMPS (5 Mar 2015)
# Testsystem for core-shell model compared to Mitchel and Finchham
# Hendrik Heenen, June 2014
# ------------------------ INITIALIZATION ----------------------------
units metal
dimension 3
boundary p p p
atom_style full
# ----------------------- ATOM DEFINITION ----------------------------
fix csinfo all property/atom i_CSID
read_data data.coreshell fix csinfo NULL CS-Info
orthogonal box = (0 0 0) to (24.096 24.096 24.096)
1 by 1 by 1 MPI processor grid
reading atoms ...
432 atoms
scanning bonds ...
1 = max bonds/atom
reading bonds ...
216 bonds
1 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
group cores type 1 2
216 atoms in group cores
group shells type 3 4
216 atoms in group shells
neighbor 2.0 bin
comm_modify vel yes
# ------------------------ FORCE FIELDS ------------------------------
kspace_style ewald 1.0e-6
pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D
pair_coeff * * 0.0 1.000 0.00 0.00 0.00
pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na
pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl
pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
bond_style harmonic
bond_coeff 1 63.014 0.0
bond_coeff 2 25.724 0.0
# ------------------------ Equilibration Run -------------------------------
reset_timestep 0
thermo 50
thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol
compute CSequ all temp/cs cores shells
# output via chunk method
#compute prop all property/atom i_CSID
#compute cs_chunk all chunk/atom c_prop
#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector
thermo_modify temp CSequ
# velocity bias option
velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
Ewald initialization ...
G vector (1/distance) = 0.175257
estimated absolute RMS force accuracy = 1.49563e-05
estimated relative force accuracy = 1.03866e-06
KSpace vectors: actual max1d max3d = 257 5 665
kxmax kymax kzmax = 5 5 5
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
master list distance cutoff = 22
velocity all scale 1427 temp CSequ
fix thermoberendsen all temp/berendsen 1427 1427 0.4
fix nve all nve
fix_modify thermoberendsen temp CSequ
# 2 fmsec timestep
timestep 0.002
run 500
Ewald initialization ...
G vector (1/distance) = 0.175257
estimated absolute RMS force accuracy = 1.49563e-05
estimated relative force accuracy = 1.03866e-06
KSpace vectors: actual max1d max3d = 257 5 665
kxmax kymax kzmax = 5 5 5
Memory usage per processor = 6.86279 Mbytes
Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
0 -628.35255 -668.0717 39.719144 1427 -20608.918 -668.0717 1.6320365 1025.8481 -1695.5518 0 3.4602128e-14 4.1910919e-15 13990.5
50 -632.83924 -664.88103 32.041787 1151.1736 -4098.5062 -668.28414 37.966205 988.74855 -1694.9989 3.4031081 25.060198 9.2894103 13990.5
100 -630.51517 -660.52949 30.014321 1078.3323 -3202.2416 -664.01378 39.505874 991.23277 -1694.7524 3.4842892 26.36833 10.674509 13990.5
150 -628.58401 -661.59121 33.007195 1185.8581 106.75378 -665.3449 46.400029 982.93422 -1694.6791 3.7536882 27.270427 10.826035 13990.5
200 -627.39592 -662.45902 35.063102 1259.7212 -1672.1319 -665.61583 41.658839 987.14579 -1694.4205 3.1568106 23.525213 6.58382 13990.5
250 -625.74143 -660.30023 34.558805 1241.6032 -1596.9927 -664.13159 42.148927 988.19127 -1694.4718 3.8313604 27.156726 8.5397995 13990.5
300 -625.07332 -659.68738 34.614061 1243.5884 -1525.4995 -663.38119 42.077062 989.22231 -1694.6806 3.6938081 26.233327 9.2896507 13990.5
350 -623.86869 -663.20518 39.336492 1413.2524 -1932.3573 -667.15923 40.519069 986.96395 -1694.6422 3.9540529 30.551213 14.69189 13990.5
400 -623.55169 -660.39199 36.840301 1323.5711 -1747.3638 -664.07907 41.004982 989.66515 -1694.7492 3.6870716 27.463501 11.288658 13990.5
450 -623.03498 -658.41209 35.377106 1271.0025 1243.4895 -662.14754 48.097573 984.42115 -1694.6663 3.735455 24.531264 6.5614635 13990.5
500 -622.34231 -660.50992 38.167608 1371.2576 -1301.9479 -664.26607 41.813817 988.57955 -1694.6594 3.7561473 23.595051 5.844275 13990.5
Loop time of 8.51483 on 1 procs for 500 steps with 432 atoms
Pair time (%) = 7.73226 (90.8093)
Bond time (%) = 0.00232315 (0.0272836)
Kspce time (%) = 0.518208 (6.08594)
Neigh time (%) = 0.17925 (2.10514)
Comm time (%) = 0.0653358 (0.767317)
Outpt time (%) = 0.000309229 (0.00363165)
Other time (%) = 0.0171449 (0.201354)
Nlocal: 432 ave 432 max 432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 9307 ave 9307 max 9307 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 297357 ave 297357 max 297357 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 297357
Ave neighs/atom = 688.326
Ave special neighs/atom = 1
Neighbor list builds = 21
Dangerous builds = 0
unfix thermoberendsen
# ------------------------ Dynamic Run -------------------------------
run 1000
Ewald initialization ...
G vector (1/distance) = 0.175257
estimated absolute RMS force accuracy = 1.49563e-05
estimated relative force accuracy = 1.03866e-06
KSpace vectors: actual max1d max3d = 257 5 665
kxmax kymax kzmax = 5 5 5
Memory usage per processor = 6.86279 Mbytes
Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
500 -622.34231 -660.50992 38.167608 1371.2576 -1301.9479 -664.26607 41.813817 988.57955 -1694.6594 3.7561473 23.595051 5.844275 13990.5
550 -622.53283 -661.59223 39.059403 1403.2973 -385.2836 -664.93615 43.738024 985.8195 -1694.4937 3.3439143 21.675844 3.5834691 13990.5
600 -622.20391 -659.47921 37.275306 1339.1996 473.13042 -663.45898 46.093667 985.15793 -1694.7106 3.9797724 25.783443 9.4059533 13990.5
650 -622.3473 -660.85461 38.507306 1383.462 -1021.6262 -664.41457 42.581674 987.48335 -1694.4796 3.5599548 24.069859 6.9189396 13990.5
700 -621.9195 -660.92044 39.000937 1401.1968 71.427836 -664.81486 44.86887 985.26444 -1694.9482 3.894424 28.397753 9.3904596 13990.5
750 -622.28852 -658.93918 36.650662 1316.7579 -1249.2306 -662.31101 41.915549 990.48822 -1694.7148 3.3718339 24.259772 4.9454879 13990.5
800 -622.31982 -657.72021 35.400389 1271.839 254.0237 -661.60518 45.506498 987.48185 -1694.5935 3.8849638 24.386892 7.4962982 13990.5
850 -622.31623 -661.4936 39.177375 1407.5357 37.74414 -665.02673 44.380924 985.14989 -1694.5575 3.5331239 23.316952 5.5622744 13990.5
900 -621.83183 -660.10965 38.277816 1375.2171 1738.9676 -664.10328 48.428909 981.86752 -1694.3997 3.9936342 28.519154 11.384782 13990.5
950 -622.03652 -659.97862 37.942096 1363.1555 -49.888312 -663.91816 44.582637 986.15057 -1694.6514 3.9395363 27.011672 8.4915326 13990.5
1000 -621.71637 -660.69133 38.97496 1400.2635 -46.518055 -665.12412 44.669238 984.85534 -1694.6487 4.432789 29.799247 9.5235093 13990.5
1050 -621.90579 -658.42698 36.521187 1312.1062 27.913475 -662.80273 44.953547 986.65365 -1694.4099 4.3757505 28.035827 8.4898226 13990.5
1100 -621.92929 -661.57742 39.648126 1424.4485 820.11499 -665.35048 46.491843 982.84734 -1694.6897 3.7730563 27.803982 8.4955015 13990.5
1150 -622.36518 -659.3383 36.973112 1328.3426 -799.63876 -662.87451 43.109263 988.96432 -1694.9481 3.5362185 23.473216 4.2340288 13990.5
1200 -621.80278 -659.38996 37.587182 1350.4045 173.56518 -663.76385 45.4017 985.49478 -1694.6603 4.3738897 29.25765 11.540749 13990.5
1250 -621.89233 -658.13657 36.244239 1302.1562 -194.31216 -662.25387 44.600608 987.50208 -1694.3566 4.1173041 27.781148 11.737589 13990.5
1300 -622.01575 -659.4502 37.43445 1344.9172 419.91066 -663.67863 46.041458 984.96293 -1694.683 4.2284307 27.725967 9.666138 13990.5
1350 -621.64918 -658.52586 36.876681 1324.8781 -1542.8395 -662.92795 41.627963 989.87571 -1694.4316 4.4020823 30.153096 11.999079 13990.5
1400 -621.65713 -657.77765 36.120515 1297.7112 -2133.9795 -662.63382 40.620287 991.32101 -1694.5751 4.8561686 30.546416 11.476013 13990.5
1450 -621.92858 -659.45137 37.522795 1348.0912 217.78723 -663.34796 45.334127 985.96702 -1694.6491 3.8965883 27.625033 7.3805255 13990.5
1500 -621.9432 -657.57884 35.635634 1280.2907 632.02267 -661.89128 46.527064 986.00347 -1694.4218 4.3124408 28.010625 8.740067 13990.5
Loop time of 17.041 on 1 procs for 1000 steps with 432 atoms
Pair time (%) = 15.4577 (90.7085)
Bond time (%) = 0.00465488 (0.0273157)
Kspce time (%) = 1.03763 (6.08902)
Neigh time (%) = 0.390329 (2.29052)
Comm time (%) = 0.131336 (0.770706)
Outpt time (%) = 0.000611782 (0.00359005)
Other time (%) = 0.0188062 (0.110358)
Nlocal: 432 ave 432 max 432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 9406 ave 9406 max 9406 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 297120 ave 297120 max 297120 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 297120
Ave neighs/atom = 687.778
Ave special neighs/atom = 1
Neighbor list builds = 46
Dangerous builds = 0

188
examples/coreshell/log.coreshell.6Mar15.linux.4
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@ -1,188 +0,0 @@
LAMMPS (5 Mar 2015)
# Testsystem for core-shell model compared to Mitchel and Finchham
# Hendrik Heenen, June 2014
# ------------------------ INITIALIZATION ----------------------------
units metal
dimension 3
boundary p p p
atom_style full
# ----------------------- ATOM DEFINITION ----------------------------
fix csinfo all property/atom i_CSID
read_data data.coreshell fix csinfo NULL CS-Info
orthogonal box = (0 0 0) to (24.096 24.096 24.096)
1 by 2 by 2 MPI processor grid
reading atoms ...
432 atoms
scanning bonds ...
1 = max bonds/atom
reading bonds ...
216 bonds
1 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
group cores type 1 2
216 atoms in group cores
group shells type 3 4
216 atoms in group shells
neighbor 2.0 bin
comm_modify vel yes
# ------------------------ FORCE FIELDS ------------------------------
kspace_style ewald 1.0e-6
pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D
pair_coeff * * 0.0 1.000 0.00 0.00 0.00
pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na
pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl
pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
bond_style harmonic
bond_coeff 1 63.014 0.0
bond_coeff 2 25.724 0.0
# ------------------------ Equilibration Run -------------------------------
reset_timestep 0
thermo 50
thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol
compute CSequ all temp/cs cores shells
# output via chunk method
#compute prop all property/atom i_CSID
#compute cs_chunk all chunk/atom c_prop
#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector
thermo_modify temp CSequ
# velocity bias option
velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
Ewald initialization ...
G vector (1/distance) = 0.175257
estimated absolute RMS force accuracy = 1.49563e-05
estimated relative force accuracy = 1.03866e-06
KSpace vectors: actual max1d max3d = 257 5 665
kxmax kymax kzmax = 5 5 5
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
master list distance cutoff = 22
velocity all scale 1427 temp CSequ
fix thermoberendsen all temp/berendsen 1427 1427 0.4
fix nve all nve
fix_modify thermoberendsen temp CSequ
# 2 fmsec timestep
timestep 0.002
run 500
Ewald initialization ...
G vector (1/distance) = 0.175257
estimated absolute RMS force accuracy = 1.49563e-05
estimated relative force accuracy = 1.03866e-06
KSpace vectors: actual max1d max3d = 257 5 665
kxmax kymax kzmax = 5 5 5
Memory usage per processor = 6.15182 Mbytes
Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
0 -628.35255 -668.0717 39.719144 1427 -20608.918 -668.0717 1.6320365 1025.8481 -1695.5518 0 3.6635741e-14 5.3290705e-15 13990.5
50 -632.86102 -664.881 32.019982 1150.3902 -4100.2367 -668.28423 37.966091 988.74858 -1694.9989 3.403224 25.060809 9.2893842 13990.5
100 -630.51552 -660.52959 30.014075 1078.3235 -3202.4205 -664.01411 39.505563 991.23276 -1694.7524 3.4845198 26.369799 10.674421 13990.5
150 -628.58443 -661.59141 33.006978 1185.8503 106.65351 -665.34508 46.399848 982.93423 -1694.6792 3.7536698 27.270648 10.826129 13990.5
200 -627.39641 -662.45927 35.062861 1259.7125 -1672.2627 -665.61606 41.658596 987.1458 -1694.4205 3.1567877 23.525464 6.5838195 13990.5
250 -625.74093 -660.30053 34.559597 1241.6316 -1597.1305 -664.13208 42.148526 988.19121 -1694.4718 3.831555 27.157597 8.5399516 13990.5
300 -625.07349 -659.68703 34.613535 1243.5695 -1525.6663 -663.38085 42.076798 989.22292 -1694.6806 3.6938245 26.233967 9.2898941 13990.5
350 -623.86899 -663.20625 39.337263 1413.2801 -1933.067 -667.16008 40.51735 986.96485 -1694.6423 3.9538285 30.550701 14.691984 13990.5
400 -623.55154 -660.39034 36.838804 1323.5173 -1746.896 -664.07771 41.006288 989.66515 -1694.7492 3.687369 27.463762 11.289238 13990.5
450 -623.03522 -658.41494 35.37972 1271.0964 1245.1415 -662.15059 48.1009 984.41515 -1694.6666 3.7356529 24.533936 6.5615795 13990.5
500 -622.34349 -660.51826 38.174772 1371.515 -1306.7035 -664.27406 41.802611 988.58329 -1694.66 3.7557939 23.595131 5.801075 13990.5
Loop time of 2.53127 on 4 procs for 500 steps with 432 atoms
Pair time (%) = 1.94114 (76.6863)
Bond time (%) = 0.000725508 (0.0286618)
Kspce time (%) = 0.353945 (13.9829)
Neigh time (%) = 0.0488738 (1.9308)
Comm time (%) = 0.17332 (6.84714)
Outpt time (%) = 0.000516713 (0.0204132)
Other time (%) = 0.012753 (0.503818)
Nlocal: 108 ave 132 max 90 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Nghost: 6500 ave 6530 max 6448 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 74339.8 ave 91261 max 61188 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Total # of neighbors = 297359
Ave neighs/atom = 688.331
Ave special neighs/atom = 1
Neighbor list builds = 21
Dangerous builds = 0
unfix thermoberendsen
# ------------------------ Dynamic Run -------------------------------
run 1000
Ewald initialization ...
G vector (1/distance) = 0.175257
estimated absolute RMS force accuracy = 1.49563e-05
estimated relative force accuracy = 1.03866e-06
KSpace vectors: actual max1d max3d = 257 5 665
kxmax kymax kzmax = 5 5 5
Memory usage per processor = 6.15373 Mbytes
Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
500 -622.34349 -660.51826 38.174772 1371.515 -1306.7035 -664.27406 41.802611 988.58329 -1694.66 3.7557939 23.595131 5.801075 13990.5
550 -622.53431 -661.60445 39.070141 1403.6831 -388.25413 -664.94784 43.727803 985.81836 -1694.494 3.3433892 21.667306 3.5808033 13990.5
600 -622.20561 -659.56223 37.356624 1342.1211 428.9464 -663.53655 45.982645 985.19136 -1694.7106 3.974322 25.725869 9.3871295 13990.5
650 -622.35823 -660.82051 38.462275 1381.8442 -1009.0888 -664.38771 42.618521 987.47881 -1694.485 3.5671985 24.149905 7.00428 13990.5
700 -621.97407 -660.92034 38.946267 1399.2327 142.95891 -664.75916 45.033131 985.16618 -1694.9585 3.8388194 27.934663 8.7392159 13990.5
750 -622.29209 -658.81919 36.527095 1312.3185 -952.526 -662.17886 42.618062 989.9262 -1694.7231 3.3596669 24.324239 4.9087128 13990.5
800 -622.33521 -658.14785 35.812637 1286.6499 135.34005 -661.96381 45.178323 987.39314 -1694.5353 3.815955 24.107767 7.0978979 13990.5
850 -622.37957 -660.474 38.094424 1368.6283 857.3439 -663.9925 46.509627 984.19258 -1694.6947 3.5185004 23.581763 5.0835354 13990.5
900 -622.29844 -660.66771 38.369271 1378.5028 2861.462 -664.35013 50.97682 979.13332 -1694.4603 3.6824207 24.493416 6.3661215 13990.5
950 -622.35097 -659.43438 37.083412 1332.3054 705.55718 -663.24413 46.294781 984.74433 -1694.2832 3.8097517 24.11493 4.1360943 13990.5
1000 -622.08622 -658.28773 36.201516 1300.6213 421.181 -662.27058 45.865645 986.51483 -1694.6511 3.98285 26.774991 7.4172909 13990.5
1050 -622.10558 -657.21399 35.108408 1261.3489 -464.31761 -661.46995 44.291275 988.69737 -1694.4586 4.2559609 25.983762 5.4926993 13990.5
1100 -622.29369 -658.21246 35.918767 1290.4629 123.81951 -662.20344 45.651482 986.92119 -1694.7761 3.990985 25.85199 5.2327524 13990.5
1150 -621.98418 -658.28218 36.297998 1304.0876 546.02432 -662.38868 46.194374 985.7826 -1694.3657 4.1065008 27.128736 6.901853 13990.5
1200 -621.76032 -658.36996 36.60964 1315.2841 198.92215 -662.79546 45.536182 986.45023 -1694.7819 4.4255014 30.59935 9.4790152 13990.5
1250 -621.77583 -657.79539 36.019569 1294.0844 521.16569 -662.12132 46.16971 986.26128 -1694.5523 4.3259289 29.294668 9.6073346 13990.5
1300 -622.0461 -659.54559 37.499494 1347.2541 -854.68333 -663.33538 42.882224 988.27569 -1694.4933 3.7897892 26.707354 8.861147 13990.5
1350 -621.7984 -657.10932 35.310914 1268.6244 -1010.1044 -661.35487 42.90716 990.41696 -1694.679 4.2455538 29.623565 10.702495 13990.5
1400 -622.2597 -660.89426 38.634556 1388.0337 2292.235 -664.36487 49.907981 980.3269 -1694.5997 3.4706065 25.34727 6.8458703 13990.5
1450 -622.36952 -660.43856 38.069033 1367.716 199.44207 -664.44407 45.483438 984.89046 -1694.818 4.0055092 24.149259 3.9431126 13990.5
1500 -621.84913 -659.73606 37.886922 1361.1733 -1274.5089 -663.96475 42.049386 988.31676 -1694.3309 4.2286938 28.927291 10.527466 13990.5
Loop time of 5.06693 on 4 procs for 1000 steps with 432 atoms
Pair time (%) = 3.90916 (77.1504)
Bond time (%) = 0.00148368 (0.0292816)
Kspce time (%) = 0.657798 (12.9822)
Neigh time (%) = 0.108943 (2.15008)
Comm time (%) = 0.373417 (7.36968)
Outpt time (%) = 0.00109911 (0.0216918)
Other time (%) = 0.0150309 (0.296647)
Nlocal: 108 ave 113 max 100 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 6461 ave 6519 max 6372 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 74316.8 ave 77778 max 69869 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Total # of neighbors = 297267
Ave neighs/atom = 688.118
Ave special neighs/atom = 1
Neighbor list builds = 46
Dangerous builds = 0

22
examples/crack/log.15Feb16.crack.g++.1 → examples/crack/log.5Oct16.crack.g++.1
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@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2d LJ crack simulation # 2d LJ crack simulation
dimension 2 dimension 2
@ -76,7 +76,7 @@ fix 2 boundary setforce NULL 0.0 0.0
timestep 0.003 timestep 0.003
thermo 200 thermo 200
thermo_modify temp new thermo_modify temp new
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
neigh_modify exclude type 2 3 neigh_modify exclude type 2 3
@ -124,20 +124,20 @@ Step Temp E_pair E_mol TotEng Press Volume
4600 0.086766447 -3.0437627 0 -2.9634443 -1.0208785 9361.9925 4600 0.086766447 -3.0437627 0 -2.9634443 -1.0208785 9361.9925
4800 0.088195149 -3.0328502 0 -2.9512093 -1.0272063 9395.6122 4800 0.088195149 -3.0328502 0 -2.9512093 -1.0272063 9395.6122
5000 0.089415266 -3.0228825 0 -2.9401122 -1.0215336 9436.1637 5000 0.089415266 -3.0228825 0 -2.9401122 -1.0215336 9436.1637
Loop time of 7.03796 on 1 procs for 5000 steps with 8141 atoms Loop time of 6.89346 on 1 procs for 5000 steps with 8141 atoms
Performance: 184144.324 tau/day, 710.433 timesteps/s Performance: 188004.255 tau/day, 725.325 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 5.9472 | 5.9472 | 5.9472 | 0.0 | 84.50 Pair | 5.8036 | 5.8036 | 5.8036 | 0.0 | 84.19
Neigh | 0.36178 | 0.36178 | 0.36178 | 0.0 | 5.14 Neigh | 0.37434 | 0.37434 | 0.37434 | 0.0 | 5.43
Comm | 0.0042093 | 0.0042093 | 0.0042093 | 0.0 | 0.06 Comm | 0.004128 | 0.004128 | 0.004128 | 0.0 | 0.06
Output | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.01 Output | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.01
Modify | 0.55 | 0.55 | 0.55 | 0.0 | 7.81 Modify | 0.53619 | 0.53619 | 0.53619 | 0.0 | 7.78
Other | | 0.1739 | | | 2.47 Other | | 0.1744 | | | 2.53
Nlocal: 8141 ave 8141 max 8141 min Nlocal: 8141 ave 8141 max 8141 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -150,4 +150,4 @@ Total # of neighbors = 71389
Ave neighs/atom = 8.76907 Ave neighs/atom = 8.76907
Neighbor list builds = 100 Neighbor list builds = 100
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:07 Total wall time: 0:00:06

20
examples/crack/log.15Feb16.crack.g++.4 → examples/crack/log.5Oct16.crack.g++.4
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@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2d LJ crack simulation # 2d LJ crack simulation
dimension 2 dimension 2
@ -76,7 +76,7 @@ fix 2 boundary setforce NULL 0.0 0.0
timestep 0.003 timestep 0.003
thermo 200 thermo 200
thermo_modify temp new thermo_modify temp new
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
neigh_modify exclude type 2 3 neigh_modify exclude type 2 3
@ -124,20 +124,20 @@ Step Temp E_pair E_mol TotEng Press Volume
4600 0.088763719 -3.0446018 0 -2.9624346 -1.027693 9391.6949 4600 0.088763719 -3.0446018 0 -2.9624346 -1.027693 9391.6949
4800 0.089467982 -3.0337452 0 -2.950926 -1.0232092 9427.4155 4800 0.089467982 -3.0337452 0 -2.950926 -1.0232092 9427.4155
5000 0.089910902 -3.0237571 0 -2.9405279 -1.0174796 9452.031 5000 0.089910902 -3.0237571 0 -2.9405279 -1.0174796 9452.031
Loop time of 1.91894 on 4 procs for 5000 steps with 8141 atoms Loop time of 1.97398 on 4 procs for 5000 steps with 8141 atoms
Performance: 675373.090 tau/day, 2605.606 timesteps/s Performance: 656540.037 tau/day, 2532.948 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads 99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.4786 | 1.5057 | 1.5343 | 2.0 | 78.47 Pair | 1.4909 | 1.5203 | 1.5671 | 2.3 | 77.02
Neigh | 0.094529 | 0.099406 | 0.1061 | 1.4 | 5.18 Neigh | 0.10125 | 0.10271 | 0.10657 | 0.7 | 5.20
Comm | 0.071501 | 0.10352 | 0.13214 | 8.6 | 5.39 Comm | 0.076516 | 0.13066 | 0.15771 | 8.8 | 6.62
Output | 0.00072479 | 0.00076115 | 0.00084186 | 0.2 | 0.04 Output | 0.00077796 | 0.00082064 | 0.00091672 | 0.2 | 0.04
Modify | 0.13936 | 0.14058 | 0.14196 | 0.2 | 7.33 Modify | 0.13725 | 0.14082 | 0.14325 | 0.6 | 7.13
Other | | 0.06895 | | | 3.59 Other | | 0.07865 | | | 3.98
Nlocal: 2035.25 ave 2064 max 2015 min Nlocal: 2035.25 ave 2064 max 2015 min
Histogram: 1 1 0 0 0 1 0 0 0 1 Histogram: 1 1 0 0 0 1 0 0 0 1

20
examples/deposit/log.15Feb16.deposit.atom.g++.1 → examples/deposit/log.5Oct16.deposit.atom.g++.1
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@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# sample surface deposition script for atoms # sample surface deposition script for atoms
units lj units lj
@ -43,7 +43,7 @@ fix 5 addatoms wall/reflect zhi EDGE
thermo_style custom step atoms temp epair etotal press thermo_style custom step atoms temp epair etotal press
thermo 100 thermo 100
thermo_modify temp add thermo_modify temp add
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 50 dump.deposit.atom #dump 1 all atom 50 dump.deposit.atom
@ -164,20 +164,20 @@ Step Atoms Temp E_pair TotEng Press
9800 448 0.97167962 -5.185173 -4.8663406 -0.56989109 9800 448 0.97167962 -5.185173 -4.8663406 -0.56989109
9900 449 1.0038671 -5.1540302 -4.8220162 -0.56356384 9900 449 1.0038671 -5.1540302 -4.8220162 -0.56356384
10000 450 0.95642062 -5.2046982 -4.8858913 -0.70500643 10000 450 0.95642062 -5.2046982 -4.8858913 -0.70500643
Loop time of 5.66464 on 1 procs for 10000 steps with 450 atoms Loop time of 5.63963 on 1 procs for 10000 steps with 450 atoms
Performance: 762626.084 tau/day, 1765.338 timesteps/s Performance: 766007.688 tau/day, 1773.166 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 3.2197 | 3.2197 | 3.2197 | 0.0 | 56.84 Pair | 3.1973 | 3.1973 | 3.1973 | 0.0 | 56.69
Neigh | 2.1683 | 2.1683 | 2.1683 | 0.0 | 38.28 Neigh | 2.1646 | 2.1646 | 2.1646 | 0.0 | 38.38
Comm | 0.11987 | 0.11987 | 0.11987 | 0.0 | 2.12 Comm | 0.11922 | 0.11922 | 0.11922 | 0.0 | 2.11
Output | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.02 Output | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.01
Modify | 0.11944 | 0.11944 | 0.11944 | 0.0 | 2.11 Modify | 0.11702 | 0.11702 | 0.11702 | 0.0 | 2.07
Other | | 0.03653 | | | 0.64 Other | | 0.04063 | | | 0.72
Nlocal: 450 ave 450 max 450 min Nlocal: 450 ave 450 max 450 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

22
examples/deposit/log.15Feb16.deposit.atom.g++.4 → examples/deposit/log.5Oct16.deposit.atom.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# sample surface deposition script for atoms # sample surface deposition script for atoms
units lj units lj
@ -43,7 +43,7 @@ fix 5 addatoms wall/reflect zhi EDGE
thermo_style custom step atoms temp epair etotal press thermo_style custom step atoms temp epair etotal press
thermo 100 thermo 100
thermo_modify temp add thermo_modify temp add
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 50 dump.deposit.atom #dump 1 all atom 50 dump.deposit.atom
@ -164,20 +164,20 @@ Step Atoms Temp E_pair TotEng Press
9800 448 1.187781 -5.1672598 -4.7775192 -0.55482592 9800 448 1.187781 -5.1672598 -4.7775192 -0.55482592
9900 449 0.99538785 -5.1593424 -4.8301329 -0.5886329 9900 449 0.99538785 -5.1593424 -4.8301329 -0.5886329
10000 450 0.95030539 -5.1408028 -4.8240344 -0.4992403 10000 450 0.95030539 -5.1408028 -4.8240344 -0.4992403
Loop time of 4.67299 on 4 procs for 10000 steps with 450 atoms Loop time of 4.38653 on 4 procs for 10000 steps with 450 atoms
Performance: 924461.293 tau/day, 2139.957 timesteps/s Performance: 984832.436 tau/day, 2279.705 timesteps/s
98.4% CPU use with 4 MPI tasks x no OpenMP threads 98.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0024376 | 0.84903 | 2.165 | 97.5 | 18.17 Pair | 0.0022979 | 0.81396 | 2.0831 | 95.7 | 18.56
Neigh | 0.0053134 | 0.57645 | 1.783 | 95.1 | 12.34 Neigh | 0.0083807 | 0.57856 | 1.7676 | 93.7 | 13.19
Comm | 0.54729 | 2.3753 | 4.0958 | 83.6 | 50.83 Comm | 0.3792 | 2.1868 | 3.8575 | 85.0 | 49.85
Output | 0.0022168 | 0.00986 | 0.028065 | 10.7 | 0.21 Output | 0.001919 | 0.008881 | 0.025856 | 10.5 | 0.20
Modify | 0.0059755 | 0.037876 | 0.085638 | 16.4 | 0.81 Modify | 0.0053477 | 0.035994 | 0.08146 | 16.2 | 0.82
Other | | 0.8245 | | | 17.64 Other | | 0.7623 | | | 17.38
Nlocal: 112.5 ave 250 max 9 min Nlocal: 112.5 ave 250 max 9 min
Histogram: 2 0 0 0 0 0 1 0 0 1 Histogram: 2 0 0 0 0 0 1 0 0 1

22
examples/deposit/log.15Feb16.deposit.molecule.g++.1 → examples/deposit/log.5Oct16.deposit.molecule.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# sample surface deposition script for molecules # sample surface deposition script for molecules
units lj units lj
@ -53,7 +53,7 @@ fix 5 addatoms wall/reflect zhi EDGE
thermo_style custom step atoms temp epair etotal press thermo_style custom step atoms temp epair etotal press
thermo 100 thermo 100
thermo_modify temp add lost/bond ignore lost warn thermo_modify temp add lost/bond ignore lost warn
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 50 dump.deposit.atom #dump 1 all atom 50 dump.deposit.atom
@ -174,21 +174,21 @@ Step Atoms Temp E_pair TotEng Press
9800 546 0.26835398 -7.2214231 -6.8757262 -0.86029096 9800 546 0.26835398 -7.2214231 -6.8757262 -0.86029096
9900 548 0.31676744 -7.264604 -6.884266 -0.74053962 9900 548 0.31676744 -7.264604 -6.884266 -0.74053962
10000 550 0.31368419 -7.2759575 -6.8979611 -0.76153366 10000 550 0.31368419 -7.2759575 -6.8979611 -0.76153366
Loop time of 6.58981 on 1 procs for 10000 steps with 550 atoms Loop time of 6.51779 on 1 procs for 10000 steps with 550 atoms
Performance: 655557.606 tau/day, 1517.494 timesteps/s Performance: 662801.655 tau/day, 1534.263 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 4.1313 | 4.1313 | 4.1313 | 0.0 | 62.69 Pair | 4.0744 | 4.0744 | 4.0744 | 0.0 | 62.51
Bond | 0.01234 | 0.01234 | 0.01234 | 0.0 | 0.19 Bond | 0.01209 | 0.01209 | 0.01209 | 0.0 | 0.19
Neigh | 2.1423 | 2.1423 | 2.1423 | 0.0 | 32.51 Neigh | 2.1316 | 2.1316 | 2.1316 | 0.0 | 32.70
Comm | 0.13504 | 0.13504 | 0.13504 | 0.0 | 2.05 Comm | 0.13266 | 0.13266 | 0.13266 | 0.0 | 2.04
Output | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.02 Output | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.01
Modify | 0.12665 | 0.12665 | 0.12665 | 0.0 | 1.92 Modify | 0.12403 | 0.12403 | 0.12403 | 0.0 | 1.90
Other | | 0.0411 | | | 0.62 Other | | 0.04216 | | | 0.65
Nlocal: 550 ave 550 max 550 min Nlocal: 550 ave 550 max 550 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

24
examples/deposit/log.15Feb16.deposit.molecule.g++.4 → examples/deposit/log.5Oct16.deposit.molecule.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# sample surface deposition script for molecules # sample surface deposition script for molecules
units lj units lj
@ -53,7 +53,7 @@ fix 5 addatoms wall/reflect zhi EDGE
thermo_style custom step atoms temp epair etotal press thermo_style custom step atoms temp epair etotal press
thermo 100 thermo 100
thermo_modify temp add lost/bond ignore lost warn thermo_modify temp add lost/bond ignore lost warn
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 50 dump.deposit.atom #dump 1 all atom 50 dump.deposit.atom
@ -174,21 +174,21 @@ Step Atoms Temp E_pair TotEng Press
9800 546 0.28129876 -7.3140275 -6.9098746 -0.82726219 9800 546 0.28129876 -7.3140275 -6.9098746 -0.82726219
9900 548 0.28891495 -7.3235633 -6.9092268 -0.88128702 9900 548 0.28891495 -7.3235633 -6.9092268 -0.88128702
10000 550 0.29861445 -7.3507915 -6.9161229 -0.73192335 10000 550 0.29861445 -7.3507915 -6.9161229 -0.73192335
Loop time of 5.52188 on 4 procs for 10000 steps with 550 atoms Loop time of 5.59197 on 4 procs for 10000 steps with 550 atoms
Performance: 782342.427 tau/day, 1810.978 timesteps/s Performance: 772536.289 tau/day, 1788.278 timesteps/s
98.3% CPU use with 4 MPI tasks x no OpenMP threads 98.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0013716 | 1.0723 | 3.0973 | 122.1 | 19.42 Pair | 0.0012441 | 1.0454 | 2.9987 | 119.8 | 18.70
Bond | 0.0012324 | 0.0039356 | 0.010944 | 6.5 | 0.07 Bond | 0.0012348 | 0.0039268 | 0.010973 | 6.5 | 0.07
Neigh | 0.0033538 | 0.5728 | 1.8205 | 98.1 | 10.37 Neigh | 0.0049584 | 0.57381 | 1.8059 | 96.8 | 10.26
Comm | 0.44758 | 2.8002 | 5.0381 | 103.8 | 50.71 Comm | 0.62167 | 2.892 | 5.0562 | 98.9 | 51.72
Output | 0.0021229 | 0.01519 | 0.050854 | 16.7 | 0.28 Output | 0.0021472 | 0.014835 | 0.048822 | 16.2 | 0.27
Modify | 0.0069635 | 0.039662 | 0.076857 | 15.8 | 0.72 Modify | 0.0069871 | 0.038206 | 0.074167 | 15.4 | 0.68
Other | | 1.018 | | | 18.43 Other | | 1.024 | | | 18.31
Nlocal: 137.5 ave 299 max 2 min Nlocal: 137.5 ave 299 max 2 min
Histogram: 2 0 0 0 0 0 0 1 0 1 Histogram: 2 0 0 0 0 0 0 1 0 1

22
examples/deposit/log.15Feb16.deposit.molecule.shake.g++.1 → examples/deposit/log.5Oct16.deposit.molecule.shake.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# sample surface deposition script for molecules # sample surface deposition script for molecules
units lj units lj
@ -58,7 +58,7 @@ fix 6 all shake 0.0001 20 1000 b 1 mol dimer
thermo_style custom step atoms temp epair etotal press thermo_style custom step atoms temp epair etotal press
thermo 100 thermo 100
thermo_modify temp add lost/bond ignore lost warn thermo_modify temp add lost/bond ignore lost warn
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 50 dump.deposit.atom #dump 1 all atom 50 dump.deposit.atom
@ -200,21 +200,21 @@ SHAKE stats (type/ave/delta) on step 9000
SHAKE stats (type/ave/delta) on step 10000 SHAKE stats (type/ave/delta) on step 10000
1 1 2.44249e-15 1 1 2.44249e-15
10000 550 0.31059632 -6.7463923 -6.6052122 -0.75225652 10000 550 0.31059632 -6.7463923 -6.6052122 -0.75225652
Loop time of 6.33784 on 1 procs for 10000 steps with 550 atoms Loop time of 6.31791 on 1 procs for 10000 steps with 550 atoms
Performance: 681620.330 tau/day, 1577.825 timesteps/s Performance: 683770.197 tau/day, 1582.801 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 3.9751 | 3.9751 | 3.9751 | 0.0 | 62.72 Pair | 3.9451 | 3.9451 | 3.9451 | 0.0 | 62.44
Bond | 0.012007 | 0.012007 | 0.012007 | 0.0 | 0.19 Bond | 0.012146 | 0.012146 | 0.012146 | 0.0 | 0.19
Neigh | 2.0003 | 2.0003 | 2.0003 | 0.0 | 31.56 Neigh | 2.0103 | 2.0103 | 2.0103 | 0.0 | 31.82
Comm | 0.13159 | 0.13159 | 0.13159 | 0.0 | 2.08 Comm | 0.13071 | 0.13071 | 0.13071 | 0.0 | 2.07
Output | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.02 Output | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.01
Modify | 0.17719 | 0.17719 | 0.17719 | 0.0 | 2.80 Modify | 0.1759 | 0.1759 | 0.1759 | 0.0 | 2.78
Other | | 0.04064 | | | 0.64 Other | | 0.04281 | | | 0.68
Nlocal: 550 ave 550 max 550 min Nlocal: 550 ave 550 max 550 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

22
examples/deposit/log.15Feb16.deposit.molecule.shake.g++.4 → examples/deposit/log.5Oct16.deposit.molecule.shake.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# sample surface deposition script for molecules # sample surface deposition script for molecules
units lj units lj
@ -58,7 +58,7 @@ fix 6 all shake 0.0001 20 1000 b 1 mol dimer
thermo_style custom step atoms temp epair etotal press thermo_style custom step atoms temp epair etotal press
thermo 100 thermo 100
thermo_modify temp add lost/bond ignore lost warn thermo_modify temp add lost/bond ignore lost warn
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 50 dump.deposit.atom #dump 1 all atom 50 dump.deposit.atom
@ -200,21 +200,21 @@ SHAKE stats (type/ave/delta) on step 9000
SHAKE stats (type/ave/delta) on step 10000 SHAKE stats (type/ave/delta) on step 10000
1 1 2.55351e-15 1 1 2.55351e-15
10000 550 0.30296128 -6.7756768 -6.6379672 -0.84420968 10000 550 0.30296128 -6.7756768 -6.6379672 -0.84420968
Loop time of 5.79101 on 4 procs for 10000 steps with 550 atoms Loop time of 5.7633 on 4 procs for 10000 steps with 550 atoms
Performance: 745983.597 tau/day, 1726.814 timesteps/s Performance: 749570.876 tau/day, 1735.118 timesteps/s
98.4% CPU use with 4 MPI tasks x no OpenMP threads 98.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0016487 | 1.0205 | 2.974 | 120.1 | 17.62 Pair | 0.0014243 | 1.0038 | 2.9203 | 118.9 | 17.42
Bond | 0.0012839 | 0.003953 | 0.010697 | 6.2 | 0.07 Bond | 0.001431 | 0.004068 | 0.010644 | 6.0 | 0.07
Neigh | 0.0035315 | 0.52893 | 1.691 | 94.9 | 9.13 Neigh | 0.0053701 | 0.53209 | 1.6663 | 92.7 | 9.23
Comm | 0.57816 | 2.7844 | 4.9123 | 99.7 | 48.08 Comm | 0.60632 | 2.7675 | 4.853 | 97.7 | 48.02
Output | 0.0024757 | 0.0037841 | 0.0065219 | 2.7 | 0.07 Output | 0.0026648 | 0.003988 | 0.0067949 | 2.6 | 0.07
Modify | 0.41353 | 1.2632 | 3.4168 | 111.3 | 21.81 Modify | 0.43492 | 1.2606 | 3.3556 | 108.4 | 21.87
Other | | 0.1862 | | | 3.22 Other | | 0.1912 | | | 3.32
Nlocal: 137.5 ave 300 max 2 min Nlocal: 137.5 ave 300 max 2 min
Histogram: 2 0 0 0 0 0 0 1 0 1 Histogram: 2 0 0 0 0 0 0 1 0 1

20
examples/dipole/log.15Feb16.dipole.g++.1 → examples/dipole/log.5Oct16.dipole.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Point dipoles in a 2d box # Point dipoles in a 2d box
units lj units lj
@ -53,7 +53,7 @@ Neighbor list info ...
ghost atom cutoff = 2.8 ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 13 13 2 binsize = 1.4 -> bins = 13 13 2
Memory usage per processor = 4.47689 Mbytes Memory usage per processor = 4.47689 Mbytes
Step Temp E_pair erot TotEng Press Step Temp E_pair c_erot TotEng Press
0 0 -2.1909822 0 -2.1909822 -2.5750971 0 0 -2.1909822 0 -2.1909822 -2.5750971
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899 500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606 1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
@ -75,20 +75,20 @@ Step Temp E_pair erot TotEng Press
9000 0.42532413 -2.748856 0.21378021 -2.3256584 0.015079949 9000 0.42532413 -2.748856 0.21378021 -2.3256584 0.015079949
9500 0.42237159 -2.7266142 0.20255034 -2.3063545 -0.15538561 9500 0.42237159 -2.7266142 0.20255034 -2.3063545 -0.15538561
10000 0.40758268 -2.778401 0.2746675 -2.3728562 -0.20811978 10000 0.40758268 -2.778401 0.2746675 -2.3728562 -0.20811978
Loop time of 1.04484 on 1 procs for 10000 steps with 200 atoms Loop time of 1.05484 on 1 procs for 10000 steps with 200 atoms
Performance: 4134616.221 tau/day, 9570.871 timesteps/s Performance: 4095400.088 tau/day, 9480.093 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.87532 | 0.87532 | 0.87532 | 0.0 | 83.78 Pair | 0.88325 | 0.88325 | 0.88325 | 0.0 | 83.73
Neigh | 0.037165 | 0.037165 | 0.037165 | 0.0 | 3.56 Neigh | 0.038596 | 0.038596 | 0.038596 | 0.0 | 3.66
Comm | 0.034433 | 0.034433 | 0.034433 | 0.0 | 3.30 Comm | 0.034257 | 0.034257 | 0.034257 | 0.0 | 3.25
Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01
Modify | 0.083179 | 0.083179 | 0.083179 | 0.0 | 7.96 Modify | 0.083041 | 0.083041 | 0.083041 | 0.0 | 7.87
Other | | 0.0146 | | | 1.40 Other | | 0.01556 | | | 1.48
Nlocal: 200 ave 200 max 200 min Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

22
examples/dipole/log.15Feb16.dipole.g++.4 → examples/dipole/log.5Oct16.dipole.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Point dipoles in a 2d box # Point dipoles in a 2d box
units lj units lj
@ -53,7 +53,7 @@ Neighbor list info ...
ghost atom cutoff = 2.8 ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 13 13 2 binsize = 1.4 -> bins = 13 13 2
Memory usage per processor = 4.47621 Mbytes Memory usage per processor = 4.47621 Mbytes
Step Temp E_pair erot TotEng Press Step Temp E_pair c_erot TotEng Press
0 0 -2.1909822 0 -2.1909822 -2.5750971 0 0 -2.1909822 0 -2.1909822 -2.5750971
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899 500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606 1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
@ -75,20 +75,20 @@ Step Temp E_pair erot TotEng Press
9000 0.42318631 -2.7600929 0.25229644 -2.3390225 0.36820391 9000 0.42318631 -2.7600929 0.25229644 -2.3390225 0.36820391
9500 0.42857449 -2.6958592 0.18686752 -2.2694276 0.15379721 9500 0.42857449 -2.6958592 0.18686752 -2.2694276 0.15379721
10000 0.43323126 -2.71981 0.22185737 -2.2887449 0.038354509 10000 0.43323126 -2.71981 0.22185737 -2.2887449 0.038354509
Loop time of 0.405458 on 4 procs for 10000 steps with 200 atoms Loop time of 0.406978 on 4 procs for 10000 steps with 200 atoms
Performance: 10654618.438 tau/day, 24663.469 timesteps/s Performance: 10614834.981 tau/day, 24571.377 timesteps/s
99.3% CPU use with 4 MPI tasks x no OpenMP threads 99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.17794 | 0.23423 | 0.25599 | 6.7 | 57.77 Pair | 0.18518 | 0.23558 | 0.25487 | 6.0 | 57.88
Neigh | 0.0083153 | 0.010322 | 0.011204 | 1.2 | 2.55 Neigh | 0.0090437 | 0.011033 | 0.011971 | 1.1 | 2.71
Comm | 0.086873 | 0.11001 | 0.17048 | 10.6 | 27.13 Comm | 0.086857 | 0.10807 | 0.16262 | 9.6 | 26.56
Output | 0.00028467 | 0.00030136 | 0.00034618 | 0.1 | 0.07 Output | 0.00029182 | 0.00031263 | 0.00035739 | 0.1 | 0.08
Modify | 0.021868 | 0.024962 | 0.026442 | 1.1 | 6.16 Modify | 0.022396 | 0.025649 | 0.026865 | 1.2 | 6.30
Other | | 0.02564 | | | 6.32 Other | | 0.02633 | | | 6.47
Nlocal: 50 ave 53 max 41 min Nlocal: 50 ave 53 max 41 min
Histogram: 1 0 0 0 0 0 0 0 0 3 Histogram: 1 0 0 0 0 0 0 0 0 3

13
examples/dreiding/log.15Feb16.dreiding.g++.1 → examples/dreiding/log.5Oct16.dreiding.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
units real units real
atom_style full atom_style full
boundary p p p boundary p p p
@ -60,6 +60,7 @@ run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
PPPM initialization ... PPPM initialization ...
WARNING: System is not charge neutral, net charge = -0.00064 (../kspace.cpp:297) WARNING: System is not charge neutral, net charge = -0.00064 (../kspace.cpp:297)
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
G vector (1/distance) = 0.142073 G vector (1/distance) = 0.142073
grid = 3 3 3 grid = 3 3 3
stencil order = 5 stencil order = 5
@ -74,14 +75,14 @@ Neighbor list info ...
master list distance cutoff = 13.5 master list distance cutoff = 13.5
ghost atom cutoff = 13.5 ghost atom cutoff = 13.5
binsize = 6.75 -> bins = 3 3 3 binsize = 6.75 -> bins = 3 3 3
Memory usage per processor = 8.70358 Mbytes Memory usage per processor = 9.19186 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- ---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 113.723601 KinEng = 0.000000 Temp = 0.000000 TotEng = 113.723601 KinEng = 0.000000 Temp = 0.000000
PotEng = 113.723601 E_bond = 0.535673 E_angle = 1.281880 PotEng = 113.723601 E_bond = 0.535673 E_angle = 1.281880
E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324
E_coul = 597.219740 E_long = -361.164864 E_hbond = -69.322152 E_coul = 597.219740 E_long = -361.164864 v_E_hbond = -69.322152
C_hbond = 235.000000 Press = -328.847347 Volume = 7447.236335 v_C_hbond = 235.000000 Press = -328.847347 Volume = 7447.236335
Loop time of 1.90735e-06 on 1 procs for 0 steps with 384 atoms Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads 0.0% CPU use with 1 MPI tasks x no OpenMP threads
@ -95,7 +96,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.907e-06 | | |100.00 Other | | 9.537e-07 | | |100.00
Nlocal: 384 ave 384 max 384 min Nlocal: 384 ave 384 max 384 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

13
examples/dreiding/log.15Feb16.dreiding.g++.4 → examples/dreiding/log.5Oct16.dreiding.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
units real units real
atom_style full atom_style full
boundary p p p boundary p p p
@ -60,6 +60,7 @@ run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
PPPM initialization ... PPPM initialization ...
WARNING: System is not charge neutral, net charge = -0.00064 (../kspace.cpp:297) WARNING: System is not charge neutral, net charge = -0.00064 (../kspace.cpp:297)
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
G vector (1/distance) = 0.142073 G vector (1/distance) = 0.142073
grid = 3 3 3 grid = 3 3 3
stencil order = 5 stencil order = 5
@ -74,14 +75,14 @@ Neighbor list info ...
master list distance cutoff = 13.5 master list distance cutoff = 13.5
ghost atom cutoff = 13.5 ghost atom cutoff = 13.5
binsize = 6.75 -> bins = 3 3 3 binsize = 6.75 -> bins = 3 3 3
Memory usage per processor = 8.55822 Mbytes Memory usage per processor = 9.05502 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- ---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 113.723601 KinEng = 0.000000 Temp = 0.000000 TotEng = 113.723601 KinEng = 0.000000 Temp = 0.000000
PotEng = 113.723601 E_bond = 0.535673 E_angle = 1.281880 PotEng = 113.723601 E_bond = 0.535673 E_angle = 1.281880
E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324
E_coul = 597.219740 E_long = -361.164864 E_hbond = -69.322152 E_coul = 597.219740 E_long = -361.164864 v_E_hbond = -69.322152
C_hbond = 235.000000 Press = -328.847347 Volume = 7447.236335 v_C_hbond = 235.000000 Press = -328.847347 Volume = 7447.236335
Loop time of 3.33786e-06 on 4 procs for 0 steps with 384 atoms Loop time of 4.52995e-06 on 4 procs for 0 steps with 384 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads 0.0% CPU use with 4 MPI tasks x no OpenMP threads
@ -95,7 +96,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 3.338e-06 | | |100.00 Other | | 4.53e-06 | | |100.00
Nlocal: 96 ave 104 max 87 min Nlocal: 96 ave 104 max 87 min
Histogram: 1 1 0 0 0 0 0 0 0 2 Histogram: 1 1 0 0 0 0 0 0 0 2

24
examples/eim/log.15Feb16.eim.g++.1 → examples/eim/log.5Oct16.eim.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# NaCl test problem for embedded atom method (EIM) potential # NaCl test problem for embedded atom method (EIM) potential
units metal units metal
@ -46,7 +46,7 @@ Neighbor list info ...
master list distance cutoff = 7.906 master list distance cutoff = 7.906
ghost atom cutoff = 7.906 ghost atom cutoff = 7.906
binsize = 3.953 -> bins = 10 10 10 binsize = 3.953 -> bins = 10 10 10
Memory usage per processor = 2.33063 Mbytes Memory usage per processor = 2.76959 Mbytes
Step PotEng Pxx Pyy Pzz Temp Step PotEng Pxx Pyy Pzz Temp
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
50 -5773.8661 889.73924 898.43321 703.5365 891.68472 50 -5773.8661 889.73924 898.43321 703.5365 891.68472
@ -59,20 +59,20 @@ Step PotEng Pxx Pyy Pzz Temp
400 -5743.6862 173.43552 288.02324 107.96614 840.48912 400 -5743.6862 173.43552 288.02324 107.96614 840.48912
450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176 450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176
500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129 500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129
Loop time of 5.98 on 1 procs for 500 steps with 2000 atoms Loop time of 5.86191 on 1 procs for 500 steps with 2000 atoms
Performance: 7.224 ns/day, 3.322 hours/ns, 83.612 timesteps/s Performance: 7.370 ns/day, 3.257 hours/ns, 85.296 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 5.5037 | 5.5037 | 5.5037 | 0.0 | 92.04 Pair | 5.4001 | 5.4001 | 5.4001 | 0.0 | 92.12
Neigh | 0.38962 | 0.38962 | 0.38962 | 0.0 | 6.52 Neigh | 0.37572 | 0.37572 | 0.37572 | 0.0 | 6.41
Comm | 0.01958 | 0.01958 | 0.01958 | 0.0 | 0.33 Comm | 0.019177 | 0.019177 | 0.019177 | 0.0 | 0.33
Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00
Modify | 0.058852 | 0.058852 | 0.058852 | 0.0 | 0.98 Modify | 0.057656 | 0.057656 | 0.057656 | 0.0 | 0.98
Other | | 0.007943 | | | 0.13 Other | | 0.008926 | | | 0.15
Nlocal: 2000 ave 2000 max 2000 min Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -85,4 +85,4 @@ Total # of neighbors = 99537
Ave neighs/atom = 49.7685 Ave neighs/atom = 49.7685
Neighbor list builds = 89 Neighbor list builds = 89
Dangerous builds = 10 Dangerous builds = 10
Total wall time: 0:00:06 Total wall time: 0:00:05

22
examples/eim/log.15Feb16.eim.g++.4 → examples/eim/log.5Oct16.eim.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# NaCl test problem for embedded atom method (EIM) potential # NaCl test problem for embedded atom method (EIM) potential
units metal units metal
@ -46,7 +46,7 @@ Neighbor list info ...
master list distance cutoff = 7.906 master list distance cutoff = 7.906
ghost atom cutoff = 7.906 ghost atom cutoff = 7.906
binsize = 3.953 -> bins = 10 10 10 binsize = 3.953 -> bins = 10 10 10
Memory usage per processor = 2.21734 Mbytes Memory usage per processor = 2.70056 Mbytes
Step PotEng Pxx Pyy Pzz Temp Step PotEng Pxx Pyy Pzz Temp
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
50 -5773.8661 889.73924 898.43321 703.5365 891.68472 50 -5773.8661 889.73924 898.43321 703.5365 891.68472
@ -59,20 +59,20 @@ Step PotEng Pxx Pyy Pzz Temp
400 -5743.6862 173.43552 288.02324 107.96614 840.48912 400 -5743.6862 173.43552 288.02324 107.96614 840.48912
450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176 450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176
500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129 500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129
Loop time of 1.57729 on 4 procs for 500 steps with 2000 atoms Loop time of 1.56761 on 4 procs for 500 steps with 2000 atoms
Performance: 27.389 ns/day, 0.876 hours/ns, 316.999 timesteps/s Performance: 27.558 ns/day, 0.871 hours/ns, 318.957 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads 99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.3994 | 1.4083 | 1.4269 | 0.9 | 89.29 Pair | 1.3749 | 1.3896 | 1.4073 | 1.1 | 88.65
Neigh | 0.096567 | 0.096771 | 0.097035 | 0.1 | 6.14 Neigh | 0.093211 | 0.094616 | 0.096788 | 0.5 | 6.04
Comm | 0.02714 | 0.045477 | 0.054307 | 5.0 | 2.88 Comm | 0.034484 | 0.05451 | 0.070809 | 6.2 | 3.48
Output | 0.00022769 | 0.0002473 | 0.00029278 | 0.2 | 0.02 Output | 0.00025511 | 0.00026953 | 0.00029612 | 0.1 | 0.02
Modify | 0.021543 | 0.021803 | 0.022018 | 0.1 | 1.38 Modify | 0.023773 | 0.023898 | 0.024043 | 0.1 | 1.52
Other | | 0.004696 | | | 0.30 Other | | 0.004684 | | | 0.30
Nlocal: 500 ave 501 max 498 min Nlocal: 500 ave 501 max 498 min
Histogram: 1 0 0 0 0 0 1 0 0 2 Histogram: 1 0 0 0 0 0 1 0 0 2

40
examples/ellipse/log.15Feb16.ellipse.gayberne.g++.1 → examples/ellipse/log.5Oct16.ellipse.gayberne.g++.1
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@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# GayBerne ellipsoids in LJ background fluid # GayBerne ellipsoids in LJ background fluid
units lj units lj
@ -75,7 +75,7 @@ Neighbor list info ...
ghost atom cutoff = 4.8 ghost atom cutoff = 4.8
binsize = 2.4 -> bins = 59 59 3 binsize = 2.4 -> bins = 59 59 3
Memory usage per processor = 4.17878 Mbytes Memory usage per processor = 4.17878 Mbytes
Step rot E_pair TotEng Press Volume Step c_rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000 0 2.2718861 0 2.394 0.04788 20000
100 1.7443002 0 1.8380563 0.03576216 20558.672 100 1.7443002 0 1.8380563 0.03576216 20558.672
200 2.2770454 0 2.3994366 0.046545139 20620.298 200 2.2770454 0 2.3994366 0.046545139 20620.298
@ -97,20 +97,20 @@ Step rot E_pair TotEng Press Volume
1800 2.0861201 -3.2382735 -1.1460071 0.6058924 1161.1051 1800 2.0861201 -3.2382735 -1.1460071 0.6058924 1161.1051
1900 1.9976529 -3.2494581 -1.2698889 0.69257341 1151.4372 1900 1.9976529 -3.2494581 -1.2698889 0.69257341 1151.4372
2000 1.9791754 -3.3850065 -1.3653244 0.88473341 1121.7026 2000 1.9791754 -3.3850065 -1.3653244 0.88473341 1121.7026
Loop time of 1.034 on 1 procs for 2000 steps with 400 atoms Loop time of 1.01022 on 1 procs for 2000 steps with 400 atoms
Performance: 334235.078 tau/day, 1934.231 timesteps/s Performance: 342102.068 tau/day, 1979.757 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads 99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.82535 | 0.82535 | 0.82535 | 0.0 | 79.82 Pair | 0.80465 | 0.80465 | 0.80465 | 0.0 | 79.65
Neigh | 0.01368 | 0.01368 | 0.01368 | 0.0 | 1.32 Neigh | 0.014326 | 0.014326 | 0.014326 | 0.0 | 1.42
Comm | 0.011166 | 0.011166 | 0.011166 | 0.0 | 1.08 Comm | 0.011179 | 0.011179 | 0.011179 | 0.0 | 1.11
Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.03 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.03
Modify | 0.17955 | 0.17955 | 0.17955 | 0.0 | 17.36 Modify | 0.17561 | 0.17561 | 0.17561 | 0.0 | 17.38
Other | | 0.003941 | | | 0.38 Other | | 0.004126 | | | 0.41
Nlocal: 400 ave 400 max 400 min Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -131,7 +131,7 @@ fix 1 all nve/asphere
run 2000 run 2000
Memory usage per processor = 4.18892 Mbytes Memory usage per processor = 4.18892 Mbytes
Step rot E_pair TotEng Press Volume Step c_rot E_pair TotEng Press Volume
2000 1.9791754 -3.3850065 -1.3653244 0.88473341 1121.7026 2000 1.9791754 -3.3850065 -1.3653244 0.88473341 1121.7026
2100 2.0067383 -3.4164295 -1.402453 0.63163512 1121.7026 2100 2.0067383 -3.4164295 -1.402453 0.63163512 1121.7026
2200 2.0298976 -3.4415998 -1.4231421 0.91861985 1121.7026 2200 2.0298976 -3.4415998 -1.4231421 0.91861985 1121.7026
@ -153,20 +153,20 @@ Step rot E_pair TotEng Press Volume
3800 1.877321 -3.2796045 -1.4050964 0.67335591 1121.7026 3800 1.877321 -3.2796045 -1.4050964 0.67335591 1121.7026
3900 1.9250447 -3.3313033 -1.3872185 0.64573122 1121.7026 3900 1.9250447 -3.3313033 -1.3872185 0.64573122 1121.7026
4000 1.8574113 -3.2592142 -1.3807543 0.46117918 1121.7026 4000 1.8574113 -3.2592142 -1.3807543 0.46117918 1121.7026
Loop time of 1.15469 on 1 procs for 2000 steps with 400 atoms Loop time of 1.13656 on 1 procs for 2000 steps with 400 atoms
Performance: 299301.907 tau/day, 1732.071 timesteps/s Performance: 304074.636 tau/day, 1759.691 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.0251 | 1.0251 | 1.0251 | 0.0 | 88.77 Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 88.65
Neigh | 0.0063124 | 0.0063124 | 0.0063124 | 0.0 | 0.55 Neigh | 0.0065663 | 0.0065663 | 0.0065663 | 0.0 | 0.58
Comm | 0.011792 | 0.011792 | 0.011792 | 0.0 | 1.02 Comm | 0.011639 | 0.011639 | 0.011639 | 0.0 | 1.02
Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.03 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.03
Modify | 0.10537 | 0.10537 | 0.10537 | 0.0 | 9.13 Modify | 0.10463 | 0.10463 | 0.10463 | 0.0 | 9.21
Other | | 0.005782 | | | 0.50 Other | | 0.00581 | | | 0.51
Nlocal: 400 ave 400 max 400 min Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

42
examples/ellipse/log.15Feb16.ellipse.gayberne.g++.4 → examples/ellipse/log.5Oct16.ellipse.gayberne.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# GayBerne ellipsoids in LJ background fluid # GayBerne ellipsoids in LJ background fluid
units lj units lj
@ -75,7 +75,7 @@ Neighbor list info ...
ghost atom cutoff = 4.8 ghost atom cutoff = 4.8
binsize = 2.4 -> bins = 59 59 3 binsize = 2.4 -> bins = 59 59 3
Memory usage per processor = 4.16784 Mbytes Memory usage per processor = 4.16784 Mbytes
Step rot E_pair TotEng Press Volume Step c_rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000 0 2.2718861 0 2.394 0.04788 20000
100 1.7443002 0 1.8380563 0.03576216 20558.672 100 1.7443002 0 1.8380563 0.03576216 20558.672
200 2.2770454 0 2.3994366 0.046545139 20620.298 200 2.2770454 0 2.3994366 0.046545139 20620.298
@ -97,20 +97,20 @@ Step rot E_pair TotEng Press Volume
1800 2.0861201 -3.2382735 -1.1460071 0.6058924 1161.1051 1800 2.0861201 -3.2382735 -1.1460071 0.6058924 1161.1051
1900 1.9976529 -3.2494581 -1.2698889 0.69257341 1151.4372 1900 1.9976529 -3.2494581 -1.2698889 0.69257341 1151.4372
2000 1.9791754 -3.3850065 -1.3653244 0.88473343 1121.7026 2000 1.9791754 -3.3850065 -1.3653244 0.88473343 1121.7026
Loop time of 0.513848 on 4 procs for 2000 steps with 400 atoms Loop time of 0.348825 on 4 procs for 2000 steps with 400 atoms
Performance: 672572.269 tau/day, 3892.201 timesteps/s Performance: 990754.062 tau/day, 5733.530 timesteps/s
88.1% CPU use with 4 MPI tasks x no OpenMP threads 99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.19352 | 0.21426 | 0.23184 | 3.0 | 41.70 Pair | 0.18317 | 0.20567 | 0.22597 | 3.3 | 58.96
Neigh | 0.0034561 | 0.0036583 | 0.0038161 | 0.3 | 0.71 Neigh | 0.0036285 | 0.0038322 | 0.0039773 | 0.2 | 1.10
Comm | 0.10711 | 0.12693 | 0.14494 | 4.6 | 24.70 Comm | 0.043543 | 0.06339 | 0.085499 | 5.9 | 18.17
Output | 0.0016916 | 0.0017142 | 0.0017467 | 0.1 | 0.33 Output | 0.00044894 | 0.00046825 | 0.00051665 | 0.1 | 0.13
Modify | 0.14238 | 0.15759 | 0.16878 | 2.4 | 30.67 Modify | 0.069605 | 0.070677 | 0.071795 | 0.3 | 20.26
Other | | 0.009694 | | | 1.89 Other | | 0.004791 | | | 1.37
Nlocal: 100 ave 113 max 85 min Nlocal: 100 ave 113 max 85 min
Histogram: 1 0 0 1 0 0 0 1 0 1 Histogram: 1 0 0 1 0 0 0 1 0 1
@ -131,7 +131,7 @@ fix 1 all nve/asphere
run 2000 run 2000
Memory usage per processor = 4.16867 Mbytes Memory usage per processor = 4.16867 Mbytes
Step rot E_pair TotEng Press Volume Step c_rot E_pair TotEng Press Volume
2000 1.9791754 -3.3850065 -1.3653244 0.88473343 1121.7026 2000 1.9791754 -3.3850065 -1.3653244 0.88473343 1121.7026
2100 2.0067383 -3.4164295 -1.402453 0.63163513 1121.7026 2100 2.0067383 -3.4164295 -1.402453 0.63163513 1121.7026
2200 2.0298976 -3.4415998 -1.4231421 0.91861985 1121.7026 2200 2.0298976 -3.4415998 -1.4231421 0.91861985 1121.7026
@ -153,20 +153,20 @@ Step rot E_pair TotEng Press Volume
3800 1.9278078 -3.3300748 -1.3999307 0.48904879 1121.7026 3800 1.9278078 -3.3300748 -1.3999307 0.48904879 1121.7026
3900 1.888321 -3.2896024 -1.3848249 0.49521159 1121.7026 3900 1.888321 -3.2896024 -1.3848249 0.49521159 1121.7026
4000 1.8372182 -3.2347372 -1.4091759 0.61895915 1121.7026 4000 1.8372182 -3.2347372 -1.4091759 0.61895915 1121.7026
Loop time of 0.373834 on 4 procs for 2000 steps with 400 atoms Loop time of 0.380732 on 4 procs for 2000 steps with 400 atoms
Performance: 924475.349 tau/day, 5349.973 timesteps/s Performance: 907726.114 tau/day, 5253.045 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads 98.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.25404 | 0.26703 | 0.29737 | 3.4 | 71.43 Pair | 0.24119 | 0.25802 | 0.28318 | 3.0 | 67.77
Neigh | 0.0014787 | 0.0016722 | 0.0018535 | 0.3 | 0.45 Neigh | 0.001538 | 0.0017161 | 0.0018811 | 0.3 | 0.45
Comm | 0.036186 | 0.068545 | 0.082895 | 7.2 | 18.34 Comm | 0.055332 | 0.081399 | 0.098741 | 5.6 | 21.38
Output | 0.00050688 | 0.00052452 | 0.00055194 | 0.1 | 0.14 Output | 0.0005157 | 0.00053984 | 0.00058794 | 0.1 | 0.14
Modify | 0.025374 | 0.027727 | 0.030269 | 1.1 | 7.42 Modify | 0.026189 | 0.027282 | 0.029091 | 0.7 | 7.17
Other | | 0.008336 | | | 2.23 Other | | 0.01177 | | | 3.09
Nlocal: 100 ave 106 max 92 min Nlocal: 100 ave 106 max 92 min
Histogram: 1 0 0 0 0 1 0 1 0 1 Histogram: 1 0 0 0 0 1 0 1 0 1

42
examples/ellipse/log.15Feb16.ellipse.resquared.g++.1 → examples/ellipse/log.5Oct16.ellipse.resquared.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# RESquared ellipsoids in LJ background fluid # RESquared ellipsoids in LJ background fluid
units lj units lj
@ -75,7 +75,7 @@ Neighbor list info ...
ghost atom cutoff = 4.8 ghost atom cutoff = 4.8
binsize = 2.4 -> bins = 59 59 3 binsize = 2.4 -> bins = 59 59 3
Memory usage per processor = 4.17878 Mbytes Memory usage per processor = 4.17878 Mbytes
Step rot E_pair TotEng Press Volume Step c_rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000 0 2.2718861 0 2.394 0.04788 20000
100 1.7443002 0 1.8380563 0.03576216 20558.672 100 1.7443002 0 1.8380563 0.03576216 20558.672
200 2.2770454 0 2.3994366 0.046545139 20620.298 200 2.2770454 0 2.3994366 0.046545139 20620.298
@ -97,20 +97,20 @@ Step rot E_pair TotEng Press Volume
1800 1.7966767 0.28338104 2.0779465 1.4326114 2152.4099 1800 1.7966767 0.28338104 2.0779465 1.4326114 2152.4099
1900 1.9682759 0.2168566 2.1183362 1.3383729 1806.7221 1900 1.9682759 0.2168566 2.1183362 1.3383729 1806.7221
2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587 2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587
Loop time of 1.79538 on 1 procs for 2000 steps with 400 atoms Loop time of 1.69003 on 1 procs for 2000 steps with 400 atoms
Performance: 192494.490 tau/day, 1113.973 timesteps/s Performance: 204492.823 tau/day, 1183.408 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.582 | 1.582 | 1.582 | 0.0 | 88.12 Pair | 1.4827 | 1.4827 | 1.4827 | 0.0 | 87.73
Neigh | 0.013545 | 0.013545 | 0.013545 | 0.0 | 0.75 Neigh | 0.014216 | 0.014216 | 0.014216 | 0.0 | 0.84
Comm | 0.0087712 | 0.0087712 | 0.0087712 | 0.0 | 0.49 Comm | 0.0084538 | 0.0084538 | 0.0084538 | 0.0 | 0.50
Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.02 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.02
Modify | 0.18736 | 0.18736 | 0.18736 | 0.0 | 10.44 Modify | 0.18062 | 0.18062 | 0.18062 | 0.0 | 10.69
Other | | 0.003359 | | | 0.19 Other | | 0.003745 | | | 0.22
Nlocal: 400 ave 400 max 400 min Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -131,7 +131,7 @@ fix 1 all nve/asphere
run 2000 run 2000
Memory usage per processor = 4.18079 Mbytes Memory usage per processor = 4.18079 Mbytes
Step rot E_pair TotEng Press Volume Step c_rot E_pair TotEng Press Volume
2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587 2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587
2100 1.978918 0.16562152 2.1632874 1.3092233 1654.9587 2100 1.978918 0.16562152 2.1632874 1.3092233 1654.9587
2200 1.9820406 0.16230289 2.1750657 1.2612976 1654.9587 2200 1.9820406 0.16230289 2.1750657 1.2612976 1654.9587
@ -153,20 +153,20 @@ Step rot E_pair TotEng Press Volume
3800 1.9129619 0.23512654 2.1445946 1.5657403 1654.9587 3800 1.9129619 0.23512654 2.1445946 1.5657403 1654.9587
3900 1.9868018 0.15725404 2.1658135 1.2582197 1654.9587 3900 1.9868018 0.15725404 2.1658135 1.2582197 1654.9587
4000 2.0058784 0.13726837 2.1534352 1.1351359 1654.9587 4000 2.0058784 0.13726837 2.1534352 1.1351359 1654.9587
Loop time of 3.05676 on 1 procs for 2000 steps with 400 atoms Loop time of 2.86686 on 1 procs for 2000 steps with 400 atoms
Performance: 113061.044 tau/day, 654.288 timesteps/s Performance: 120550.133 tau/day, 697.628 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 2.9201 | 2.9201 | 2.9201 | 0.0 | 95.53 Pair | 2.7349 | 2.7349 | 2.7349 | 0.0 | 95.40
Neigh | 0.0051684 | 0.0051684 | 0.0051684 | 0.0 | 0.17 Neigh | 0.0052247 | 0.0052247 | 0.0052247 | 0.0 | 0.18
Comm | 0.011668 | 0.011668 | 0.011668 | 0.0 | 0.38 Comm | 0.011207 | 0.011207 | 0.011207 | 0.0 | 0.39
Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.01 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.01
Modify | 0.1134 | 0.1134 | 0.1134 | 0.0 | 3.71 Modify | 0.10925 | 0.10925 | 0.10925 | 0.0 | 3.81
Other | | 0.00608 | | | 0.20 Other | | 0.005949 | | | 0.21
Nlocal: 400 ave 400 max 400 min Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

40
examples/ellipse/log.15Feb16.ellipse.resquared.g++.4 → examples/ellipse/log.5Oct16.ellipse.resquared.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# RESquared ellipsoids in LJ background fluid # RESquared ellipsoids in LJ background fluid
units lj units lj
@ -75,7 +75,7 @@ Neighbor list info ...
ghost atom cutoff = 4.8 ghost atom cutoff = 4.8
binsize = 2.4 -> bins = 59 59 3 binsize = 2.4 -> bins = 59 59 3
Memory usage per processor = 4.16784 Mbytes Memory usage per processor = 4.16784 Mbytes
Step rot E_pair TotEng Press Volume Step c_rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000 0 2.2718861 0 2.394 0.04788 20000
100 1.7443002 0 1.8380563 0.03576216 20558.672 100 1.7443002 0 1.8380563 0.03576216 20558.672
200 2.2770454 0 2.3994366 0.046545139 20620.298 200 2.2770454 0 2.3994366 0.046545139 20620.298
@ -97,20 +97,20 @@ Step rot E_pair TotEng Press Volume
1800 1.7966767 0.28338104 2.0779465 1.4326114 2152.4099 1800 1.7966767 0.28338104 2.0779465 1.4326114 2152.4099
1900 1.9682759 0.2168566 2.1183362 1.3383729 1806.7221 1900 1.9682759 0.2168566 2.1183362 1.3383729 1806.7221
2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587 2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587
Loop time of 0.543654 on 4 procs for 2000 steps with 400 atoms Loop time of 0.529177 on 4 procs for 2000 steps with 400 atoms
Performance: 635698.342 tau/day, 3678.810 timesteps/s Performance: 653089.670 tau/day, 3779.454 timesteps/s
99.2% CPU use with 4 MPI tasks x no OpenMP threads 99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.38532 | 0.40127 | 0.41984 | 2.3 | 73.81 Pair | 0.36797 | 0.3809 | 0.38796 | 1.2 | 71.98
Neigh | 0.0035267 | 0.0035982 | 0.0036683 | 0.1 | 0.66 Neigh | 0.0037003 | 0.0038002 | 0.0038807 | 0.1 | 0.72
Comm | 0.039163 | 0.057053 | 0.072538 | 5.9 | 10.49 Comm | 0.057266 | 0.063631 | 0.076821 | 3.1 | 12.02
Output | 0.00048089 | 0.00050312 | 0.00056362 | 0.2 | 0.09 Output | 0.00050998 | 0.00052881 | 0.00056648 | 0.1 | 0.10
Modify | 0.076422 | 0.077282 | 0.078008 | 0.2 | 14.22 Modify | 0.075577 | 0.076514 | 0.078309 | 0.4 | 14.46
Other | | 0.003945 | | | 0.73 Other | | 0.0038 | | | 0.72
Nlocal: 100 ave 108 max 95 min Nlocal: 100 ave 108 max 95 min
Histogram: 1 0 1 1 0 0 0 0 0 1 Histogram: 1 0 1 1 0 0 0 0 0 1
@ -131,7 +131,7 @@ fix 1 all nve/asphere
run 2000 run 2000
Memory usage per processor = 4.16867 Mbytes Memory usage per processor = 4.16867 Mbytes
Step rot E_pair TotEng Press Volume Step c_rot E_pair TotEng Press Volume
2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587 2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587
2100 1.978918 0.16562152 2.1632874 1.3092233 1654.9587 2100 1.978918 0.16562152 2.1632874 1.3092233 1654.9587
2200 1.9820406 0.16230289 2.1750657 1.2612976 1654.9587 2200 1.9820406 0.16230289 2.1750657 1.2612976 1654.9587
@ -153,20 +153,20 @@ Step rot E_pair TotEng Press Volume
3800 1.9129623 0.23512612 2.1445951 1.565741 1654.9587 3800 1.9129623 0.23512612 2.1445951 1.565741 1654.9587
3900 1.9868116 0.15724371 2.1658058 1.2581725 1654.9587 3900 1.9868116 0.15724371 2.1658058 1.2581725 1654.9587
4000 2.0058633 0.13728433 2.1534403 1.1352037 1654.9587 4000 2.0058633 0.13728433 2.1534403 1.1352037 1654.9587
Loop time of 0.868601 on 4 procs for 2000 steps with 400 atoms Loop time of 0.822603 on 4 procs for 2000 steps with 400 atoms
Performance: 397881.371 tau/day, 2302.554 timesteps/s Performance: 420129.522 tau/day, 2431.305 timesteps/s
99.6% CPU use with 4 MPI tasks x no OpenMP threads 99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.71894 | 0.74023 | 0.79323 | 3.6 | 85.22 Pair | 0.67029 | 0.69125 | 0.73659 | 3.2 | 84.03
Neigh | 0.0012772 | 0.0013462 | 0.0014431 | 0.2 | 0.15 Neigh | 0.0013115 | 0.0014372 | 0.0016122 | 0.3 | 0.17
Comm | 0.037097 | 0.089266 | 0.10999 | 10.2 | 10.28 Comm | 0.046684 | 0.092118 | 0.1133 | 9.0 | 11.20
Output | 0.00050378 | 0.00052214 | 0.00055289 | 0.1 | 0.06 Output | 0.00053906 | 0.00055629 | 0.00059342 | 0.1 | 0.07
Modify | 0.027847 | 0.028882 | 0.030547 | 0.6 | 3.33 Modify | 0.026623 | 0.027991 | 0.029785 | 0.8 | 3.40
Other | | 0.008352 | | | 0.96 Other | | 0.009251 | | | 1.12
Nlocal: 100 ave 103 max 96 min Nlocal: 100 ave 103 max 96 min
Histogram: 1 0 1 0 0 0 0 0 0 2 Histogram: 1 0 1 0 0 0 0 0 0 2

22
examples/flow/log.15Feb16.flow.couette.g++.1 → examples/flow/log.5Oct16.flow.couette.g++.1
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@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2-d LJ flow simulation # 2-d LJ flow simulation
dimension 2 dimension 2
@ -75,7 +75,7 @@ fix 4 all enforce2d
timestep 0.003 timestep 0.003
thermo 500 thermo 500
thermo_modify temp mobile thermo_modify temp mobile
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 500 dump.flow #dump 1 all atom 500 dump.flow
@ -116,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press Volume
9000 1 -0.402333 0 0.30957177 2.4852035 571.54286 9000 1 -0.402333 0 0.30957177 2.4852035 571.54286
9500 0.99889786 -0.46870263 0 0.24241751 2.3763314 571.54286 9500 0.99889786 -0.46870263 0 0.24241751 2.3763314 571.54286
10000 1 -0.43338695 0 0.27851782 2.405424 571.54286 10000 1 -0.43338695 0 0.27851782 2.405424 571.54286
Loop time of 0.271851 on 1 procs for 10000 steps with 420 atoms Loop time of 0.281614 on 1 procs for 10000 steps with 420 atoms
Performance: 9534632.580 tau/day, 36784.848 timesteps/s Performance: 9204085.735 tau/day, 35509.590 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads 100.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.12448 | 0.12448 | 0.12448 | 0.0 | 45.79 Pair | 0.12437 | 0.12437 | 0.12437 | 0.0 | 44.16
Neigh | 0.054694 | 0.054694 | 0.054694 | 0.0 | 20.12 Neigh | 0.062146 | 0.062146 | 0.062146 | 0.0 | 22.07
Comm | 0.0075622 | 0.0075622 | 0.0075622 | 0.0 | 2.78 Comm | 0.0076008 | 0.0076008 | 0.0076008 | 0.0 | 2.70
Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.05 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.05
Modify | 0.067663 | 0.067663 | 0.067663 | 0.0 | 24.89 Modify | 0.067444 | 0.067444 | 0.067444 | 0.0 | 23.95
Other | | 0.01731 | | | 6.37 Other | | 0.01991 | | | 7.07
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

22
examples/flow/log.15Feb16.flow.couette.g++.4 → examples/flow/log.5Oct16.flow.couette.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2-d LJ flow simulation # 2-d LJ flow simulation
dimension 2 dimension 2
@ -75,7 +75,7 @@ fix 4 all enforce2d
timestep 0.003 timestep 0.003
thermo 500 thermo 500
thermo_modify temp mobile thermo_modify temp mobile
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 500 dump.flow #dump 1 all atom 500 dump.flow
@ -116,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press Volume
9000 1 -0.45171969 0 0.26018507 2.5525861 571.54286 9000 1 -0.45171969 0 0.26018507 2.5525861 571.54286
9500 1.0322994 -0.40989898 0 0.32499991 2.6021234 571.54286 9500 1.0322994 -0.40989898 0 0.32499991 2.6021234 571.54286
10000 1 -0.42489516 0 0.28700961 2.619505 571.54286 10000 1 -0.42489516 0 0.28700961 2.619505 571.54286
Loop time of 0.131903 on 4 procs for 10000 steps with 420 atoms Loop time of 0.134939 on 4 procs for 10000 steps with 420 atoms
Performance: 19650813.964 tau/day, 75813.325 timesteps/s Performance: 19208643.416 tau/day, 74107.421 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads 99.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.024203 | 0.030848 | 0.037153 | 3.6 | 23.39 Pair | 0.024453 | 0.030829 | 0.036954 | 3.5 | 22.85
Neigh | 0.013397 | 0.014826 | 0.016212 | 1.1 | 11.24 Neigh | 0.0152 | 0.016832 | 0.018415 | 1.2 | 12.47
Comm | 0.039776 | 0.04867 | 0.05801 | 3.7 | 36.90 Comm | 0.040894 | 0.049385 | 0.058308 | 3.7 | 36.60
Output | 0.00026822 | 0.00028723 | 0.00034046 | 0.2 | 0.22 Output | 0.00027037 | 0.00029039 | 0.0003438 | 0.2 | 0.22
Modify | 0.018224 | 0.0192 | 0.020054 | 0.6 | 14.56 Modify | 0.017885 | 0.018734 | 0.019774 | 0.6 | 13.88
Other | | 0.01807 | | | 13.70 Other | | 0.01887 | | | 13.98
Nlocal: 105 ave 113 max 97 min Nlocal: 105 ave 113 max 97 min
Histogram: 2 0 0 0 0 0 0 0 0 2 Histogram: 2 0 0 0 0 0 0 0 0 2

22
examples/flow/log.15Feb16.flow.pois.g++.1 → examples/flow/log.5Oct16.flow.pois.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2-d LJ flow simulation # 2-d LJ flow simulation
dimension 2 dimension 2
@ -75,7 +75,7 @@ fix 7 all enforce2d
timestep 0.003 timestep 0.003
thermo 500 thermo 500
thermo_modify temp mobile thermo_modify temp mobile
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 500 dump.flow #dump 1 all atom 500 dump.flow
@ -116,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press Volume
9000 1 -0.74461165 0 -0.032706889 2.574656 498.14523 9000 1 -0.74461165 0 -0.032706889 2.574656 498.14523
9500 1.2047533 -0.75768848 0 0.09998113 2.4174997 501.8877 9500 1.2047533 -0.75768848 0 0.09998113 2.4174997 501.8877
10000 1 -0.67361996 0 0.038284798 2.2310948 507.57444 10000 1 -0.67361996 0 0.038284798 2.2310948 507.57444
Loop time of 0.308209 on 1 procs for 10000 steps with 420 atoms Loop time of 0.313724 on 1 procs for 10000 steps with 420 atoms
Performance: 8409879.284 tau/day, 32445.522 timesteps/s Performance: 8262038.165 tau/day, 31875.147 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 100.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.13686 | 0.13686 | 0.13686 | 0.0 | 44.40 Pair | 0.13662 | 0.13662 | 0.13662 | 0.0 | 43.55
Neigh | 0.030894 | 0.030894 | 0.030894 | 0.0 | 10.02 Neigh | 0.034956 | 0.034956 | 0.034956 | 0.0 | 11.14
Comm | 0.0063944 | 0.0063944 | 0.0063944 | 0.0 | 2.07 Comm | 0.0064242 | 0.0064242 | 0.0064242 | 0.0 | 2.05
Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.06 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.05
Modify | 0.11606 | 0.11606 | 0.11606 | 0.0 | 37.66 Modify | 0.11616 | 0.11616 | 0.11616 | 0.0 | 37.03
Other | | 0.01783 | | | 5.79 Other | | 0.01941 | | | 6.19
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

22
examples/flow/log.15Feb16.flow.pois.g++.4 → examples/flow/log.5Oct16.flow.pois.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2-d LJ flow simulation # 2-d LJ flow simulation
dimension 2 dimension 2
@ -75,7 +75,7 @@ fix 7 all enforce2d
timestep 0.003 timestep 0.003
thermo 500 thermo 500
thermo_modify temp mobile thermo_modify temp mobile
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 500 dump.flow #dump 1 all atom 500 dump.flow
@ -116,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press Volume
9000 1 -0.8200207 0 -0.10811593 2.6210027 502.60511 9000 1 -0.8200207 0 -0.10811593 2.6210027 502.60511
9500 1.2167146 -0.77385956 0 0.092325373 2.5938179 500.86068 9500 1.2167146 -0.77385956 0 0.092325373 2.5938179 500.86068
10000 1 -0.73082779 0 -0.018923029 2.735112 505.69856 10000 1 -0.73082779 0 -0.018923029 2.735112 505.69856
Loop time of 0.196428 on 4 procs for 10000 steps with 420 atoms Loop time of 0.225282 on 4 procs for 10000 steps with 420 atoms
Performance: 13195670.685 tau/day, 50909.223 timesteps/s Performance: 11505578.988 tau/day, 44388.808 timesteps/s
99.3% CPU use with 4 MPI tasks x no OpenMP threads 99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.033267 | 0.034629 | 0.035398 | 0.5 | 17.63 Pair | 0.032012 | 0.033154 | 0.035252 | 0.7 | 14.72
Neigh | 0.0084751 | 0.0087134 | 0.0089035 | 0.2 | 4.44 Neigh | 0.0094411 | 0.0097138 | 0.010069 | 0.2 | 4.31
Comm | 0.063612 | 0.066345 | 0.06988 | 0.9 | 33.78 Comm | 0.080785 | 0.085431 | 0.088782 | 1.0 | 37.92
Output | 0.00033164 | 0.00035477 | 0.00041437 | 0.2 | 0.18 Output | 0.0003736 | 0.00039834 | 0.00046349 | 0.2 | 0.18
Modify | 0.056999 | 0.058513 | 0.061231 | 0.7 | 29.79 Modify | 0.062812 | 0.064686 | 0.066481 | 0.6 | 28.71
Other | | 0.02787 | | | 14.19 Other | | 0.0319 | | | 14.16
Nlocal: 105 ave 106 max 103 min Nlocal: 105 ave 106 max 103 min
Histogram: 1 0 0 0 0 0 1 0 0 2 Histogram: 1 0 0 0 0 0 1 0 0 2

72
examples/friction/log.15Feb16.friction.g++.1 → examples/friction/log.5Oct16.friction.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2d friction simulation # 2d friction simulation
dimension 2 dimension 2
@ -94,7 +94,7 @@ fix 4 all enforce2d
timestep 0.0025 timestep 0.0025
thermo 1000 thermo 1000
thermo_modify temp new thermo_modify temp new
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 500 dump.friction #dump 1 all atom 500 dump.friction
@ -114,51 +114,51 @@ Neighbor list info ...
binsize = 1.4 -> bins = 41 31 1 binsize = 1.4 -> bins = 41 31 1
Memory usage per processor = 2.47434 Mbytes Memory usage per processor = 2.47434 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
0 0.1 -3.1333672 0 -3.0921259 -1.1437867 2444.9333 0 0.1 -3.1333672 0 -3.0920969 -1.1437663 2444.9333
1000 0.1 -3.0915465 0 -3.0503052 0.010015559 2444.9333 1000 0.1 -3.0915072 0 -3.0502369 0.0099866805 2444.9333
2000 0.1 -3.0826487 0 -3.0414074 -0.42012889 2444.9333 2000 0.1 -3.0826007 0 -3.0413304 -0.41998885 2444.9333
3000 0.089819692 -3.07584 0 -3.0387972 -0.25252108 2444.9333 3000 0.08982505 -3.0757908 0 -3.0387197 -0.25244271 2444.9333
4000 0.098489874 -3.0667093 0 -3.0260907 -0.25506538 2444.9333 4000 0.098727892 -3.0666371 0 -3.0258918 -0.25382683 2444.9333
5000 0.11379986 -3.0557087 0 -3.0087762 -0.080871179 2444.9333 5000 0.11345478 -3.0506905 0 -3.0038674 -0.029177812 2444.9333
6000 0.11269179 -3.04532 0 -2.9988445 -0.33381202 2444.9333 6000 0.11386723 -3.0515296 0 -3.0045363 -0.32135016 2444.9333
7000 0.1 -3.0380599 0 -2.9968186 -0.32423949 2444.9333 7000 0.11555642 -3.0379879 0 -2.9902974 -0.40431666 2444.9333
8000 0.1 -3.0346451 0 -2.9934038 -0.38015467 2444.9333 8000 0.10658282 -3.0364048 0 -2.9924178 -0.45722834 2444.9333
9000 0.1 -3.0328231 0 -2.9915818 -0.43229228 2444.9333 9000 0.11650947 -3.0271611 0 -2.9790773 -0.4588819 2444.9333
10000 0.11715901 -3.0339975 0 -2.9856796 -0.32994136 2444.9333 10000 0.10575546 -3.0298463 0 -2.9862007 -0.35241095 2444.9333
11000 0.11489931 -3.0347978 0 -2.9874118 -0.45189608 2444.9333 11000 0.10953331 -3.0352955 0 -2.9900908 -0.4622173 2444.9333
12000 0.10977417 -3.0396002 0 -2.994328 -0.18902632 2444.9333 12000 0.11720787 -3.0378371 0 -2.989465 -0.27733023 2444.9333
13000 0.1 -3.0460576 0 -3.0048163 -0.30636366 2444.9333 13000 0.11492573 -3.037974 0 -2.9905438 -0.43259084 2444.9333
14000 0.10650444 -3.0498066 0 -3.0058827 -0.37168966 2444.9333 14000 0.11125454 -3.0413758 0 -2.9954607 -0.31244429 2444.9333
15000 0.11262528 -3.053675 0 -3.0072269 -0.32295729 2444.9333 15000 0.10882772 -3.0406062 0 -2.9956927 -0.30403665 2444.9333
16000 0.10822084 -3.0524308 0 -3.0077991 -0.25034257 2444.9333 16000 0.1152685 -3.0433936 0 -2.9958219 -0.26659294 2444.9333
17000 0.10833465 -3.0487557 0 -3.0040771 -0.4048054 2444.9333 17000 0.10840025 -3.0414208 0 -2.9966837 -0.36183887 2444.9333
18000 0.11599608 -3.0540506 0 -3.0062123 -0.30721348 2444.9333 18000 0.11159326 -3.0416392 0 -2.9955843 -0.22725121 2444.9333
19000 0.11303674 -3.0521905 0 -3.0055727 -0.29399612 2444.9333 19000 0.11530974 -3.0457005 0 -2.9981118 -0.36488457 2444.9333
20000 0.09925739 -3.0483895 0 -3.0074545 -0.34540139 2444.9333 20000 0.1131733 -3.0417814 0 -2.9950744 -0.27902539 2444.9333
Loop time of 5.95865 on 1 procs for 20000 steps with 1724 atoms Loop time of 5.78572 on 1 procs for 20000 steps with 1724 atoms
Performance: 724995.927 tau/day, 3356.463 timesteps/s Performance: 746665.546 tau/day, 3456.785 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 4.8617 | 4.8617 | 4.8617 | 0.0 | 81.59 Pair | 4.7167 | 4.7167 | 4.7167 | 0.0 | 81.52
Neigh | 0.33399 | 0.33399 | 0.33399 | 0.0 | 5.61 Neigh | 0.30734 | 0.30734 | 0.30734 | 0.0 | 5.31
Comm | 0.036682 | 0.036682 | 0.036682 | 0.0 | 0.62 Comm | 0.036082 | 0.036082 | 0.036082 | 0.0 | 0.62
Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.01 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.01
Modify | 0.57978 | 0.57978 | 0.57978 | 0.0 | 9.73 Modify | 0.57194 | 0.57194 | 0.57194 | 0.0 | 9.89
Other | | 0.1461 | | | 2.45 Other | | 0.1533 | | | 2.65
Nlocal: 1724 ave 1724 max 1724 min Nlocal: 1724 ave 1724 max 1724 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 145 ave 145 max 145 min Nghost: 144 ave 144 max 144 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 14387 ave 14387 max 14387 min Neighs: 14364 ave 14364 max 14364 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14387 Total # of neighbors = 14364
Ave neighs/atom = 8.34513 Ave neighs/atom = 8.33179
Neighbor list builds = 726 Neighbor list builds = 714
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:05 Total wall time: 0:00:05

82
examples/friction/log.15Feb16.friction.g++.4 → examples/friction/log.5Oct16.friction.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2d friction simulation # 2d friction simulation
dimension 2 dimension 2
@ -94,7 +94,7 @@ fix 4 all enforce2d
timestep 0.0025 timestep 0.0025
thermo 1000 thermo 1000
thermo_modify temp new thermo_modify temp new
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 500 dump.friction #dump 1 all atom 500 dump.friction
@ -114,51 +114,51 @@ Neighbor list info ...
binsize = 1.4 -> bins = 41 31 1 binsize = 1.4 -> bins = 41 31 1
Memory usage per processor = 2.47775 Mbytes Memory usage per processor = 2.47775 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
0 0.1 -3.1333672 0 -3.0921259 -1.1437867 2444.9333 0 0.1 -3.1333672 0 -3.0920969 -1.1437663 2444.9333
1000 0.081958665 -3.0927273 0 -3.0589265 -0.021846131 2444.9333 1000 0.081947197 -3.0926906 0 -3.0588707 -0.021905504 2444.9333
2000 0.082641883 -3.0850764 0 -3.0509938 -0.44960195 2444.9333 2000 0.082643627 -3.0850391 0 -3.0509318 -0.44951926 2444.9333
3000 0.092293442 -3.0748001 0 -3.0367371 -0.25353161 2444.9333 3000 0.09228068 -3.0747307 0 -3.0366461 -0.25332113 2444.9333
4000 0.096012911 -3.0565129 0 -3.0169159 -0.027669541 2444.9333 4000 0.096009906 -3.0564001 0 -3.0167765 -0.026756079 2444.9333
5000 0.1 -3.0465555 0 -3.0053142 -0.099323956 2444.9333 5000 0.11991393 -3.0463606 0 -2.9968718 -0.095571711 2444.9333
6000 0.11642983 -3.0390782 0 -2.991061 -0.21034609 2444.9333 6000 0.11344201 -3.0428779 0 -2.9960601 -0.28750906 2444.9333
7000 0.11597774 -3.0331763 0 -2.9853456 -0.46345898 2444.9333 7000 0.11932053 -3.0297394 0 -2.9804955 -0.44411602 2444.9333
8000 0.11937908 -3.0305561 0 -2.9813227 -0.3077312 2444.9333 8000 0.11472412 -3.0260173 0 -2.9786703 -0.45505281 2444.9333
9000 0.11110633 -3.0274042 0 -2.9815825 -0.52435329 2444.9333 9000 0.1153823 -3.0172996 0 -2.969681 -0.54699367 2444.9333
10000 0.11593138 -3.0164989 0 -2.9686873 -0.36943466 2444.9333 10000 0.1110096 -3.0180324 0 -2.9722184 -0.28712224 2444.9333
11000 0.11066412 -3.0156369 0 -2.9699976 -0.46759658 2444.9333 11000 0.10553488 -3.0281386 0 -2.984584 -0.40414683 2444.9333
12000 0.10383247 -3.0199664 0 -2.9771445 -0.27390498 2444.9333 12000 0.10913279 -3.0339553 0 -2.9889159 -0.23876138 2444.9333
13000 0.11288647 -3.027191 0 -2.9806352 -0.38261516 2444.9333 13000 0.10791089 -3.036479 0 -2.9919439 -0.4066437 2444.9333
14000 0.10587004 -3.0302799 0 -2.9866177 -0.20888958 2444.9333 14000 0.11089726 -3.0434547 0 -2.9976871 -0.25931118 2444.9333
15000 0.11092262 -3.0308702 0 -2.9851243 -0.37310523 2444.9333 15000 0.10791244 -3.0452052 0 -3.0006694 -0.31309363 2444.9333
16000 0.11258624 -3.0421958 0 -2.9957638 -0.27895709 2444.9333 16000 0.11451836 -3.0490643 0 -3.0018023 -0.28317436 2444.9333
17000 0.10980848 -3.0388353 0 -2.9935488 -0.31492687 2444.9333 17000 0.10861713 -3.044417 0 -2.9995904 -0.39120148 2444.9333
18000 0.11125763 -3.0392991 0 -2.993415 -0.30414022 2444.9333 18000 0.11086121 -3.0462098 0 -3.0004571 -0.19272619 2444.9333
19000 0.11673298 -3.0405242 0 -2.992382 -0.34902574 2444.9333 19000 0.11407977 -3.046791 0 -2.99971 -0.29824356 2444.9333
20000 0.11753441 -3.0437232 0 -2.9952505 -0.31244935 2444.9333 20000 0.11532037 -3.0463959 0 -2.9988028 -0.3435294 2444.9333
Loop time of 1.96189 on 4 procs for 20000 steps with 1724 atoms Loop time of 1.90668 on 4 procs for 20000 steps with 1724 atoms
Performance: 2201963.286 tau/day, 10194.274 timesteps/s Performance: 2265719.994 tau/day, 10489.444 timesteps/s
99.3% CPU use with 4 MPI tasks x no OpenMP threads 99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.0666 | 1.2376 | 1.4382 | 12.1 | 63.08 Pair | 1.0349 | 1.1944 | 1.3574 | 10.5 | 62.64
Neigh | 0.072524 | 0.085115 | 0.099557 | 3.4 | 4.34 Neigh | 0.070767 | 0.082252 | 0.094675 | 3.0 | 4.31
Comm | 0.16011 | 0.38337 | 0.56903 | 24.0 | 19.54 Comm | 0.19432 | 0.3776 | 0.54764 | 20.4 | 19.80
Output | 0.00041413 | 0.00043744 | 0.0005033 | 0.2 | 0.02 Output | 0.00043559 | 0.00045842 | 0.00052333 | 0.2 | 0.02
Modify | 0.12679 | 0.14438 | 0.15946 | 3.2 | 7.36 Modify | 0.12252 | 0.14002 | 0.15438 | 3.1 | 7.34
Other | | 0.111 | | | 5.66 Other | | 0.112 | | | 5.87
Nlocal: 431 ave 495 max 377 min Nlocal: 431 ave 479 max 377 min
Histogram: 1 0 1 0 0 1 0 0 0 1 Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 96 ave 125 max 74 min Nghost: 99.25 ave 120 max 81 min
Histogram: 1 1 0 0 0 1 0 0 0 1 Histogram: 1 1 0 0 0 0 1 0 0 1
Neighs: 3597.75 ave 4233 max 3149 min Neighs: 3597 ave 4064 max 3146 min
Histogram: 1 1 0 0 0 1 0 0 0 1 Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 14391 Total # of neighbors = 14388
Ave neighs/atom = 8.34745 Ave neighs/atom = 8.34571
Neighbor list builds = 704 Neighbor list builds = 717
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:01 Total wall time: 0:00:01

16
examples/hugoniostat/log.15Feb16.hugoniostat.g++.1 → examples/hugoniostat/log.5Oct16.hugoniostat.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# This script reproduces stress trajectories from Fig. 1 in # This script reproduces stress trajectories from Fig. 1 in
# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004) # Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
# #
@ -58,9 +58,9 @@ Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz
0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999 0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999
100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999 100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999
134 0 -6.3344257 -6.3344257 -4.5005818e-13 -4.9677973e-13 -4.9219424e-13 6.9780266 9.8684199 9.8684199 134 0 -6.3344257 -6.3344257 -4.5005818e-13 -4.9677973e-13 -4.9219424e-13 6.9780266 9.8684199 9.8684199
Loop time of 0.083575 on 1 procs for 134 steps with 1000 atoms Loop time of 0.0817621 on 1 procs for 134 steps with 1000 atoms
100.5% CPU use with 1 MPI tasks x no OpenMP threads 100.3% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = force tolerance Stopping criterion = force tolerance
@ -74,12 +74,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.068495 | 0.068495 | 0.068495 | 0.0 | 81.96 Pair | 0.066955 | 0.066955 | 0.066955 | 0.0 | 81.89
Neigh | 0.00106 | 0.00106 | 0.00106 | 0.0 | 1.27 Neigh | 0.001004 | 0.001004 | 0.001004 | 0.0 | 1.23
Comm | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 1.76 Comm | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 1.75
Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02
Modify | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.01253 | | | 14.99 Other | | 0.01236 | | | 15.11
Nlocal: 1000 ave 1000 max 1000 min Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

16
examples/hugoniostat/log.15Feb16.hugoniostat.g++.4 → examples/hugoniostat/log.5Oct16.hugoniostat.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# This script reproduces stress trajectories from Fig. 1 in # This script reproduces stress trajectories from Fig. 1 in
# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004) # Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
# #
@ -58,9 +58,9 @@ Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz
0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999 0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999
100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999 100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999
134 0 -6.3344257 -6.3344257 -4.5046204e-13 -4.92206e-13 -4.9610344e-13 6.9780266 9.8684199 9.8684199 134 0 -6.3344257 -6.3344257 -4.5046204e-13 -4.92206e-13 -4.9610344e-13 6.9780266 9.8684199 9.8684199
Loop time of 0.0294001 on 4 procs for 134 steps with 1000 atoms Loop time of 0.0299768 on 4 procs for 134 steps with 1000 atoms
99.5% CPU use with 4 MPI tasks x no OpenMP threads 98.4% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = force tolerance Stopping criterion = force tolerance
@ -74,12 +74,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.015008 | 0.017768 | 0.020491 | 1.5 | 60.43 Pair | 0.01485 | 0.017638 | 0.020133 | 1.4 | 58.84
Neigh | 0.00022388 | 0.0002709 | 0.00032783 | 0.2 | 0.92 Neigh | 0.00022697 | 0.00027376 | 0.00033092 | 0.2 | 0.91
Comm | 0.0022066 | 0.0049043 | 0.0076346 | 2.8 | 16.68 Comm | 0.0026414 | 0.0050641 | 0.0078235 | 2.6 | 16.89
Output | 1.5974e-05 | 1.6928e-05 | 1.9789e-05 | 0.0 | 0.06 Output | 1.502e-05 | 1.6749e-05 | 2.0027e-05 | 0.0 | 0.06
Modify | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.00644 | | | 21.91 Other | | 0.006985 | | | 23.30
Nlocal: 250 ave 305 max 205 min Nlocal: 250 ave 305 max 205 min
Histogram: 1 0 0 0 2 0 0 0 0 1 Histogram: 1 0 0 0 2 0 0 0 0 1

36
examples/indent/log.15Feb16.indent.g++.1 → examples/indent/log.5Oct16.indent.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2d indenter simulation # 2d indenter simulation
dimension 2 dimension 2
@ -57,7 +57,7 @@ fix 5 all enforce2d
thermo 1000 thermo 1000
thermo_modify temp new thermo_modify temp new
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 250 dump.indent #dump 1 all atom 250 dump.indent
@ -108,20 +108,20 @@ Step Temp E_pair E_mol TotEng Press Volume
28000 0.1183178 -3.0017823 0 -2.9006488 1.3477212 474.08453 28000 0.1183178 -3.0017823 0 -2.9006488 1.3477212 474.08453
29000 0.118332 -2.9855957 0 -2.88445 1.4002777 478.49231 29000 0.118332 -2.9855957 0 -2.88445 1.4002777 478.49231
30000 0.11691453 -2.9721091 0 -2.872175 1.6266108 479.0394 30000 0.11691453 -2.9721091 0 -2.872175 1.6266108 479.0394
Loop time of 2.46597 on 1 procs for 30000 steps with 420 atoms Loop time of 2.36919 on 1 procs for 30000 steps with 420 atoms
Performance: 3153322.983 tau/day, 12165.598 timesteps/s Performance: 3282134.431 tau/day, 12662.556 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.8479 | 1.8479 | 1.8479 | 0.0 | 74.94 Pair | 1.7824 | 1.7824 | 1.7824 | 0.0 | 75.23
Neigh | 0.078045 | 0.078045 | 0.078045 | 0.0 | 3.16 Neigh | 0.073035 | 0.073035 | 0.073035 | 0.0 | 3.08
Comm | 0.026873 | 0.026873 | 0.026873 | 0.0 | 1.09 Comm | 0.023414 | 0.023414 | 0.023414 | 0.0 | 0.99
Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01
Modify | 0.44704 | 0.44704 | 0.44704 | 0.0 | 18.13 Modify | 0.42744 | 0.42744 | 0.42744 | 0.0 | 18.04
Other | | 0.06581 | | | 2.67 Other | | 0.06268 | | | 2.65
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -172,20 +172,20 @@ Step Temp E_pair E_mol TotEng Press Volume
58000 0.10703451 -3.04105 0 -2.949561 -0.2673909 482.03847 58000 0.10703451 -3.04105 0 -2.949561 -0.2673909 482.03847
59000 0.11041464 -3.0439806 0 -2.9496023 -0.17616699 481.33957 59000 0.11041464 -3.0439806 0 -2.9496023 -0.17616699 481.33957
60000 0.12014097 -3.05226 0 -2.949568 -0.21176633 481.15213 60000 0.12014097 -3.05226 0 -2.949568 -0.21176633 481.15213
Loop time of 2.13712 on 1 procs for 30000 steps with 420 atoms Loop time of 2.11008 on 1 procs for 30000 steps with 420 atoms
Performance: 3638544.822 tau/day, 14037.596 timesteps/s Performance: 3685166.663 tau/day, 14217.464 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.7832 | 1.7832 | 1.7832 | 0.0 | 83.44 Pair | 1.7612 | 1.7612 | 1.7612 | 0.0 | 83.46
Neigh | 0.074649 | 0.074649 | 0.074649 | 0.0 | 3.49 Neigh | 0.072587 | 0.072587 | 0.072587 | 0.0 | 3.44
Comm | 0.02573 | 0.02573 | 0.02573 | 0.0 | 1.20 Comm | 0.023835 | 0.023835 | 0.023835 | 0.0 | 1.13
Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01
Modify | 0.19673 | 0.19673 | 0.19673 | 0.0 | 9.21 Modify | 0.19556 | 0.19556 | 0.19556 | 0.0 | 9.27
Other | | 0.05655 | | | 2.65 Other | | 0.05669 | | | 2.69
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

42
examples/indent/log.15Feb16.indent.g++.4 → examples/indent/log.5Oct16.indent.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2d indenter simulation # 2d indenter simulation
dimension 2 dimension 2
@ -57,7 +57,7 @@ fix 5 all enforce2d
thermo 1000 thermo 1000
thermo_modify temp new thermo_modify temp new
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445) WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 250 dump.indent #dump 1 all atom 250 dump.indent
@ -108,20 +108,20 @@ Step Temp E_pair E_mol TotEng Press Volume
28000 0.11718062 -2.993818 0 -2.8936565 1.143781 478.94786 28000 0.11718062 -2.993818 0 -2.8936565 1.143781 478.94786
29000 0.10922042 -2.9873887 0 -2.8940313 1.6184815 473.13968 29000 0.10922042 -2.9873887 0 -2.8940313 1.6184815 473.13968
30000 0.11475456 -2.9749758 0 -2.876888 1.8682946 472.49357 30000 0.11475456 -2.9749758 0 -2.876888 1.8682946 472.49357
Loop time of 1.12298 on 4 procs for 30000 steps with 420 atoms Loop time of 1.05783 on 4 procs for 30000 steps with 420 atoms
Performance: 6924409.691 tau/day, 26714.544 timesteps/s Performance: 7350928.409 tau/day, 28360.063 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads 99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.41457 | 0.4817 | 0.52191 | 6.4 | 42.89 Pair | 0.40826 | 0.46628 | 0.5198 | 6.6 | 44.08
Neigh | 0.017548 | 0.01979 | 0.022012 | 1.5 | 1.76 Neigh | 0.017807 | 0.019817 | 0.021682 | 1.1 | 1.87
Comm | 0.22983 | 0.30219 | 0.38513 | 12.2 | 26.91 Comm | 0.22255 | 0.26884 | 0.31893 | 8.2 | 25.41
Output | 0.00051403 | 0.00054651 | 0.00063753 | 0.2 | 0.05 Output | 0.0005722 | 0.00060749 | 0.00070214 | 0.2 | 0.06
Modify | 0.1947 | 0.2007 | 0.20671 | 1.3 | 17.87 Modify | 0.18744 | 0.19364 | 0.20341 | 1.5 | 18.31
Other | | 0.1181 | | | 10.51 Other | | 0.1086 | | | 10.27
Nlocal: 105 ave 115 max 90 min Nlocal: 105 ave 115 max 90 min
Histogram: 1 0 0 0 1 0 0 0 0 2 Histogram: 1 0 0 0 1 0 0 0 0 2
@ -172,20 +172,20 @@ Step Temp E_pair E_mol TotEng Press Volume
58000 0.11858604 -3.0812503 0 -2.9798874 -0.17502776 463.2168 58000 0.11858604 -3.0812503 0 -2.9798874 -0.17502776 463.2168
59000 0.11344551 -3.0768536 0 -2.9798847 -0.32382437 465.29204 59000 0.11344551 -3.0768536 0 -2.9798847 -0.32382437 465.29204
60000 0.11637998 -3.0793607 0 -2.9798836 -0.45942931 466.04868 60000 0.11637998 -3.0793607 0 -2.9798836 -0.45942931 466.04868
Loop time of 0.939672 on 4 procs for 30000 steps with 420 atoms Loop time of 0.87344 on 4 procs for 30000 steps with 420 atoms
Performance: 8275230.111 tau/day, 31926.042 timesteps/s Performance: 8902734.020 tau/day, 34346.968 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads 99.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.40284 | 0.47452 | 0.51851 | 6.7 | 50.50 Pair | 0.38824 | 0.45201 | 0.49914 | 6.9 | 51.75
Neigh | 0.017638 | 0.020592 | 0.023174 | 1.7 | 2.19 Neigh | 0.0175 | 0.020234 | 0.022472 | 1.5 | 2.32
Comm | 0.21243 | 0.28882 | 0.37711 | 12.8 | 30.74 Comm | 0.21322 | 0.26426 | 0.33067 | 10.0 | 30.25
Output | 0.00049996 | 0.00052589 | 0.00059867 | 0.2 | 0.06 Output | 0.00049305 | 0.00051773 | 0.00058699 | 0.2 | 0.06
Modify | 0.052075 | 0.056787 | 0.061078 | 1.7 | 6.04 Modify | 0.04793 | 0.053404 | 0.05745 | 1.8 | 6.11
Other | | 0.09843 | | | 10.47 Other | | 0.08302 | | | 9.50
Nlocal: 105 ave 112 max 98 min Nlocal: 105 ave 112 max 98 min
Histogram: 1 0 1 0 0 0 0 1 0 1 Histogram: 1 0 1 0 0 0 0 1 0 1
@ -198,4 +198,4 @@ Total # of neighbors = 3569
Ave neighs/atom = 8.49762 Ave neighs/atom = 8.49762
Neighbor list builds = 634 Neighbor list builds = 634
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:02 Total wall time: 0:00:01

114
examples/indent/log.15Feb16.indent.min.g++.1 → examples/indent/log.5Oct16.indent.min.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2d indenter simulation with minimization instead of dynamics # 2d indenter simulation with minimization instead of dynamics
dimension 2 dimension 2
@ -72,9 +72,9 @@ Step Temp E_pair E_mol TotEng Press Volume
20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033 20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033
30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033 30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033
35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082 35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082
Loop time of 0.00924516 on 1 procs for 35 steps with 420 atoms Loop time of 0.00874686 on 1 procs for 35 steps with 420 atoms
97.3% CPU use with 1 MPI tasks x no OpenMP threads 102.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -88,12 +88,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0078757 | 0.0078757 | 0.0078757 | 0.0 | 85.19 Pair | 0.0074182 | 0.0074182 | 0.0074182 | 0.0 | 84.81
Neigh | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 4.89 Neigh | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 4.87
Comm | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.87 Comm | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.83
Output | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.25
Modify | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 1.16 Modify | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 1.27
Other | | 0.0007045 | | | 7.62 Other | | 0.0006967 | | | 7.96
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -127,9 +127,9 @@ Step Temp E_pair E_mol TotEng Press Volume
100 0 -3.1812307 0 -3.1805381 -0.15305004 434.96379 100 0 -3.1812307 0 -3.1805381 -0.15305004 434.96379
110 0 -3.1812588 0 -3.1805938 -0.12504604 432.50683 110 0 -3.1812588 0 -3.1805938 -0.12504604 432.50683
111 0 -3.1812728 0 -3.1805961 -0.12407116 432.50683 111 0 -3.1812728 0 -3.1805961 -0.12407116 432.50683
Loop time of 0.0215449 on 1 procs for 76 steps with 420 atoms Loop time of 0.02054 on 1 procs for 76 steps with 420 atoms
102.1% CPU use with 1 MPI tasks x no OpenMP threads 97.4% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -143,12 +143,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.016444 | 0.016444 | 0.016444 | 0.0 | 76.33 Pair | 0.015534 | 0.015534 | 0.015534 | 0.0 | 75.63
Neigh | 0.0022733 | 0.0022733 | 0.0022733 | 0.0 | 10.55 Neigh | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 10.45
Comm | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.91 Comm | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.93
Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.27 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.31
Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 4.49 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 4.65
Other | | 0.001607 | | | 7.46 Other | | 0.001651 | | | 8.04
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -179,9 +179,9 @@ Step Temp E_pair E_mol TotEng Press Volume
180 0 -3.1041304 0 -3.0969544 1.3751461 430.37017 180 0 -3.1041304 0 -3.0969544 1.3751461 430.37017
190 0 -3.1043441 0 -3.0970791 1.392095 430.37017 190 0 -3.1043441 0 -3.0970791 1.392095 430.37017
193 0 -3.1043345 0 -3.0970891 1.3934777 430.37017 193 0 -3.1043345 0 -3.0970891 1.3934777 430.37017
Loop time of 0.022316 on 1 procs for 82 steps with 420 atoms Loop time of 0.0210519 on 1 procs for 82 steps with 420 atoms
103.1% CPU use with 1 MPI tasks x no OpenMP threads 104.5% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -195,12 +195,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.017607 | 0.017607 | 0.017607 | 0.0 | 78.90 Pair | 0.01655 | 0.01655 | 0.01655 | 0.0 | 78.62
Neigh | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 8.12 Neigh | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 7.68
Comm | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.72 Comm | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.77
Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.26 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.26
Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 4.71 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 4.87
Other | | 0.001626 | | | 7.29 Other | | 0.001646 | | | 7.82
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -235,9 +235,9 @@ Step Temp E_pair E_mol TotEng Press Volume
300 0 -3.1107855 0 -3.1043751 1.0663324 470.76888 300 0 -3.1107855 0 -3.1043751 1.0663324 470.76888
310 0 -3.1124671 0 -3.1059633 1.0375877 473.02275 310 0 -3.1124671 0 -3.1059633 1.0375877 473.02275
316 0 -3.1126981 0 -3.1061297 1.0266662 473.02275 316 0 -3.1126981 0 -3.1061297 1.0266662 473.02275
Loop time of 0.0393021 on 1 procs for 123 steps with 420 atoms Loop time of 0.0372601 on 1 procs for 123 steps with 420 atoms
99.2% CPU use with 1 MPI tasks x no OpenMP threads 99.3% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = linesearch alpha is zero Stopping criterion = linesearch alpha is zero
@ -251,12 +251,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.030668 | 0.030668 | 0.030668 | 0.0 | 78.03 Pair | 0.028822 | 0.028822 | 0.028822 | 0.0 | 77.35
Neigh | 0.0037498 | 0.0037498 | 0.0037498 | 0.0 | 9.54 Neigh | 0.0035007 | 0.0035007 | 0.0035007 | 0.0 | 9.40
Comm | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.86 Comm | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.85
Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.22 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.22
Modify | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 4.50 Modify | 0.0017815 | 0.0017815 | 0.0017815 | 0.0 | 4.78
Other | | 0.002692 | | | 6.85 Other | | 0.002757 | | | 7.40
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -294,9 +294,9 @@ Step Temp E_pair E_mol TotEng Press Volume
450 0 -3.0420658 0 -3.0294992 1.6461313 493.96169 450 0 -3.0420658 0 -3.0294992 1.6461313 493.96169
460 0 -3.0443144 0 -3.0312966 1.6701433 493.56812 460 0 -3.0443144 0 -3.0312966 1.6701433 493.56812
465 0 -3.0444584 0 -3.0313908 1.6713796 493.56812 465 0 -3.0444584 0 -3.0313908 1.6713796 493.56812
Loop time of 0.0470922 on 1 procs for 149 steps with 420 atoms Loop time of 0.0447221 on 1 procs for 149 steps with 420 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads 96.1% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = linesearch alpha is zero Stopping criterion = linesearch alpha is zero
@ -310,12 +310,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.036967 | 0.036967 | 0.036967 | 0.0 | 78.50 Pair | 0.034669 | 0.034669 | 0.034669 | 0.0 | 77.52
Neigh | 0.004194 | 0.004194 | 0.004194 | 0.0 | 8.91 Neigh | 0.0041096 | 0.0041096 | 0.0041096 | 0.0 | 9.19
Comm | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.80 Comm | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.87
Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.23 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.24
Modify | 0.002212 | 0.002212 | 0.002212 | 0.0 | 4.70 Modify | 0.0021372 | 0.0021372 | 0.0021372 | 0.0 | 4.78
Other | | 0.003238 | | | 6.88 Other | | 0.00331 | | | 7.40
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -357,9 +357,9 @@ Step Temp E_pair E_mol TotEng Press Volume
640 0 -3.0778611 0 -3.0710808 1.1946248 520.31492 640 0 -3.0778611 0 -3.0710808 1.1946248 520.31492
650 0 -3.0781525 0 -3.0715363 1.2031624 520.31492 650 0 -3.0781525 0 -3.0715363 1.2031624 520.31492
651 0 -3.0781525 0 -3.0715363 1.2031624 520.31492 651 0 -3.0781525 0 -3.0715363 1.2031624 520.31492
Loop time of 0.057997 on 1 procs for 186 steps with 420 atoms Loop time of 0.055048 on 1 procs for 186 steps with 420 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = linesearch alpha is zero Stopping criterion = linesearch alpha is zero
@ -373,12 +373,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.045592 | 0.045592 | 0.045592 | 0.0 | 78.61 Pair | 0.042811 | 0.042811 | 0.042811 | 0.0 | 77.77
Neigh | 0.0050173 | 0.0050173 | 0.0050173 | 0.0 | 8.65 Neigh | 0.0048847 | 0.0048847 | 0.0048847 | 0.0 | 8.87
Comm | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.90 Comm | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.90
Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.25 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.24
Modify | 0.0027096 | 0.0027096 | 0.0027096 | 0.0 | 4.67 Modify | 0.0026782 | 0.0026782 | 0.0026782 | 0.0 | 4.87
Other | | 0.004013 | | | 6.92 Other | | 0.004047 | | | 7.35
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -415,9 +415,9 @@ Step Temp E_pair E_mol TotEng Press Volume
780 0 -3.065994 0 -3.0566273 1.931796 521.52157 780 0 -3.065994 0 -3.0566273 1.931796 521.52157
790 0 -3.0675084 0 -3.0577936 1.9283059 520.99202 790 0 -3.0675084 0 -3.0577936 1.9283059 520.99202
799 0 -3.0677005 0 -3.057959 1.9288603 520.99202 799 0 -3.0677005 0 -3.057959 1.9288603 520.99202
Loop time of 0.046221 on 1 procs for 148 steps with 420 atoms Loop time of 0.043978 on 1 procs for 148 steps with 420 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = linesearch alpha is zero Stopping criterion = linesearch alpha is zero
@ -431,12 +431,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.036542 | 0.036542 | 0.036542 | 0.0 | 79.06 Pair | 0.034369 | 0.034369 | 0.034369 | 0.0 | 78.15
Neigh | 0.0038009 | 0.0038009 | 0.0038009 | 0.0 | 8.22 Neigh | 0.0036526 | 0.0036526 | 0.0036526 | 0.0 | 8.31
Comm | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.84 Comm | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.89
Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.21 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.21
Modify | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 4.75 Modify | 0.0021935 | 0.0021935 | 0.0021935 | 0.0 | 4.99
Other | | 0.003194 | | | 6.91 Other | | 0.00328 | | | 7.46
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

114
examples/indent/log.15Feb16.indent.min.g++.4 → examples/indent/log.5Oct16.indent.min.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2d indenter simulation with minimization instead of dynamics # 2d indenter simulation with minimization instead of dynamics
dimension 2 dimension 2
@ -72,9 +72,9 @@ Step Temp E_pair E_mol TotEng Press Volume
20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033 20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033
30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033 30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033
35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082 35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082
Loop time of 0.00339699 on 4 procs for 35 steps with 420 atoms Loop time of 0.00329685 on 4 procs for 35 steps with 420 atoms
95.7% CPU use with 4 MPI tasks x no OpenMP threads 75.8% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -88,12 +88,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0019855 | 0.002022 | 0.0020628 | 0.1 | 59.52 Pair | 0.0018942 | 0.0019329 | 0.0019758 | 0.1 | 58.63
Neigh | 0.00012016 | 0.00012463 | 0.00012922 | 0.0 | 3.67 Neigh | 0.00011587 | 0.000121 | 0.00012612 | 0.0 | 3.67
Comm | 0.00034857 | 0.00041682 | 0.00048089 | 0.3 | 12.27 Comm | 0.00034523 | 0.00040966 | 0.00046587 | 0.3 | 12.43
Output | 3.7909e-05 | 4.0412e-05 | 4.6968e-05 | 0.1 | 1.19 Output | 4.3869e-05 | 4.667e-05 | 5.2929e-05 | 0.1 | 1.42
Modify | 3.2663e-05 | 3.8743e-05 | 4.4823e-05 | 0.1 | 1.14 Modify | 2.4796e-05 | 3.7432e-05 | 5.0306e-05 | 0.2 | 1.14
Other | | 0.0007544 | | | 22.21 Other | | 0.0007492 | | | 22.73
Nlocal: 105 ave 111 max 99 min Nlocal: 105 ave 111 max 99 min
Histogram: 1 1 0 0 0 0 0 0 1 1 Histogram: 1 1 0 0 0 0 0 0 1 1
@ -127,9 +127,9 @@ Step Temp E_pair E_mol TotEng Press Volume
100 0 -3.1812307 0 -3.1805381 -0.15305002 434.96379 100 0 -3.1812307 0 -3.1805381 -0.15305002 434.96379
110 0 -3.1812588 0 -3.1805938 -0.12504601 432.50683 110 0 -3.1812588 0 -3.1805938 -0.12504601 432.50683
111 0 -3.1812728 0 -3.1805961 -0.12407115 432.50683 111 0 -3.1812728 0 -3.1805961 -0.12407115 432.50683
Loop time of 0.00934356 on 4 procs for 76 steps with 420 atoms Loop time of 0.00908947 on 4 procs for 76 steps with 420 atoms
91.0% CPU use with 4 MPI tasks x no OpenMP threads 96.2% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -143,12 +143,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0039222 | 0.0042289 | 0.0045605 | 0.5 | 45.26 Pair | 0.0037253 | 0.0040306 | 0.0043435 | 0.5 | 44.34
Neigh | 0.00056624 | 0.00060999 | 0.00065136 | 0.2 | 6.53 Neigh | 0.00058532 | 0.00061685 | 0.00064421 | 0.1 | 6.79
Comm | 0.0011964 | 0.0017179 | 0.0022454 | 1.1 | 18.39 Comm | 0.0012383 | 0.0015994 | 0.0019143 | 0.8 | 17.60
Output | 0.00011611 | 0.0001232 | 0.000139 | 0.1 | 1.32 Output | 0.00012493 | 0.0001325 | 0.00015235 | 0.1 | 1.46
Modify | 0.00025821 | 0.00028563 | 0.0003078 | 0.1 | 3.06 Modify | 0.00026274 | 0.00028539 | 0.00030255 | 0.1 | 3.14
Other | | 0.002378 | | | 25.45 Other | | 0.002425 | | | 26.68
Nlocal: 105 ave 111 max 99 min Nlocal: 105 ave 111 max 99 min
Histogram: 1 1 0 0 0 0 0 0 1 1 Histogram: 1 1 0 0 0 0 0 0 1 1
@ -179,9 +179,9 @@ Step Temp E_pair E_mol TotEng Press Volume
180 0 -3.1041304 0 -3.0969544 1.3751455 430.37021 180 0 -3.1041304 0 -3.0969544 1.3751455 430.37021
190 0 -3.1043441 0 -3.0970791 1.3920926 430.37021 190 0 -3.1043441 0 -3.0970791 1.3920926 430.37021
193 0 -3.1043346 0 -3.0970891 1.3934753 430.37021 193 0 -3.1043346 0 -3.0970891 1.3934753 430.37021
Loop time of 0.0095458 on 4 procs for 82 steps with 420 atoms Loop time of 0.00948715 on 4 procs for 82 steps with 420 atoms
94.3% CPU use with 4 MPI tasks x no OpenMP threads 100.1% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -195,12 +195,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0040784 | 0.0045295 | 0.00495 | 0.6 | 47.45 Pair | 0.0037739 | 0.0042151 | 0.0046482 | 0.6 | 44.43
Neigh | 0.00041556 | 0.00045681 | 0.0004952 | 0.2 | 4.79 Neigh | 0.00041008 | 0.0004425 | 0.00048161 | 0.1 | 4.66
Comm | 0.0011504 | 0.0016876 | 0.0022304 | 1.2 | 17.68 Comm | 0.0013449 | 0.0018466 | 0.0023468 | 1.1 | 19.46
Output | 0.00012088 | 0.00012857 | 0.000144 | 0.1 | 1.35 Output | 0.00012422 | 0.00013196 | 0.00015044 | 0.1 | 1.39
Modify | 0.00027156 | 0.00029528 | 0.00032377 | 0.1 | 3.09 Modify | 0.00026131 | 0.00028855 | 0.00030518 | 0.1 | 3.04
Other | | 0.002448 | | | 25.65 Other | | 0.002563 | | | 27.01
Nlocal: 105 ave 112 max 98 min Nlocal: 105 ave 112 max 98 min
Histogram: 1 0 1 0 0 0 0 1 0 1 Histogram: 1 0 1 0 0 0 0 1 0 1
@ -235,9 +235,9 @@ Step Temp E_pair E_mol TotEng Press Volume
300 0 -3.1109522 0 -3.1046995 1.064904 470.50807 300 0 -3.1109522 0 -3.1046995 1.064904 470.50807
310 0 -3.1123989 0 -3.105985 1.0430839 470.40952 310 0 -3.1123989 0 -3.105985 1.0430839 470.40952
313 0 -3.1125022 0 -3.1060453 1.0390872 470.40952 313 0 -3.1125022 0 -3.1060453 1.0390872 470.40952
Loop time of 0.0165539 on 4 procs for 120 steps with 420 atoms Loop time of 0.016437 on 4 procs for 120 steps with 420 atoms
92.1% CPU use with 4 MPI tasks x no OpenMP threads 95.8% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = linesearch alpha is zero Stopping criterion = linesearch alpha is zero
@ -251,12 +251,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0066144 | 0.0077118 | 0.0089424 | 1.2 | 46.59 Pair | 0.0060949 | 0.0071945 | 0.008219 | 1.2 | 43.77
Neigh | 0.0008266 | 0.00094324 | 0.0010567 | 0.3 | 5.70 Neigh | 0.00081253 | 0.00092614 | 0.0010352 | 0.3 | 5.63
Comm | 0.0018625 | 0.0032995 | 0.0045738 | 2.2 | 19.93 Comm | 0.0022275 | 0.0035025 | 0.0047491 | 2.1 | 21.31
Output | 0.00018287 | 0.00019288 | 0.00021982 | 0.1 | 1.17 Output | 0.00018907 | 0.00019854 | 0.00022316 | 0.1 | 1.21
Modify | 0.00045705 | 0.00051093 | 0.00056267 | 0.2 | 3.09 Modify | 0.00045967 | 0.00049853 | 0.0005331 | 0.1 | 3.03
Other | | 0.003896 | | | 23.53 Other | | 0.004117 | | | 25.05
Nlocal: 105 ave 123 max 90 min Nlocal: 105 ave 123 max 90 min
Histogram: 2 0 0 0 0 0 0 0 1 1 Histogram: 2 0 0 0 0 0 0 0 1 1
@ -289,9 +289,9 @@ Step Temp E_pair E_mol TotEng Press Volume
400 0 -3.0098108 0 -2.9963408 2.0798685 490.87751 400 0 -3.0098108 0 -2.9963408 2.0798685 490.87751
410 0 -3.0142937 0 -3.0017605 2.0015139 491.52711 410 0 -3.0142937 0 -3.0017605 2.0015139 491.52711
417 0 -3.0148998 0 -3.0024932 1.9909706 492.48053 417 0 -3.0148998 0 -3.0024932 1.9909706 492.48053
Loop time of 0.0134063 on 4 procs for 104 steps with 420 atoms Loop time of 0.0132418 on 4 procs for 104 steps with 420 atoms
95.1% CPU use with 4 MPI tasks x no OpenMP threads 94.4% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -305,12 +305,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0046661 | 0.0059155 | 0.0071743 | 1.5 | 44.13 Pair | 0.0043645 | 0.0054896 | 0.0065427 | 1.4 | 41.46
Neigh | 0.00073218 | 0.00090402 | 0.0010717 | 0.5 | 6.74 Neigh | 0.00071716 | 0.00088716 | 0.0010509 | 0.5 | 6.70
Comm | 0.001442 | 0.0029395 | 0.0044417 | 2.5 | 21.93 Comm | 0.0017078 | 0.0030243 | 0.0044179 | 2.3 | 22.84
Output | 0.00014901 | 0.00015819 | 0.00018287 | 0.1 | 1.18 Output | 0.00015879 | 0.00016719 | 0.00018978 | 0.1 | 1.26
Modify | 0.0003469 | 0.00039375 | 0.0004406 | 0.2 | 2.94 Modify | 0.00033998 | 0.00038028 | 0.00042176 | 0.2 | 2.87
Other | | 0.003095 | | | 23.09 Other | | 0.003293 | | | 24.87
Nlocal: 105 ave 121 max 89 min Nlocal: 105 ave 121 max 89 min
Histogram: 2 0 0 0 0 0 0 0 0 2 Histogram: 2 0 0 0 0 0 0 0 0 2
@ -352,9 +352,9 @@ Step Temp E_pair E_mol TotEng Press Volume
590 0 -3.114722 0 -3.1095528 0.90665975 515.99746 590 0 -3.114722 0 -3.1095528 0.90665975 515.99746
600 0 -3.1149189 0 -3.1096744 0.88783587 515.99746 600 0 -3.1149189 0 -3.1096744 0.88783587 515.99746
605 0 -3.1149612 0 -3.1097106 0.88187936 515.99746 605 0 -3.1149612 0 -3.1097106 0.88187936 515.99746
Loop time of 0.0259686 on 4 procs for 188 steps with 420 atoms Loop time of 0.0257494 on 4 procs for 188 steps with 420 atoms
100.1% CPU use with 4 MPI tasks x no OpenMP threads 98.0% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = linesearch alpha is zero Stopping criterion = linesearch alpha is zero
@ -368,12 +368,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0087585 | 0.011606 | 0.014545 | 2.6 | 44.69 Pair | 0.0080748 | 0.010793 | 0.013608 | 2.6 | 41.91
Neigh | 0.00098324 | 0.0012714 | 0.0015543 | 0.8 | 4.90 Neigh | 0.000983 | 0.0012598 | 0.0015397 | 0.8 | 4.89
Comm | 0.0028691 | 0.006242 | 0.0094991 | 4.1 | 24.04 Comm | 0.003365 | 0.0064785 | 0.0095432 | 3.8 | 25.16
Output | 0.00028014 | 0.00029546 | 0.00033355 | 0.1 | 1.14 Output | 0.0002985 | 0.00031477 | 0.00035667 | 0.1 | 1.22
Modify | 0.00066638 | 0.00077331 | 0.00089598 | 0.4 | 2.98 Modify | 0.00062346 | 0.0007531 | 0.00086522 | 0.4 | 2.92
Other | | 0.005781 | | | 22.26 Other | | 0.00615 | | | 23.89
Nlocal: 105 ave 125 max 84 min Nlocal: 105 ave 125 max 84 min
Histogram: 2 0 0 0 0 0 0 0 0 2 Histogram: 2 0 0 0 0 0 0 0 0 2
@ -408,9 +408,9 @@ Step Temp E_pair E_mol TotEng Press Volume
710 0 -3.0738836 0 -3.0635305 1.6674853 516.40455 710 0 -3.0738836 0 -3.0635305 1.6674853 516.40455
720 0 -3.0744809 0 -3.0640016 1.6430059 516.40455 720 0 -3.0744809 0 -3.0640016 1.6430059 516.40455
729 0 -3.074692 0 -3.0641622 1.6351234 517.12194 729 0 -3.074692 0 -3.0641622 1.6351234 517.12194
Loop time of 0.0175288 on 4 procs for 124 steps with 420 atoms Loop time of 0.017405 on 4 procs for 124 steps with 420 atoms
99.8% CPU use with 4 MPI tasks x no OpenMP threads 97.7% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = linesearch alpha is zero Stopping criterion = linesearch alpha is zero
@ -424,12 +424,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0053589 | 0.0078858 | 0.010479 | 2.7 | 44.99 Pair | 0.0049167 | 0.0073144 | 0.0095913 | 2.7 | 42.02
Neigh | 0.00037146 | 0.00052333 | 0.00067759 | 0.6 | 2.99 Neigh | 0.00037408 | 0.00051659 | 0.00065827 | 0.6 | 2.97
Comm | 0.0017581 | 0.0046017 | 0.0073204 | 3.9 | 26.25 Comm | 0.0021894 | 0.0047411 | 0.0072858 | 3.6 | 27.24
Output | 0.00017619 | 0.00018531 | 0.00021076 | 0.1 | 1.06 Output | 0.00018907 | 0.0001967 | 0.00021863 | 0.1 | 1.13
Modify | 0.00044012 | 0.00054049 | 0.00064754 | 0.4 | 3.08 Modify | 0.00040865 | 0.00051677 | 0.00060606 | 0.4 | 2.97
Other | | 0.003792 | | | 21.63 Other | | 0.004119 | | | 23.67
Nlocal: 105 ave 131 max 78 min Nlocal: 105 ave 131 max 78 min
Histogram: 2 0 0 0 0 0 0 0 0 2 Histogram: 2 0 0 0 0 0 0 0 0 2

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examples/meam/log.15Feb16.meam.shear.icc.1
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@ -1,196 +0,0 @@
LAMMPS (15 Feb 2016)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
1 by 1 by 1 MPI processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style meam
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
Reading potential file library.meam with DATE: 2012-06-29
Reading potential file Ni.meam with DATE: 2007-06-11
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
timestep 0.001
run 100
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.3
ghost atom cutoff = 4.3
binsize = 2.15 -> bins = 27 17 5
Memory usage per processor = 8.55725 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
25 222.78953 -8188.1215 0 -8148.2941 9095.9008 19547.02
50 300 -8149.7654 0 -8096.1353 10633.141 19684.382
75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745
100 300 -8173.6884 0 -8120.0584 5952.521 19886.589
Loop time of 1.81808 on 1 procs for 100 steps with 1912 atoms
Performance: 4.752 ns/day, 5.050 hours/ns, 55.003 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.7962 | 1.7962 | 1.7962 | 0.0 | 98.80
Neigh | 0.014991 | 0.014991 | 0.014991 | 0.0 | 0.82
Comm | 0.0016303 | 0.0016303 | 0.0016303 | 0.0 | 0.09
Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00
Modify | 0.0041728 | 0.0041728 | 0.0041728 | 0.0 | 0.23
Other | | 0.001022 | | | 0.06
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1672 ave 1672 max 1672 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23806 ave 23806 max 23806 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 47612 ave 47612 max 47612 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 47612
Ave neighs/atom = 24.9017
Neighbor list builds = 5
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
#dump 1 all atom 500 dump.meam.shear
#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify 2 pad 4
#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify 3 pad 4
thermo 100
thermo_modify temp new2d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
reset_timestep 0
run 3000
Memory usage per processor = 8.73384 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300.50853 -8173.6884 0 -8137.8874 4992.9811 19894.297
100 292.0799 -8177.7235 0 -8142.9266 2566.6872 19871.516
200 306.71233 -8177.1504 0 -8140.6103 872.78764 20047.2
300 295.7806 -8172.9505 0 -8137.7127 -1053.769 20091.657
400 309.18439 -8169.6374 0 -8132.8028 -1784.5443 20122.178
500 304.51122 -8163.9147 0 -8127.6369 -160.26993 20183.44
600 300 -8158.55 0 -8122.8096 1555.2344 20279.887
700 304.32794 -8149.4746 0 -8113.2185 3700.5984 20430.504
800 304.79621 -8138.8368 0 -8102.5249 3721.6015 20510.74
900 303.87706 -8128.16 0 -8091.9576 4387.1435 20638.992
1000 300 -8113.4908 0 -8077.7503 6186.7018 20755.029
1100 306.13486 -8097.1731 0 -8060.7018 8904.6621 20879.616
1200 309.15669 -8081.8589 0 -8045.0276 10523.683 20996.875
1300 304.48415 -8064.5597 0 -8028.2851 10063.03 21126.348
1400 300 -8046.7607 0 -8011.0203 10972.459 21238.721
1500 300 -8041.3546 0 -8005.6142 11939.555 21374.301
1600 309.60207 -8035.2265 0 -7998.3422 11340.176 21530.099
1700 300 -8029.1685 0 -7993.4281 11298.745 21635.488
1800 300 -8034.2271 0 -7998.4867 9629.3065 21738.292
1900 307.84886 -8037.1066 0 -8000.4311 6166.9669 21857.993
2000 307.82172 -8029.9182 0 -7993.246 3178.6607 22013.016
2100 300 -8032.5982 0 -7996.8578 1354.4696 22107.168
2200 300 -8040.9505 0 -8005.2101 1872.6686 22231.755
2300 300 -8044.4439 0 -8008.7035 3214.7865 22355.121
2400 304.60017 -8038.5216 0 -8002.2331 5092.8026 22477.266
2500 308.48504 -8034.0394 0 -7997.2881 7280.4765 22596.967
2600 308.46083 -8037.9984 0 -8001.25 9860.0578 22717.89
2700 305.72597 -8038.4481 0 -8002.0255 10620.389 22837.592
2800 308.33801 -8043.0579 0 -8006.3241 8184.9538 22957.293
2900 300 -8042.671 0 -8006.9306 6691.6548 23085.545
3000 305.66039 -8041.7651 0 -8005.3503 3816.3815 23204.025
Loop time of 57.0164 on 1 procs for 3000 steps with 1912 atoms
Performance: 4.546 ns/day, 5.279 hours/ns, 52.616 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 56.168 | 56.168 | 56.168 | 0.0 | 98.51
Neigh | 0.64021 | 0.64021 | 0.64021 | 0.0 | 1.12
Comm | 0.051842 | 0.051842 | 0.051842 | 0.0 | 0.09
Output | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.00
Modify | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.22
Other | | 0.03095 | | | 0.05
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1662 ave 1662 max 1662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23535 ave 23535 max 23535 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 47070 ave 47070 max 47070 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 47070
Ave neighs/atom = 24.6182
Neighbor list builds = 223
Dangerous builds = 0
Total wall time: 0:00:58

196
examples/meam/log.15Feb16.meam.shear.icc.4
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@ -1,196 +0,0 @@
LAMMPS (15 Feb 2016)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
2 by 2 by 1 MPI processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style meam
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
Reading potential file library.meam with DATE: 2012-06-29
Reading potential file Ni.meam with DATE: 2007-06-11
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
timestep 0.001
run 100
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.3
ghost atom cutoff = 4.3
binsize = 2.15 -> bins = 27 17 5
Memory usage per processor = 7.74146 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
25 221.59546 -8187.6813 0 -8148.0673 9100.4509 19547.02
50 300 -8150.0685 0 -8096.4384 10317.407 19685.743
75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814
100 300 -8176.5141 0 -8122.884 4162.2559 19873.327
Loop time of 0.491613 on 4 procs for 100 steps with 1912 atoms
Performance: 17.575 ns/day, 1.366 hours/ns, 203.412 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.4688 | 0.47596 | 0.48111 | 0.7 | 96.82
Neigh | 0.003762 | 0.003863 | 0.0039828 | 0.2 | 0.79
Comm | 0.0044096 | 0.0096632 | 0.016901 | 5.3 | 1.97
Output | 0.00011063 | 0.0001418 | 0.00019789 | 0.3 | 0.03
Modify | 0.001152 | 0.0011944 | 0.0012844 | 0.2 | 0.24
Other | | 0.0007868 | | | 0.16
Nlocal: 478 ave 492 max 465 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 809 ave 822 max 795 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 5916 ave 6133 max 5658 min
Histogram: 1 0 0 1 0 0 0 0 1 1
FullNghs: 11832 ave 12277 max 11299 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Total # of neighbors = 47328
Ave neighs/atom = 24.7531
Neighbor list builds = 5
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
#dump 1 all atom 500 dump.meam.shear
#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify 2 pad 4
#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify 3 pad 4
thermo 100
thermo_modify temp new2d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
reset_timestep 0
run 3000
Memory usage per processor = 7.78572 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 295.42794 -8176.5141 0 -8141.3183 3169.3113 19886.93
100 292.02876 -8176.5475 0 -8141.7567 -826.45881 19918.758
200 306.10676 -8176.7837 0 -8140.3158 -1371.1065 19948.794
300 300 -8172.6378 0 -8136.8974 -1736.2602 20086.712
400 306.48529 -8168.4581 0 -8131.9451 -957.8783 20111.985
500 309.89005 -8166.3097 0 -8129.391 -1024.7828 20200.517
600 302.35862 -8157.8008 0 -8121.7794 540.69714 20316.092
700 292.46062 -8149.9463 0 -8115.1041 1709.248 20448.424
800 306.03297 -8139.326 0 -8102.8669 4197.3195 20522.955
900 302.01714 -8127.2712 0 -8091.2905 6337.0018 20634.106
1000 300 -8112.4155 0 -8076.675 7383.2425 20759.915
1100 303.06207 -8097.0321 0 -8060.9268 7921.3464 20879.616
1200 300.99295 -8079.4118 0 -8043.5531 10534.001 20995.654
1300 300 -8065.6269 0 -8029.8865 10683.83 21125.127
1400 300 -8050.6108 0 -8014.8704 9586.4761 21255.821
1500 300 -8041.9686 0 -8006.2281 9655.7305 21365.751
1600 308.48003 -8031.9004 0 -7995.1497 10878.457 21496.446
1700 300 -8018.8868 0 -7983.1463 11313.287 21610.04
1800 300 -8011.8184 0 -7976.0779 11545.113 21730.963
1900 300 -8008.9215 0 -7973.1811 9196.3325 21861.658
2000 300 -8013.4567 0 -7977.7163 5843.9738 21977.695
2100 300 -8023.8599 0 -7988.1195 1292.526 22107.168
2200 300 -8036.0201 0 -8000.2797 711.97062 22221.984
2300 300 -8041.9948 0 -8006.2544 898.57229 22344.128
2400 300 -8048.658 0 -8012.9175 -389.36413 22478.487
2500 300 -8050.0812 0 -8014.3408 -1981.1849 22592.082
2600 307.46028 -8046.847 0 -8010.2178 -2034.1541 22713.005
2700 293.56734 -8041.2081 0 -8006.2341 -2496.4019 22837.592
2800 295.42272 -8035.3079 0 -8000.1128 -1331.5373 22953.629
2900 300 -8033.3512 0 -7997.6107 -2171.4081 23089.209
3000 300 -8029.6279 0 -7993.8875 -672.58255 23197.918
Loop time of 15.7189 on 4 procs for 3000 steps with 1912 atoms
Performance: 16.490 ns/day, 1.455 hours/ns, 190.853 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 15.034 | 15.188 | 15.303 | 2.8 | 96.62
Neigh | 0.16167 | 0.16592 | 0.17044 | 0.8 | 1.06
Comm | 0.19007 | 0.30646 | 0.46393 | 20.5 | 1.95
Output | 0.00079918 | 0.00091255 | 0.0012419 | 0.6 | 0.01
Modify | 0.033848 | 0.035817 | 0.037596 | 0.8 | 0.23
Other | | 0.02219 | | | 0.14
Nlocal: 478 ave 515 max 444 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 786.25 ave 835 max 748 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs: 5779.5 ave 6212 max 5416 min
Histogram: 1 0 1 0 0 1 0 0 0 1
FullNghs: 11559 ave 12371 max 10859 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 46236
Ave neighs/atom = 24.182
Neighbor list builds = 221
Dangerous builds = 0
Total wall time: 0:00:16

22
examples/meam/log.15Feb16.meam.icc.1 → examples/meam/log.5Oct16.meam.icc.1
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@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Test of MEAM potential for SiC system # Test of MEAM potential for SiC system
units metal units metal
@ -40,7 +40,7 @@ Neighbor list info ...
master list distance cutoff = 4.3 master list distance cutoff = 4.3
ghost atom cutoff = 4.3 ghost atom cutoff = 4.3
binsize = 2.15 -> bins = 6 6 6 binsize = 2.15 -> bins = 6 6 6
Memory usage per processor = 6.89445 Mbytes Memory usage per processor = 7.39054 Mbytes
Step Temp E_pair E_mol TotEng Press Step Temp E_pair E_mol TotEng Press
0 0 -636.38121 0 -636.38121 -76571.819 0 0 -636.38121 0 -636.38121 -76571.819
10 1807.8862 -666.21959 0 -636.54126 -150571.49 10 1807.8862 -666.21959 0 -636.54126 -150571.49
@ -53,20 +53,20 @@ Step Temp E_pair E_mol TotEng Press
80 2126.0903 -671.43755 0 -636.53557 -97475.831 80 2126.0903 -671.43755 0 -636.53557 -97475.831
90 2065.755 -670.4349 0 -636.52338 -95858.837 90 2065.755 -670.4349 0 -636.52338 -95858.837
100 2051.4553 -670.20799 0 -636.53122 -107068.9 100 2051.4553 -670.20799 0 -636.53122 -107068.9
Loop time of 0.0991108 on 1 procs for 100 steps with 128 atoms Loop time of 0.094512 on 1 procs for 100 steps with 128 atoms
Performance: 87.175 ns/day, 0.275 hours/ns, 1008.971 timesteps/s Performance: 91.417 ns/day, 0.263 hours/ns, 1058.067 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.4% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.09579 | 0.09579 | 0.09579 | 0.0 | 96.65 Pair | 0.091268 | 0.091268 | 0.091268 | 0.0 | 96.57
Neigh | 0.0022409 | 0.0022409 | 0.0022409 | 0.0 | 2.26 Neigh | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 2.31
Comm | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.59 Comm | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.63
Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.10 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.10
Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.29 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.26
Other | | 0.0001168 | | | 0.12 Other | | 0.000128 | | | 0.14
Nlocal: 128 ave 128 max 128 min Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

22
examples/meam/log.15Feb16.meam.icc.4 → examples/meam/log.5Oct16.meam.icc.4
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@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# Test of MEAM potential for SiC system # Test of MEAM potential for SiC system
units metal units metal
@ -40,7 +40,7 @@ Neighbor list info ...
master list distance cutoff = 4.3 master list distance cutoff = 4.3
ghost atom cutoff = 4.3 ghost atom cutoff = 4.3
binsize = 2.15 -> bins = 6 6 6 binsize = 2.15 -> bins = 6 6 6
Memory usage per processor = 6.82006 Mbytes Memory usage per processor = 7.319 Mbytes
Step Temp E_pair E_mol TotEng Press Step Temp E_pair E_mol TotEng Press
0 0 -636.38121 0 -636.38121 -76571.819 0 0 -636.38121 0 -636.38121 -76571.819
10 1807.8862 -666.21959 0 -636.54126 -150571.49 10 1807.8862 -666.21959 0 -636.54126 -150571.49
@ -53,20 +53,20 @@ Step Temp E_pair E_mol TotEng Press
80 2126.0903 -671.43755 0 -636.53557 -97475.831 80 2126.0903 -671.43755 0 -636.53557 -97475.831
90 2065.755 -670.4349 0 -636.52338 -95858.837 90 2065.755 -670.4349 0 -636.52338 -95858.837
100 2051.4553 -670.20799 0 -636.53122 -107068.9 100 2051.4553 -670.20799 0 -636.53122 -107068.9
Loop time of 0.0386363 on 4 procs for 100 steps with 128 atoms Loop time of 0.0350628 on 4 procs for 100 steps with 128 atoms
Performance: 223.624 ns/day, 0.107 hours/ns, 2588.242 timesteps/s Performance: 246.415 ns/day, 0.097 hours/ns, 2852.026 timesteps/s
99.0% CPU use with 4 MPI tasks x no OpenMP threads 98.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.034338 | 0.034685 | 0.0351 | 0.1 | 89.77 Pair | 0.030952 | 0.031776 | 0.032203 | 0.3 | 90.63
Neigh | 0.00057364 | 0.00061846 | 0.00071192 | 0.2 | 1.60 Neigh | 0.00058937 | 0.00061423 | 0.00063896 | 0.1 | 1.75
Comm | 0.0023026 | 0.0027502 | 0.003161 | 0.6 | 7.12 Comm | 0.0018125 | 0.0022421 | 0.0030777 | 1.1 | 6.39
Output | 0.00025105 | 0.00029814 | 0.00041199 | 0.4 | 0.77 Output | 0.00018525 | 0.00019765 | 0.00021911 | 0.1 | 0.56
Modify | 8.9169e-05 | 0.00010341 | 0.00012875 | 0.1 | 0.27 Modify | 8.0585e-05 | 9.0539e-05 | 9.7752e-05 | 0.1 | 0.26
Other | | 0.0001808 | | | 0.47 Other | | 0.0001422 | | | 0.41
Nlocal: 32 ave 36 max 30 min Nlocal: 32 ave 36 max 30 min
Histogram: 1 2 0 0 0 0 0 0 0 1 Histogram: 1 2 0 0 0 0 0 0 0 1

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LAMMPS (5 Oct 2016)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
1 by 1 by 1 MPI processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style meam
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
Reading potential file library.meam with DATE: 2012-06-29
Reading potential file Ni.meam with DATE: 2007-06-11
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
timestep 0.001
run 100
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.3
ghost atom cutoff = 4.3
binsize = 2.15 -> bins = 27 17 5
Memory usage per processor = 8.55725 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
25 222.78953 -8188.1215 0 -8148.2941 9095.9008 19547.02
50 300 -8149.7654 0 -8096.1353 10633.141 19684.382
75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745
100 300 -8173.6884 0 -8120.0584 5952.521 19886.589
Loop time of 1.72323 on 1 procs for 100 steps with 1912 atoms
Performance: 5.014 ns/day, 4.787 hours/ns, 58.031 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.7026 | 1.7026 | 1.7026 | 0.0 | 98.80
Neigh | 0.014496 | 0.014496 | 0.014496 | 0.0 | 0.84
Comm | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 0.09
Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00
Modify | 0.0034628 | 0.0034628 | 0.0034628 | 0.0 | 0.20
Other | | 0.00101 | | | 0.06
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1672 ave 1672 max 1672 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23806 ave 23806 max 23806 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 47612 ave 47612 max 47612 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 47612
Ave neighs/atom = 24.9017
Neighbor list builds = 5
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
#dump 1 all atom 500 dump.meam.shear
#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify 2 pad 4
#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify 3 pad 4
thermo 100
thermo_modify temp new2d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
reset_timestep 0
run 3000
Memory usage per processor = 8.73384 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300.39988 -8173.6884 0 -8137.8874 4992.9811 19894.297
100 292.06374 -8177.7096 0 -8142.9021 2568.3762 19871.53
200 306.69894 -8177.1357 0 -8140.584 874.24259 20047.24
300 295.68229 -8172.9213 0 -8137.6825 -1049.0836 20091.759
400 308.99958 -8169.6355 0 -8132.8096 -1785.9335 20121.698
500 303.85723 -8163.984 0 -8127.7709 -150.56268 20183.813
600 300 -8157.7632 0 -8122.0099 1492.5742 20279.887
700 300 -8148.1328 0 -8112.3794 3506.9234 20435.302
800 300 -8139.1821 0 -8103.4288 3628.3957 20509.519
900 305.03425 -8126.7734 0 -8090.4201 5316.2206 20638.992
1000 304.00321 -8112.1616 0 -8075.9311 7441.9639 20767.243
1100 304.14051 -8096.5041 0 -8060.2573 9646.698 20888.167
1200 302.78461 -8080.5931 0 -8044.5079 11516.21 20995.917
1300 308.67046 -8061.6724 0 -8024.8857 11496.487 21130.013
1400 309.83019 -8046.2701 0 -8009.3452 12926.847 21247.271
1500 300 -8035.0322 0 -7999.2789 15346.188 21370.637
1600 300 -8030.6678 0 -7994.9144 14802.342 21496.446
1700 300 -8024.5988 0 -7988.8454 13177.445 21611.262
1800 300 -8023.045 0 -7987.2916 10240.041 21740.735
1900 300 -8028.2797 0 -7992.5263 6912.1441 21866.544
2000 300 -8036.4487 0 -8000.6953 3561.8365 21977.695
2100 300 -8037.8249 0 -8002.0715 2879.2618 22109.611
2200 300 -8033.6682 0 -7997.9148 4936.3695 22224.427
2300 304.49349 -8033.4561 0 -7997.1673 5593.0915 22356.343
2400 300 -8033.2969 0 -7997.5436 7537.0891 22473.601
2500 300 -8033.1874 0 -7997.4341 11476.447 22598.189
2600 307.77395 -8026.9234 0 -7990.2436 15758.81 22720.333
2700 300 -8021.1736 0 -7985.4203 17948.896 22832.706
2800 300 -8017.0863 0 -7981.3329 17154.618 22957.293
2900 300 -8012.0514 0 -7976.298 13224.292 23089.209
3000 304.58031 -8008.1654 0 -7971.8661 8572.9227 23211.354
Loop time of 55.136 on 1 procs for 3000 steps with 1912 atoms
Performance: 4.701 ns/day, 5.105 hours/ns, 54.411 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 54.317 | 54.317 | 54.317 | -nan | 98.51
Neigh | 0.63189 | 0.63189 | 0.63189 | 0.0 | 1.15
Comm | 0.051245 | 0.051245 | 0.051245 | 0.0 | 0.09
Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.00
Modify | 0.10452 | 0.10452 | 0.10452 | 0.0 | 0.19
Other | | 0.03128 | | | 0.06
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1667 ave 1667 max 1667 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23365 ave 23365 max 23365 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 46730 ave 46730 max 46730 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 46730
Ave neighs/atom = 24.4404
Neighbor list builds = 221
Dangerous builds = 0
Total wall time: 0:00:56

196
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@ -0,0 +1,196 @@
LAMMPS (5 Oct 2016)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
2 by 2 by 1 MPI processor grid
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
pair_style meam
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
Reading potential file library.meam with DATE: 2012-06-29
Reading potential file Ni.meam with DATE: 2007-06-11
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 0.9 INF INF
region upper block INF INF 6.1 INF INF INF
group lower region lower
264 atoms in group lower
group upper region upper
264 atoms in group upper
group boundary union lower upper
528 atoms in group boundary
group mobile subtract all boundary
1384 atoms in group mobile
set group lower type 2
264 settings made for type
set group upper type 3
264 settings made for type
# void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
timestep 0.001
run 100
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.3
ghost atom cutoff = 4.3
binsize = 2.15 -> bins = 27 17 5
Memory usage per processor = 7.74146 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
25 221.59546 -8187.6813 0 -8148.0673 9100.4509 19547.02
50 300 -8150.0685 0 -8096.4384 10317.407 19685.743
75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814
100 300 -8176.5141 0 -8122.884 4162.2559 19873.327
Loop time of 0.469502 on 4 procs for 100 steps with 1912 atoms
Performance: 18.402 ns/day, 1.304 hours/ns, 212.992 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.44052 | 0.45213 | 0.45813 | 1.0 | 96.30
Neigh | 0.0036478 | 0.0037832 | 0.003854 | 0.1 | 0.81
Comm | 0.0055377 | 0.011533 | 0.02316 | 6.5 | 2.46
Output | 9.0837e-05 | 9.8228e-05 | 0.00011325 | 0.1 | 0.02
Modify | 0.00098062 | 0.0010158 | 0.0010564 | 0.1 | 0.22
Other | | 0.0009408 | | | 0.20
Nlocal: 478 ave 492 max 465 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 809 ave 822 max 795 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 5916 ave 6133 max 5658 min
Histogram: 1 0 0 1 0 0 0 0 1 1
FullNghs: 11832 ave 12277 max 11299 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Total # of neighbors = 47328
Ave neighs/atom = 24.7531
Neighbor list builds = 5
Dangerous builds = 0
# shear
velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
#dump 1 all atom 500 dump.meam.shear
#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify 2 pad 4
#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify 3 pad 4
thermo 100
thermo_modify temp new2d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
reset_timestep 0
run 3000
Memory usage per processor = 7.78572 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 295.32113 -8176.5141 0 -8141.3183 3169.3113 19886.93
100 292.00251 -8176.5358 0 -8141.7356 -825.04802 19918.765
200 306.11682 -8176.7719 0 -8140.2895 -1370.6886 19948.877
300 300 -8172.6262 0 -8136.8729 -1735.9765 20085.714
400 306.88489 -8168.435 0 -8131.8611 -933.02058 20117.012
500 308.99003 -8166.2906 0 -8129.4658 -1049.3138 20198.256
600 304.23435 -8158.0946 0 -8121.8366 583.93595 20328.848
700 296.44479 -8149.7914 0 -8114.4618 1985.4155 20421.046
800 307.75738 -8139.1649 0 -8102.487 4319.078 20513.183
900 304.61422 -8126.9246 0 -8090.6214 6654.0963 20640.213
1000 300 -8113.8464 0 -8078.0931 7760.1242 20768.465
1100 300.17874 -8097.7469 0 -8061.9722 8438.1263 20874.731
1200 306.01444 -8083.3367 0 -8046.8665 10835.585 20994.432
1300 300 -8067.022 0 -8031.2686 11216.067 21126.348
1400 300 -8053.223 0 -8017.4697 10570.21 21253.378
1500 300 -8043.4848 0 -8007.7314 11360.829 21375.523
1600 300 -8034.6216 0 -7998.8683 11371.642 21498.889
1700 300 -8028.6774 0 -7992.924 9595.8772 21613.705
1800 300 -8033.0808 0 -7997.3274 8767.6261 21743.178
1900 303.30302 -8035.1958 0 -7999.0488 8059.5152 21859.215
2000 300 -8025.0857 0 -7989.3323 9308.9938 21980.138
2100 300 -8041.5796 0 -8005.8263 6656.0066 22108.39
2200 300 -8039.6315 0 -8003.8781 7532.9687 22226.87
2300 300 -8053.203 0 -8017.4497 8466.9094 22356.343
2400 300 -8050.9154 0 -8015.162 11784.136 22467.494
2500 300 -8037.6394 0 -8001.886 16464.786 22588.417
2600 300 -8030.9221 0 -7995.1688 16807.326 22719.112
2700 300 -8025.2102 0 -7989.4569 13729.61 22837.592
2800 300 -8014.5312 0 -7978.7779 6784.6283 22953.629
2900 300 -8007.4768 0 -7971.7234 1362.3131 23084.324
3000 300 -7994.5614 0 -7958.808 -1726.5273 23194.254
Loop time of 14.8108 on 4 procs for 3000 steps with 1912 atoms
Performance: 17.501 ns/day, 1.371 hours/ns, 202.555 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 14.05 | 14.237 | 14.332 | 2.9 | 96.12
Neigh | 0.1592 | 0.16414 | 0.1671 | 0.8 | 1.11
Comm | 0.26002 | 0.35589 | 0.54696 | 18.8 | 2.40
Output | 0.00061679 | 0.00065172 | 0.0007441 | 0.2 | 0.00
Modify | 0.02895 | 0.030174 | 0.03104 | 0.5 | 0.20
Other | | 0.02338 | | | 0.16
Nlocal: 478 ave 509 max 448 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 799.25 ave 844 max 756 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs: 5813.25 ave 6081 max 5602 min
Histogram: 2 0 0 0 0 0 1 0 0 1
FullNghs: 11626.5 ave 12151 max 11205 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Total # of neighbors = 46506
Ave neighs/atom = 24.3232
Neighbor list builds = 225
Dangerous builds = 0
Total wall time: 0:00:15

20
examples/melt/log.15Feb16.melt.g++.1 → examples/melt/log.5Oct16.melt.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
@ -49,20 +49,20 @@ Step Temp E_pair E_mol TotEng Press
150 1.6324555 -4.7286791 0 -2.280608 5.9589514 150 1.6324555 -4.7286791 0 -2.280608 5.9589514
200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
250 1.6275257 -4.7224992 0 -2.281821 5.9567365 250 1.6275257 -4.7224992 0 -2.281821 5.9567365
Loop time of 0.739 on 1 procs for 250 steps with 4000 atoms Loop time of 0.724365 on 1 procs for 250 steps with 4000 atoms
Performance: 146143.468 tau/day, 338.295 timesteps/s Performance: 149096.106 tau/day, 345.130 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads 99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.62778 | 0.62778 | 0.62778 | 0.0 | 84.95 Pair | 0.61654 | 0.61654 | 0.61654 | 0.0 | 85.11
Neigh | 0.083963 | 0.083963 | 0.083963 | 0.0 | 11.36 Neigh | 0.081313 | 0.081313 | 0.081313 | 0.0 | 11.23
Comm | 0.01149 | 0.01149 | 0.01149 | 0.0 | 1.55 Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 1.51
Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01
Modify | 0.01251 | 0.01251 | 0.01251 | 0.0 | 1.69 Modify | 0.012401 | 0.012401 | 0.012401 | 0.0 | 1.71
Other | | 0.003146 | | | 0.43 Other | | 0.003077 | | | 0.42
Nlocal: 4000 ave 4000 max 4000 min Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

20
examples/melt/log.15Feb16.melt.g++.4 → examples/melt/log.5Oct16.melt.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt # 3d Lennard-Jones melt
units lj units lj
@ -49,20 +49,20 @@ Step Temp E_pair E_mol TotEng Press
150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138
200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674
250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238
Loop time of 0.214556 on 4 procs for 250 steps with 4000 atoms Loop time of 0.210997 on 4 procs for 250 steps with 4000 atoms
Performance: 503365.139 tau/day, 1165.197 timesteps/s Performance: 511855.365 tau/day, 1184.850 timesteps/s
98.8% CPU use with 4 MPI tasks x no OpenMP threads 99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.16133 | 0.16562 | 0.1711 | 1.0 | 77.19 Pair | 0.15475 | 0.16099 | 0.1682 | 1.2 | 76.30
Neigh | 0.021791 | 0.022137 | 0.022399 | 0.2 | 10.32 Neigh | 0.020829 | 0.021108 | 0.021522 | 0.2 | 10.00
Comm | 0.016056 | 0.022041 | 0.026695 | 2.9 | 10.27 Comm | 0.01674 | 0.024412 | 0.030987 | 3.3 | 11.57
Output | 0.00012183 | 0.0001328 | 0.00014186 | 0.1 | 0.06 Output | 0.00011587 | 0.0001238 | 0.00013185 | 0.1 | 0.06
Modify | 0.0032513 | 0.0033011 | 0.0033648 | 0.1 | 1.54 Modify | 0.0031242 | 0.0031361 | 0.0031476 | 0.0 | 1.49
Other | | 0.001321 | | | 0.62 Other | | 0.001227 | | | 0.58
Nlocal: 1000 ave 1010 max 982 min Nlocal: 1000 ave 1010 max 982 min
Histogram: 1 0 0 0 0 0 1 0 0 2 Histogram: 1 0 0 0 0 0 1 0 0 2

46
examples/micelle/log.15Feb16.micelle.g++.1 → examples/micelle/log.5Oct16.micelle.g++.1
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@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2d micelle simulation # 2d micelle simulation
dimension 2 dimension 2
@ -51,7 +51,7 @@ Neighbor list info ...
master list distance cutoff = 1.42246 master list distance cutoff = 1.42246
ghost atom cutoff = 1.42246 ghost atom cutoff = 1.42246
binsize = 0.71123 -> bins = 51 51 1 binsize = 0.71123 -> bins = 51 51 1
Memory usage per processor = 2.98958 Mbytes Memory usage per processor = 3.45296 Mbytes
Step Temp E_pair E_mol TotEng Press Step Temp E_pair E_mol TotEng Press
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
@ -74,21 +74,21 @@ Step Temp E_pair E_mol TotEng Press
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
Loop time of 0.188732 on 1 procs for 1000 steps with 1200 atoms Loop time of 0.192637 on 1 procs for 1000 steps with 1200 atoms
Performance: 2288961.113 tau/day, 5298.521 timesteps/s Performance: 2242560.228 tau/day, 5191.112 timesteps/s
100.1% CPU use with 1 MPI tasks x no OpenMP threads 99.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.13192 | 0.13192 | 0.13192 | 0.0 | 69.90 Pair | 0.13348 | 0.13348 | 0.13348 | 0.0 | 69.29
Bond | 0.0065749 | 0.0065749 | 0.0065749 | 0.0 | 3.48 Bond | 0.0066328 | 0.0066328 | 0.0066328 | 0.0 | 3.44
Neigh | 0.021622 | 0.021622 | 0.021622 | 0.0 | 11.46 Neigh | 0.023894 | 0.023894 | 0.023894 | 0.0 | 12.40
Comm | 0.003341 | 0.003341 | 0.003341 | 0.0 | 1.77 Comm | 0.0032849 | 0.0032849 | 0.0032849 | 0.0 | 1.71
Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.10 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.10
Modify | 0.020563 | 0.020563 | 0.020563 | 0.0 | 10.90 Modify | 0.020029 | 0.020029 | 0.020029 | 0.0 | 10.40
Other | | 0.004518 | | | 2.39 Other | | 0.005115 | | | 2.66
Nlocal: 1200 ave 1200 max 1200 min Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -150,7 +150,7 @@ Neighbor list info ...
master list distance cutoff = 2.8 master list distance cutoff = 2.8
ghost atom cutoff = 2.8 ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 26 26 1 binsize = 1.4 -> bins = 26 26 1
Memory usage per processor = 2.98958 Mbytes Memory usage per processor = 3.45296 Mbytes
Step Temp E_pair E_mol TotEng Press Step Temp E_pair E_mol TotEng Press
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
1000 0.45 -1.9727655 0.058608718 -1.4645318 1.9982299 1000 0.45 -1.9727655 0.058608718 -1.4645318 1.9982299
@ -213,21 +213,21 @@ Step Temp E_pair E_mol TotEng Press
58000 0.437031 -2.0998724 0.051717885 -1.6114877 0.86071379 58000 0.437031 -2.0998724 0.051717885 -1.6114877 0.86071379
59000 0.45070454 -2.1115874 0.053721754 -1.6075367 0.62358834 59000 0.45070454 -2.1115874 0.053721754 -1.6075367 0.62358834
60000 0.44181643 -2.1243164 0.060489492 -1.6223786 0.6992428 60000 0.44181643 -2.1243164 0.060489492 -1.6223786 0.6992428
Loop time of 13.7021 on 1 procs for 60000 steps with 1200 atoms Loop time of 13.6136 on 1 procs for 60000 steps with 1200 atoms
Performance: 1891674.479 tau/day, 4378.876 timesteps/s Performance: 1903978.372 tau/day, 4407.357 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.5% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 9.5222 | 9.5222 | 9.5222 | 0.0 | 69.49 Pair | 9.3684 | 9.3684 | 9.3684 | 0.0 | 68.82
Bond | 0.39977 | 0.39977 | 0.39977 | 0.0 | 2.92 Bond | 0.39461 | 0.39461 | 0.39461 | 0.0 | 2.90
Neigh | 2.1261 | 2.1261 | 2.1261 | 0.0 | 15.52 Neigh | 2.211 | 2.211 | 2.211 | 0.0 | 16.24
Comm | 0.26046 | 0.26046 | 0.26046 | 0.0 | 1.90 Comm | 0.2552 | 0.2552 | 0.2552 | 0.0 | 1.87
Output | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.01 Output | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.00
Modify | 1.1202 | 1.1202 | 1.1202 | 0.0 | 8.18 Modify | 1.0819 | 1.0819 | 1.0819 | 0.0 | 7.95
Other | | 0.2726 | | | 1.99 Other | | 0.3019 | | | 2.22
Nlocal: 1200 ave 1200 max 1200 min Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

40
examples/micelle/log.15Feb16.micelle.g++.4 → examples/micelle/log.5Oct16.micelle.g++.4
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@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2d micelle simulation # 2d micelle simulation
dimension 2 dimension 2
@ -74,21 +74,21 @@ Step Temp E_pair E_mol TotEng Press
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
Loop time of 0.0662177 on 4 procs for 1000 steps with 1200 atoms Loop time of 0.0670803 on 4 procs for 1000 steps with 1200 atoms
Performance: 6523939.295 tau/day, 15101.711 timesteps/s Performance: 6440046.660 tau/day, 14907.515 timesteps/s
98.9% CPU use with 4 MPI tasks x no OpenMP threads 98.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.03338 | 0.034415 | 0.035278 | 0.4 | 51.97 Pair | 0.033971 | 0.034628 | 0.036162 | 0.5 | 51.62
Bond | 0.0016546 | 0.0017538 | 0.001863 | 0.2 | 2.65 Bond | 0.001687 | 0.0017596 | 0.0018852 | 0.2 | 2.62
Neigh | 0.0062997 | 0.0064718 | 0.0066252 | 0.2 | 9.77 Neigh | 0.0068789 | 0.0069902 | 0.0070932 | 0.1 | 10.42
Comm | 0.011654 | 0.012875 | 0.013857 | 0.8 | 19.44 Comm | 0.011152 | 0.012883 | 0.013872 | 0.9 | 19.20
Output | 0.00039363 | 0.00041753 | 0.00046754 | 0.1 | 0.63 Output | 0.00035501 | 0.00038034 | 0.00044274 | 0.2 | 0.57
Modify | 0.0067155 | 0.0069018 | 0.0072353 | 0.3 | 10.42 Modify | 0.0065997 | 0.0067009 | 0.0068605 | 0.1 | 9.99
Other | | 0.003383 | | | 5.11 Other | | 0.003738 | | | 5.57
Nlocal: 300 ave 305 max 292 min Nlocal: 300 ave 305 max 292 min
Histogram: 1 0 0 0 0 0 1 0 1 1 Histogram: 1 0 0 0 0 0 1 0 1 1
@ -213,21 +213,21 @@ Step Temp E_pair E_mol TotEng Press
58000 0.43621486 -2.1097172 0.056706821 -1.617159 0.80497906 58000 0.43621486 -2.1097172 0.056706821 -1.617159 0.80497906
59000 0.44446312 -2.1103931 0.055606397 -1.610694 0.79904859 59000 0.44446312 -2.1103931 0.055606397 -1.610694 0.79904859
60000 0.43177211 -2.0985468 0.049687241 -1.6174473 0.81094066 60000 0.43177211 -2.0985468 0.049687241 -1.6174473 0.81094066
Loop time of 4.44409 on 4 procs for 60000 steps with 1200 atoms Loop time of 4.56204 on 4 procs for 60000 steps with 1200 atoms
Performance: 5832469.978 tau/day, 13501.088 timesteps/s Performance: 5681665.051 tau/day, 13152.002 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads 99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 2.3453 | 2.4228 | 2.4713 | 3.0 | 54.52 Pair | 2.3705 | 2.4423 | 2.4948 | 2.9 | 53.54
Bond | 0.084212 | 0.10413 | 0.11722 | 3.8 | 2.34 Bond | 0.084795 | 0.10292 | 0.11359 | 3.4 | 2.26
Neigh | 0.61098 | 0.61843 | 0.62485 | 0.7 | 13.92 Neigh | 0.63938 | 0.64418 | 0.64857 | 0.4 | 14.12
Comm | 0.72832 | 0.81507 | 0.94114 | 9.7 | 18.34 Comm | 0.81947 | 0.8785 | 0.9618 | 5.7 | 19.26
Output | 0.0012789 | 0.0013777 | 0.0016506 | 0.4 | 0.03 Output | 0.0012863 | 0.0013551 | 0.0015438 | 0.3 | 0.03
Modify | 0.2745 | 0.28888 | 0.31551 | 3.0 | 6.50 Modify | 0.26717 | 0.27596 | 0.28816 | 1.5 | 6.05
Other | | 0.1934 | | | 4.35 Other | | 0.2168 | | | 4.75
Nlocal: 300 ave 305 max 293 min Nlocal: 300 ave 305 max 293 min
Histogram: 1 0 0 0 0 1 0 0 1 1 Histogram: 1 0 0 0 0 1 0 0 1 1

136
examples/min/log.15Feb16.min.box.g++.1 → examples/min/log.5Oct16.min.box.g++.1
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@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2d Lennard-Jones melt and subsequent energy minimization, # 2d Lennard-Jones melt and subsequent energy minimization,
# followed by box relaxation to a target stress state # followed by box relaxation to a target stress state
# #
@ -59,20 +59,20 @@ Step Temp E_pair E_mol TotEng Press
800 3.3016275 -0.76569171 0 2.5318087 15.639335 800 3.3016275 -0.76569171 0 2.5318087 15.639335
900 3.4639203 -0.92788002 0 2.5317104 14.765912 900 3.4639203 -0.92788002 0 2.5317104 14.765912
1000 3.3256788 -0.79078181 0 2.5307399 15.599298 1000 3.3256788 -0.79078181 0 2.5307399 15.599298
Loop time of 0.200459 on 1 procs for 1000 steps with 800 atoms Loop time of 0.202646 on 1 procs for 1000 steps with 800 atoms
Performance: 2155054.114 tau/day, 4988.551 timesteps/s Performance: 2131796.155 tau/day, 4934.713 timesteps/s
99.3% CPU use with 1 MPI tasks x no OpenMP threads 99.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.12873 | 0.12873 | 0.12873 | 0.0 | 64.22 Pair | 0.12926 | 0.12926 | 0.12926 | 0.0 | 63.79
Neigh | 0.050699 | 0.050699 | 0.050699 | 0.0 | 25.29 Neigh | 0.051169 | 0.051169 | 0.051169 | 0.0 | 25.25
Comm | 0.0045221 | 0.0045221 | 0.0045221 | 0.0 | 2.26 Comm | 0.0044918 | 0.0044918 | 0.0044918 | 0.0 | 2.22
Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.04 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.05
Modify | 0.011955 | 0.011955 | 0.011955 | 0.0 | 5.96 Modify | 0.011879 | 0.011879 | 0.011879 | 0.0 | 5.86
Other | | 0.00447 | | | 2.23 Other | | 0.005755 | | | 2.84
Nlocal: 800 ave 800 max 800 min Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -111,9 +111,9 @@ Step Temp E_pair E_mol TotEng Press
1400 0 -2.9131297 0 -2.9131297 -1.0962069 1400 0 -2.9131297 0 -2.9131297 -1.0962069
1450 0 -2.9167506 0 -2.9167506 -1.0259809 1450 0 -2.9167506 0 -2.9167506 -1.0259809
1475 0 -2.9169436 0 -2.9169436 -1.0125744 1475 0 -2.9169436 0 -2.9169436 -1.0125744
Loop time of 0.239637 on 1 procs for 475 steps with 800 atoms Loop time of 0.232023 on 1 procs for 475 steps with 800 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -127,12 +127,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.19656 | 0.19656 | 0.19656 | 0.0 | 82.02 Pair | 0.18865 | 0.18865 | 0.18865 | 0.0 | 81.30
Neigh | 0.021103 | 0.021103 | 0.021103 | 0.0 | 8.81 Neigh | 0.020881 | 0.020881 | 0.020881 | 0.0 | 9.00
Comm | 0.0028365 | 0.0028365 | 0.0028365 | 0.0 | 1.18 Comm | 0.0028429 | 0.0028429 | 0.0028429 | 0.0 | 1.23
Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03
Modify | 0.002048 | 0.002048 | 0.002048 | 0.0 | 0.85 Modify | 0.0020018 | 0.0020018 | 0.0020018 | 0.0 | 0.86
Other | | 0.01702 | | | 7.10 Other | | 0.01758 | | | 7.58
Nlocal: 800 ave 800 max 800 min Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -157,16 +157,16 @@ thermo_style custom step temp pe pxx pyy pxy f_3 v_emin
minimize 0.0 10.0e0 10000 100000 minimize 0.0 10.0e0 10000 100000
Memory usage per processor = 3.60343 Mbytes Memory usage per processor = 3.60343 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1475 0 -2.9169436 -1.0208231 -1.0043256 0.042048233 0 -2.9169436 1475 0 -2.9169436 -1.0208231 -1.0043256 0.042048233 0 -2.9169436
1500 0 -2.9112018 1.4420862 1.4721681 0.065929095 -0.087730988 -2.9989327 1500 0 -2.9112018 1.4420862 1.4721681 0.065929095 -0.087730988 -2.9989327
1550 0 -2.9169778 1.5234769 1.5850923 0.063502312 -0.11432538 -3.0313032 1550 0 -2.9169778 1.5234769 1.5850923 0.063502312 -0.11432538 -3.0313032
1600 0 -2.924265 1.4545702 1.5281333 0.053590255 -0.12032598 -3.044591 1600 0 -2.924265 1.4545702 1.5281333 0.053590255 -0.12032598 -3.044591
1650 0 -2.9289538 1.4528452 1.5692678 0.038096542 -0.12516914 -3.054123 1650 0 -2.9289538 1.4528452 1.5692678 0.038096542 -0.12516914 -3.054123
1699 0 -2.9334511 1.4447667 1.5587557 0.044510608 -0.12731783 -3.060769 1699 0 -2.9334511 1.4447667 1.5587557 0.044510608 -0.12731783 -3.060769
Loop time of 0.112636 on 1 procs for 224 steps with 800 atoms Loop time of 0.109303 on 1 procs for 224 steps with 800 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads 99.7% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = force tolerance Stopping criterion = force tolerance
@ -180,12 +180,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.090125 | 0.090125 | 0.090125 | 0.0 | 80.01 Pair | 0.086675 | 0.086675 | 0.086675 | 0.0 | 79.30
Neigh | 0.0039701 | 0.0039701 | 0.0039701 | 0.0 | 3.52 Neigh | 0.0040114 | 0.0040114 | 0.0040114 | 0.0 | 3.67
Comm | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.93 Comm | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.95
Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.09 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.09
Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.78 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.78
Other | | 0.01652 | | | 14.66 Other | | 0.01662 | | | 15.21
Nlocal: 800 ave 800 max 800 min Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -203,12 +203,12 @@ fix 3 all box/relax aniso 1.5 vmax 1.0e-3
minimize 0.0 10.0 10000 100000 minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60343 Mbytes Memory usage per processor = 3.60343 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1699 0 -2.9334511 1.4447667 1.5587557 0.044510608 0 -2.9334511 1699 0 -2.9334511 1.4447667 1.5587557 0.044510608 0 -2.9334511
1700 0 -2.9335996 1.4982915 1.4969508 0.044657372 9.09619e-05 -2.9335086 1700 0 -2.9335996 1.4982915 1.4969508 0.044657372 9.09619e-05 -2.9335086
Loop time of 0.000809908 on 1 procs for 1 steps with 800 atoms Loop time of 0.000785828 on 1 procs for 1 steps with 800 atoms
123.5% CPU use with 1 MPI tasks x no OpenMP threads 127.3% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = force tolerance Stopping criterion = force tolerance
@ -222,12 +222,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 81.87 Pair | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 81.31
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.85 Comm | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.76
Output | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 6.4373e-06 | 6.4373e-06 | 6.4373e-06 | 0.0 | 0.79 Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.79
Other | | 0.0001335 | | | 16.49 Other | | 0.0001347 | | | 17.14
Nlocal: 800 ave 800 max 800 min Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -247,16 +247,16 @@ fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3
minimize 0.0 10.0 10000 100000 minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60343 Mbytes Memory usage per processor = 3.60343 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1700 0 -2.9335996 1.4982915 1.4969508 0.044657372 -3.5527137e-17 -2.9335996 1700 0 -2.9335996 1.4982915 1.4969508 0.044657372 -3.5527137e-17 -2.9335996
1750 0 -2.9306696 0.95043712 1.984164 0.04474671 -0.014282691 -2.9449523 1750 0 -2.9306696 0.95043712 1.984164 0.04474671 -0.014282691 -2.9449523
1800 0 -2.9328947 1.0034263 1.9908351 0.043891947 -0.017255878 -2.9501506 1800 0 -2.9328947 1.0034263 1.9908351 0.043891947 -0.017255878 -2.9501506
1850 0 -2.935585 0.98224846 1.9920507 0.047038767 -0.021070874 -2.9566559 1850 0 -2.935585 0.98224846 1.9920507 0.047038767 -0.021070874 -2.9566559
1900 0 -2.9380757 0.96811097 1.9677247 0.068809483 -0.024274947 -2.9623506 1900 0 -2.9380757 0.96811097 1.9677247 0.068809483 -0.024274947 -2.9623506
1913 0 -2.9391305 0.98238419 1.9782761 0.074400364 -0.025108208 -2.9642387 1913 0 -2.9391305 0.98238419 1.9782761 0.074400364 -0.025108208 -2.9642387
Loop time of 0.100323 on 1 procs for 213 steps with 800 atoms Loop time of 0.0971339 on 1 procs for 213 steps with 800 atoms
100.7% CPU use with 1 MPI tasks x no OpenMP threads 100.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = force tolerance Stopping criterion = force tolerance
@ -270,12 +270,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.079344 | 0.079344 | 0.079344 | 0.0 | 79.09 Pair | 0.076124 | 0.076124 | 0.076124 | 0.0 | 78.37
Neigh | 0.0028028 | 0.0028028 | 0.0028028 | 0.0 | 2.79 Neigh | 0.0027554 | 0.0027554 | 0.0027554 | 0.0 | 2.84
Comm | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.87 Comm | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.88
Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.13 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.13
Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.77 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.80
Other | | 0.0164 | | | 16.35 Other | | 0.0165 | | | 16.98
Nlocal: 800 ave 800 max 800 min Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -291,7 +291,7 @@ Dangerous builds = 0
minimize 0.0 1.0 10000 100000 minimize 0.0 1.0 10000 100000
Memory usage per processor = 3.60343 Mbytes Memory usage per processor = 3.60343 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1913 0 -2.9391305 0.98238419 1.9782761 0.074400364 7.1054274e-17 -2.9391305 1913 0 -2.9391305 0.98238419 1.9782761 0.074400364 7.1054274e-17 -2.9391305
1950 0 -2.9397224 0.98880561 2.0105792 0.10042798 -0.0026601558 -2.9423825 1950 0 -2.9397224 0.98880561 2.0105792 0.10042798 -0.0026601558 -2.9423825
2000 0 -2.9426513 0.99541675 1.9727175 0.13793826 -0.0055993834 -2.9482507 2000 0 -2.9426513 0.99541675 1.9727175 0.13793826 -0.0055993834 -2.9482507
@ -382,9 +382,9 @@ Step Temp PotEng Pxx Pyy Pxy 3 emin
6250 0 -3.0378032 0.99964291 1.9971778 0.033045048 -0.037140636 -3.0749439 6250 0 -3.0378032 0.99964291 1.9971778 0.033045048 -0.037140636 -3.0749439
6300 0 -3.0377782 0.9965492 1.9980669 0.032201395 -0.037170252 -3.0749485 6300 0 -3.0377782 0.9965492 1.9980669 0.032201395 -0.037170252 -3.0749485
6314 0 -3.0377854 0.99649081 1.9975871 0.032243768 -0.037163869 -3.0749493 6314 0 -3.0377854 0.99649081 1.9975871 0.032243768 -0.037163869 -3.0749493
Loop time of 2.34844 on 1 procs for 4401 steps with 800 atoms Loop time of 2.27089 on 1 procs for 4401 steps with 800 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = force tolerance Stopping criterion = force tolerance
@ -398,12 +398,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.9026 | 1.9026 | 1.9026 | 0.0 | 81.01 Pair | 1.8251 | 1.8251 | 1.8251 | 0.0 | 80.37
Neigh | 0.027466 | 0.027466 | 0.027466 | 0.0 | 1.17 Neigh | 0.027037 | 0.027037 | 0.027037 | 0.0 | 1.19
Comm | 0.020059 | 0.020059 | 0.020059 | 0.0 | 0.85 Comm | 0.019059 | 0.019059 | 0.019059 | 0.0 | 0.84
Output | 0.0028694 | 0.0028694 | 0.0028694 | 0.0 | 0.12 Output | 0.0027676 | 0.0027676 | 0.0027676 | 0.0 | 0.12
Modify | 0.018381 | 0.018381 | 0.018381 | 0.0 | 0.78 Modify | 0.018233 | 0.018233 | 0.018233 | 0.0 | 0.80
Other | | 0.3771 | | | 16.06 Other | | 0.3786 | | | 16.67
Nlocal: 800 ave 800 max 800 min Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -419,7 +419,7 @@ Dangerous builds = 0
minimize 0.0 1.0e-2 10000 100000 minimize 0.0 1.0e-2 10000 100000
Memory usage per processor = 3.60343 Mbytes Memory usage per processor = 3.60343 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
6314 0 -3.0377854 0.99649081 1.9975871 0.032243768 3.5527137e-17 -3.0377854 6314 0 -3.0377854 0.99649081 1.9975871 0.032243768 3.5527137e-17 -3.0377854
6350 0 -3.0377426 0.9995618 1.9997582 0.032364722 -4.5395813e-05 -3.037788 6350 0 -3.0377426 0.9995618 1.9997582 0.032364722 -4.5395813e-05 -3.037788
6400 0 -3.0377432 0.99984154 1.9998786 0.032403541 -4.5666168e-05 -3.0377889 6400 0 -3.0377432 0.99984154 1.9998786 0.032403541 -4.5666168e-05 -3.0377889
@ -454,7 +454,7 @@ Step Temp PotEng Pxx Pyy Pxy 3 emin
7850 0 -3.0378352 1.0000397 2.0000524 0.033753896 -7.5318252e-05 -3.0379105 7850 0 -3.0378352 1.0000397 2.0000524 0.033753896 -7.5318252e-05 -3.0379105
7900 0 -3.0378354 1.0000486 2.0000488 0.033742064 -7.5113089e-05 -3.0379105 7900 0 -3.0378354 1.0000486 2.0000488 0.033742064 -7.5113089e-05 -3.0379105
7904 0 -3.0378356 1.0000321 2.0000425 0.033740786 -7.491864e-05 -3.0379105 7904 0 -3.0378356 1.0000321 2.0000425 0.033740786 -7.491864e-05 -3.0379105
Loop time of 0.858773 on 1 procs for 1590 steps with 800 atoms Loop time of 0.831561 on 1 procs for 1590 steps with 800 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
@ -470,12 +470,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.70479 | 0.70479 | 0.70479 | 0.0 | 82.07 Pair | 0.67727 | 0.67727 | 0.67727 | 0.0 | 81.45
Neigh | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.06 Neigh | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06
Comm | 0.0068367 | 0.0068367 | 0.0068367 | 0.0 | 0.80 Comm | 0.0065284 | 0.0065284 | 0.0065284 | 0.0 | 0.79
Output | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.12 Output | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.12
Modify | 0.0066617 | 0.0066617 | 0.0066617 | 0.0 | 0.78 Modify | 0.0067346 | 0.0067346 | 0.0067346 | 0.0 | 0.81
Other | | 0.139 | | | 16.19 Other | | 0.1395 | | | 16.78
Nlocal: 800 ave 800 max 800 min Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -495,7 +495,7 @@ fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 nreset 100
minimize 0.0 1.0e-4 10000 100000 minimize 0.0 1.0e-4 10000 100000
Memory usage per processor = 3.60343 Mbytes Memory usage per processor = 3.60343 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
7904 0 -3.0378356 1.0000321 2.0000425 0.033740786 0 -3.0378356 7904 0 -3.0378356 1.0000321 2.0000425 0.033740786 0 -3.0378356
7950 0 -3.0378364 1.000001 2.0000015 0.03373689 8.3404927e-07 -3.0378356 7950 0 -3.0378364 1.000001 2.0000015 0.03373689 8.3404927e-07 -3.0378356
8000 0 -3.0378364 0.99999791 2.0000025 0.033733241 8.1782018e-07 -3.0378356 8000 0 -3.0378364 0.99999791 2.0000025 0.033733241 8.1782018e-07 -3.0378356
@ -515,9 +515,9 @@ Step Temp PotEng Pxx Pyy Pxy 3 emin
8700 0 -3.0378364 1 1.9999997 0.033725586 4.9116894e-09 -3.0378364 8700 0 -3.0378364 1 1.9999997 0.033725586 4.9116894e-09 -3.0378364
8750 0 -3.0378364 0.99999991 2 0.033725386 7.3634181e-10 -3.0378364 8750 0 -3.0378364 0.99999991 2 0.033725386 7.3634181e-10 -3.0378364
8753 0 -3.0378364 1 2 0.033725385 -1.0901182e-09 -3.0378364 8753 0 -3.0378364 1 2 0.033725385 -1.0901182e-09 -3.0378364
Loop time of 0.461345 on 1 procs for 849 steps with 800 atoms Loop time of 0.445577 on 1 procs for 849 steps with 800 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = force tolerance Stopping criterion = force tolerance
@ -531,12 +531,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.37917 | 0.37917 | 0.37917 | 0.0 | 82.19 Pair | 0.36325 | 0.36325 | 0.36325 | 0.0 | 81.52
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0035837 | 0.0035837 | 0.0035837 | 0.0 | 0.78 Comm | 0.0034921 | 0.0034921 | 0.0034921 | 0.0 | 0.78
Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.12 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.12
Modify | 0.0036094 | 0.0036094 | 0.0036094 | 0.0 | 0.78 Modify | 0.0036132 | 0.0036132 | 0.0036132 | 0.0 | 0.81
Other | | 0.07445 | | | 16.14 Other | | 0.07469 | | | 16.76
Nlocal: 800 ave 800 max 800 min Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

134
examples/min/log.15Feb16.min.box.g++.4 → examples/min/log.5Oct16.min.box.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2d Lennard-Jones melt and subsequent energy minimization, # 2d Lennard-Jones melt and subsequent energy minimization,
# followed by box relaxation to a target stress state # followed by box relaxation to a target stress state
# #
@ -59,20 +59,20 @@ Step Temp E_pair E_mol TotEng Press
800 3.3016408 -0.76570603 0 2.5318077 15.639259 800 3.3016408 -0.76570603 0 2.5318077 15.639259
900 3.4621697 -0.92610292 0 2.5317391 14.773473 900 3.4621697 -0.92610292 0 2.5317391 14.773473
1000 3.3058424 -0.77076863 0 2.5309414 15.708171 1000 3.3058424 -0.77076863 0 2.5309414 15.708171
Loop time of 0.0697336 on 4 procs for 1000 steps with 800 atoms Loop time of 0.066087 on 4 procs for 1000 steps with 800 atoms
Performance: 6195003.241 tau/day, 14340.285 timesteps/s Performance: 6536837.061 tau/day, 15131.567 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads 98.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.033633 | 0.034047 | 0.03476 | 0.2 | 48.82 Pair | 0.032169 | 0.032534 | 0.032995 | 0.2 | 49.23
Neigh | 0.01311 | 0.01343 | 0.013635 | 0.2 | 19.26 Neigh | 0.013092 | 0.013286 | 0.01348 | 0.1 | 20.10
Comm | 0.014188 | 0.014708 | 0.015157 | 0.4 | 21.09 Comm | 0.011925 | 0.012799 | 0.013343 | 0.5 | 19.37
Output | 0.00019526 | 0.00020427 | 0.00022554 | 0.1 | 0.29 Output | 0.00017333 | 0.00018448 | 0.00021172 | 0.1 | 0.28
Modify | 0.0031531 | 0.0032287 | 0.0034115 | 0.2 | 4.63 Modify | 0.0029421 | 0.0029953 | 0.0030239 | 0.1 | 4.53
Other | | 0.004116 | | | 5.90 Other | | 0.004288 | | | 6.49
Nlocal: 200 ave 202 max 196 min Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 0 0 2 1 Histogram: 1 0 0 0 0 0 0 0 2 1
@ -107,9 +107,9 @@ Step Temp E_pair E_mol TotEng Press
1200 0 -2.8831122 0 -2.8831122 -1.1004001 1200 0 -2.8831122 0 -2.8831122 -1.1004001
1250 0 -2.8877971 0 -2.8877971 -1.0596414 1250 0 -2.8877971 0 -2.8877971 -1.0596414
1300 0 -2.8887969 0 -2.8887969 -1.0448381 1300 0 -2.8887969 0 -2.8887969 -1.0448381
Loop time of 0.0555401 on 4 procs for 300 steps with 800 atoms Loop time of 0.0501025 on 4 procs for 300 steps with 800 atoms
99.5% CPU use with 4 MPI tasks x no OpenMP threads 99.8% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -123,12 +123,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.032524 | 0.033133 | 0.033955 | 0.3 | 59.66 Pair | 0.030059 | 0.030357 | 0.030755 | 0.2 | 60.59
Neigh | 0.0036891 | 0.0038166 | 0.0038748 | 0.1 | 6.87 Neigh | 0.0037379 | 0.0037849 | 0.0038264 | 0.1 | 7.55
Comm | 0.0073385 | 0.0081375 | 0.0089004 | 0.6 | 14.65 Comm | 0.0061991 | 0.0067289 | 0.0071735 | 0.5 | 13.43
Output | 8.5831e-05 | 9.042e-05 | 0.0001018 | 0.1 | 0.16 Output | 7.3195e-05 | 7.7724e-05 | 8.9407e-05 | 0.1 | 0.16
Modify | 0.00034714 | 0.0003776 | 0.00040054 | 0.1 | 0.68 Modify | 0.00036192 | 0.00037038 | 0.00037956 | 0.0 | 0.74
Other | | 0.009985 | | | 17.98 Other | | 0.008784 | | | 17.53
Nlocal: 200 ave 202 max 196 min Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 1 0 0 2 Histogram: 1 0 0 0 0 0 1 0 0 2
@ -153,14 +153,14 @@ thermo_style custom step temp pe pxx pyy pxy f_3 v_emin
minimize 0.0 10.0e0 10000 100000 minimize 0.0 10.0e0 10000 100000
Memory usage per processor = 3.60176 Mbytes Memory usage per processor = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1300 0 -2.8887969 -0.93904343 -1.1506328 -0.0037265764 0 -2.8887969 1300 0 -2.8887969 -0.93904343 -1.1506328 -0.0037265764 0 -2.8887969
1350 0 -2.889313 1.555657 1.4414453 -0.025585726 -0.10933729 -2.9986503 1350 0 -2.889313 1.555657 1.4414453 -0.025585726 -0.10933729 -2.9986503
1400 0 -2.8958621 1.5320803 1.476774 0.0041557664 -0.1208966 -3.0167587 1400 0 -2.8958621 1.5320803 1.476774 0.0041557664 -0.1208966 -3.0167587
1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 -0.12088872 -3.0171446 1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 -0.12088872 -3.0171446
Loop time of 0.0181124 on 4 procs for 103 steps with 800 atoms Loop time of 0.0163901 on 4 procs for 103 steps with 800 atoms
93.8% CPU use with 4 MPI tasks x no OpenMP threads 97.6% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = force tolerance Stopping criterion = force tolerance
@ -174,12 +174,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0093105 | 0.0095073 | 0.009722 | 0.1 | 52.49 Pair | 0.0086238 | 0.0087494 | 0.0088425 | 0.1 | 53.38
Neigh | 0.0010061 | 0.00104 | 0.0010571 | 0.1 | 5.74 Neigh | 0.00099087 | 0.0010223 | 0.0010412 | 0.1 | 6.24
Comm | 0.0019989 | 0.0022128 | 0.0024509 | 0.3 | 12.22 Comm | 0.0017323 | 0.0018613 | 0.002028 | 0.3 | 11.36
Output | 7.2956e-05 | 7.4506e-05 | 7.9155e-05 | 0.0 | 0.41 Output | 7.3195e-05 | 7.4625e-05 | 7.8917e-05 | 0.0 | 0.46
Modify | 8.9645e-05 | 0.00010043 | 0.00010562 | 0.1 | 0.55 Modify | 9.7513e-05 | 0.00010496 | 0.00011063 | 0.1 | 0.64
Other | | 0.005177 | | | 28.58 Other | | 0.004578 | | | 27.93
Nlocal: 200 ave 202 max 198 min Nlocal: 200 ave 202 max 198 min
Histogram: 1 0 0 0 0 2 0 0 0 1 Histogram: 1 0 0 0 0 2 0 0 0 1
@ -197,10 +197,10 @@ fix 3 all box/relax aniso 1.5 vmax 1.0e-3
minimize 0.0 10.0 10000 100000 minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60176 Mbytes Memory usage per processor = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 0 -2.8962558 1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 0 -2.8962558
1404 0 -2.8963678 1.49615 1.499767 0.0037848845 9.6365079e-05 -2.8962714 1404 0 -2.8963678 1.49615 1.499767 0.0037848845 9.6365079e-05 -2.8962714
Loop time of 0.000356197 on 4 procs for 1 steps with 800 atoms Loop time of 0.000319898 on 4 procs for 1 steps with 800 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads 0.0% CPU use with 4 MPI tasks x no OpenMP threads
@ -216,12 +216,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.00017381 | 0.0001772 | 0.00018167 | 0.0 | 49.75 Pair | 0.00016475 | 0.0001657 | 0.00016618 | 0.0 | 51.80
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 3.314e-05 | 3.7372e-05 | 4.0054e-05 | 0.0 | 10.49 Comm | 2.9802e-05 | 3.1531e-05 | 3.4094e-05 | 0.0 | 9.86
Output | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 2.1458e-06 | 2.6226e-06 | 3.0994e-06 | 0.0 | 0.74 Modify | 2.1458e-06 | 2.563e-06 | 3.3379e-06 | 0.0 | 0.80
Other | | 0.000139 | | | 39.02 Other | | 0.0001201 | | | 37.54
Nlocal: 200 ave 202 max 197 min Nlocal: 200 ave 202 max 197 min
Histogram: 1 0 0 0 0 0 1 0 1 1 Histogram: 1 0 0 0 0 0 1 0 1 1
@ -241,15 +241,15 @@ fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3
minimize 0.0 10.0 10000 100000 minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60176 Mbytes Memory usage per processor = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1404 0 -2.8963678 1.49615 1.499767 0.0037848845 -7.1054274e-17 -2.8963678 1404 0 -2.8963678 1.49615 1.499767 0.0037848845 -7.1054274e-17 -2.8963678
1450 0 -2.8925305 0.94584654 2.0945709 -0.029336194 -0.016086454 -2.9086169 1450 0 -2.8925305 0.94584654 2.0945709 -0.029336194 -0.016086454 -2.9086169
1500 0 -2.8975934 1.0123866 2.009477 -0.036498498 -0.01841842 -2.9160118 1500 0 -2.8975934 1.0123866 2.009477 -0.036498498 -0.01841842 -2.9160118
1550 0 -2.903576 1.0046986 1.9380791 -0.037683327 -0.020970768 -2.9245468 1550 0 -2.903576 1.0046986 1.9380791 -0.037683327 -0.020970768 -2.9245468
1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 -0.024234721 -2.9303646 1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 -0.024234721 -2.9303646
Loop time of 0.0329762 on 4 procs for 188 steps with 800 atoms Loop time of 0.0294311 on 4 procs for 188 steps with 800 atoms
100.1% CPU use with 4 MPI tasks x no OpenMP threads 101.1% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = force tolerance Stopping criterion = force tolerance
@ -263,12 +263,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.017398 | 0.017577 | 0.017932 | 0.2 | 53.30 Pair | 0.016194 | 0.016255 | 0.0163 | 0.0 | 55.23
Neigh | 0.00051427 | 0.00052792 | 0.00054002 | 0.0 | 1.60 Neigh | 0.00050688 | 0.0005179 | 0.00053 | 0.0 | 1.76
Comm | 0.0033214 | 0.0037473 | 0.0040131 | 0.4 | 11.36 Comm | 0.0030935 | 0.0031458 | 0.0031939 | 0.1 | 10.69
Output | 0.00013399 | 0.00013644 | 0.00014377 | 0.0 | 0.41 Output | 0.00011897 | 0.00012201 | 0.00013018 | 0.0 | 0.41
Modify | 0.00018668 | 0.00020236 | 0.00021911 | 0.1 | 0.61 Modify | 0.00016952 | 0.0001781 | 0.00018668 | 0.0 | 0.61
Other | | 0.01079 | | | 32.71 Other | | 0.009212 | | | 31.30
Nlocal: 200 ave 202 max 196 min Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 0 0 2 1 Histogram: 1 0 0 0 0 0 0 0 2 1
@ -284,7 +284,7 @@ Dangerous builds = 0
minimize 0.0 1.0 10000 100000 minimize 0.0 1.0 10000 100000
Memory usage per processor = 3.60176 Mbytes Memory usage per processor = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 3.5527137e-17 -2.9061298 1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 3.5527137e-17 -2.9061298
1600 0 -2.9046586 1.0529014 2.0593731 -0.050860896 -0.0020973121 -2.9067559 1600 0 -2.9046586 1.0529014 2.0593731 -0.050860896 -0.0020973121 -2.9067559
1650 0 -2.9077781 0.98217454 2.0557227 -0.053762924 -0.0037318755 -2.91151 1650 0 -2.9077781 0.98217454 2.0557227 -0.053762924 -0.0037318755 -2.91151
@ -378,9 +378,9 @@ Step Temp PotEng Pxx Pyy Pxy 3 emin
6050 0 -3.0313105 0.9590106 1.959899 0.10814531 -0.084790331 -3.1161008 6050 0 -3.0313105 0.9590106 1.959899 0.10814531 -0.084790331 -3.1161008
6100 0 -3.0313244 0.9580272 1.9605104 0.10879691 -0.08493735 -3.1162617 6100 0 -3.0313244 0.9580272 1.9605104 0.10879691 -0.08493735 -3.1162617
6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -0.084945274 -3.1162837 6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -0.084945274 -3.1162837
Loop time of 0.917613 on 4 procs for 4538 steps with 800 atoms Loop time of 0.833589 on 4 procs for 4538 steps with 800 atoms
99.6% CPU use with 4 MPI tasks x no OpenMP threads 99.7% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = force tolerance Stopping criterion = force tolerance
@ -394,12 +394,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.49716 | 0.5033 | 0.51238 | 0.9 | 54.85 Pair | 0.45739 | 0.47006 | 0.47928 | 1.2 | 56.39
Neigh | 0.0065906 | 0.0068512 | 0.0069604 | 0.2 | 0.75 Neigh | 0.006587 | 0.0068482 | 0.0069439 | 0.2 | 0.82
Comm | 0.094408 | 0.10467 | 0.11346 | 2.5 | 11.41 Comm | 0.089155 | 0.097262 | 0.11111 | 2.7 | 11.67
Output | 0.0040958 | 0.0041735 | 0.0043962 | 0.2 | 0.45 Output | 0.0035946 | 0.0036807 | 0.0039296 | 0.2 | 0.44
Modify | 0.0052106 | 0.0053825 | 0.0055635 | 0.2 | 0.59 Modify | 0.0051167 | 0.0053424 | 0.005434 | 0.2 | 0.64
Other | | 0.2932 | | | 31.96 Other | | 0.2504 | | | 30.04
Nlocal: 200 ave 203 max 197 min Nlocal: 200 ave 203 max 197 min
Histogram: 1 0 0 1 0 0 1 0 0 1 Histogram: 1 0 0 1 0 0 1 0 0 1
@ -415,7 +415,7 @@ Dangerous builds = 0
minimize 0.0 1.0e-2 10000 100000 minimize 0.0 1.0e-2 10000 100000
Memory usage per processor = 3.60176 Mbytes Memory usage per processor = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -3.5527137e-17 -3.0313384 6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -3.5527137e-17 -3.0313384
6150 0 -3.0304428 0.9947235 1.9969091 0.10935746 -0.00091797415 -3.0313608 6150 0 -3.0304428 0.9947235 1.9969091 0.10935746 -0.00091797415 -3.0313608
6200 0 -3.0303022 1.0001878 2.000297 0.10984247 -0.0010859161 -3.0313882 6200 0 -3.0303022 1.0001878 2.000297 0.10984247 -0.0010859161 -3.0313882
@ -448,9 +448,9 @@ Step Temp PotEng Pxx Pyy Pxy 3 emin
7550 0 -3.0303533 1.0000018 1.9999949 0.10769873 -0.0010415749 -3.0313949 7550 0 -3.0303533 1.0000018 1.9999949 0.10769873 -0.0010415749 -3.0313949
7600 0 -3.0303529 1.0000017 2.0000034 0.10770161 -0.0010419517 -3.0313949 7600 0 -3.0303529 1.0000017 2.0000034 0.10770161 -0.0010419517 -3.0313949
7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 -0.0010421819 -3.0313949 7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 -0.0010421819 -3.0313949
Loop time of 0.320295 on 4 procs for 1477 steps with 800 atoms Loop time of 0.279601 on 4 procs for 1477 steps with 800 atoms
99.5% CPU use with 4 MPI tasks x no OpenMP threads 99.9% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = force tolerance Stopping criterion = force tolerance
@ -464,12 +464,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.16982 | 0.17493 | 0.18263 | 1.2 | 54.61 Pair | 0.15759 | 0.16061 | 0.16246 | 0.5 | 57.44
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.032802 | 0.041339 | 0.047369 | 2.7 | 12.91 Comm | 0.026405 | 0.029149 | 0.033293 | 1.5 | 10.43
Output | 0.0013659 | 0.0013915 | 0.0014555 | 0.1 | 0.43 Output | 0.0011969 | 0.0012203 | 0.0012867 | 0.1 | 0.44
Modify | 0.0018022 | 0.0019018 | 0.0019994 | 0.2 | 0.59 Modify | 0.0017877 | 0.0018381 | 0.0019131 | 0.1 | 0.66
Other | | 0.1007 | | | 31.45 Other | | 0.08679 | | | 31.04
Nlocal: 200 ave 203 max 197 min Nlocal: 200 ave 203 max 197 min
Histogram: 1 0 0 1 0 0 1 0 0 1 Histogram: 1 0 0 1 0 0 1 0 0 1
@ -489,7 +489,7 @@ fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 nreset 100
minimize 0.0 1.0e-4 10000 100000 minimize 0.0 1.0e-4 10000 100000
Memory usage per processor = 3.60176 Mbytes Memory usage per processor = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 3.5527137e-17 -3.0303527 7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 3.5527137e-17 -3.0303527
7650 0 -3.030353 0.9999904 2.0000076 0.10770145 2.9878713e-07 -3.0303527 7650 0 -3.030353 0.9999904 2.0000076 0.10770145 2.9878713e-07 -3.0303527
7700 0 -3.0303532 1.0000001 1.9999991 0.10770283 4.6315231e-07 -3.0303527 7700 0 -3.0303532 1.0000001 1.9999991 0.10770283 4.6315231e-07 -3.0303527
@ -504,9 +504,9 @@ Step Temp PotEng Pxx Pyy Pxy 3 emin
8150 0 -3.0303532 1.0000003 2.0000002 0.10770398 -1.4421314e-09 -3.0303532 8150 0 -3.0303532 1.0000003 2.0000002 0.10770398 -1.4421314e-09 -3.0303532
8200 0 -3.0303532 1.0000001 2.0000001 0.10770407 7.0744514e-10 -3.0303532 8200 0 -3.0303532 1.0000001 2.0000001 0.10770407 7.0744514e-10 -3.0303532
8201 0 -3.0303532 0.99999993 2 0.10770406 3.9670625e-09 -3.0303532 8201 0 -3.0303532 0.99999993 2 0.10770406 3.9670625e-09 -3.0303532
Loop time of 0.129254 on 4 procs for 594 steps with 800 atoms Loop time of 0.118568 on 4 procs for 594 steps with 800 atoms
99.8% CPU use with 4 MPI tasks x no OpenMP threads 99.7% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = force tolerance Stopping criterion = force tolerance
@ -520,12 +520,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.068712 | 0.07072 | 0.073833 | 0.7 | 54.71 Pair | 0.063769 | 0.065702 | 0.068746 | 0.7 | 55.41
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.01326 | 0.016652 | 0.019008 | 1.7 | 12.88 Comm | 0.011877 | 0.015052 | 0.017311 | 1.6 | 12.69
Output | 0.00053024 | 0.00053924 | 0.00056386 | 0.1 | 0.42 Output | 0.0004735 | 0.00048357 | 0.00051045 | 0.1 | 0.41
Modify | 0.00071311 | 0.00077671 | 0.00081825 | 0.2 | 0.60 Modify | 0.00073504 | 0.00075912 | 0.00081396 | 0.1 | 0.64
Other | | 0.04057 | | | 31.39 Other | | 0.03657 | | | 30.84
Nlocal: 200 ave 203 max 197 min Nlocal: 200 ave 203 max 197 min
Histogram: 1 0 0 1 0 0 1 0 0 1 Histogram: 1 0 0 1 0 0 1 0 0 1

36
examples/min/log.15Feb16.min.g++.1 → examples/min/log.5Oct16.min.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2d Lennard-Jones melt and subsequent energy minimization # 2d Lennard-Jones melt and subsequent energy minimization
units lj units lj
@ -58,20 +58,20 @@ Step Temp E_pair E_mol TotEng Press
800 3.3016275 -0.76569171 0 2.5318087 15.639335 800 3.3016275 -0.76569171 0 2.5318087 15.639335
900 3.4639203 -0.92788002 0 2.5317104 14.765912 900 3.4639203 -0.92788002 0 2.5317104 14.765912
1000 3.3256788 -0.79078181 0 2.5307399 15.599298 1000 3.3256788 -0.79078181 0 2.5307399 15.599298
Loop time of 0.200054 on 1 procs for 1000 steps with 800 atoms Loop time of 0.201747 on 1 procs for 1000 steps with 800 atoms
Performance: 2159417.710 tau/day, 4998.652 timesteps/s Performance: 2141296.412 tau/day, 4956.705 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads 99.6% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.12834 | 0.12834 | 0.12834 | 0.0 | 64.15 Pair | 0.12879 | 0.12879 | 0.12879 | 0.0 | 63.84
Neigh | 0.051023 | 0.051023 | 0.051023 | 0.0 | 25.50 Neigh | 0.051049 | 0.051049 | 0.051049 | 0.0 | 25.30
Comm | 0.0045159 | 0.0045159 | 0.0045159 | 0.0 | 2.26 Comm | 0.0043695 | 0.0043695 | 0.0043695 | 0.0 | 2.17
Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.05 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.04
Modify | 0.011642 | 0.011642 | 0.011642 | 0.0 | 5.82 Modify | 0.011838 | 0.011838 | 0.011838 | 0.0 | 5.87
Other | | 0.004437 | | | 2.22 Other | | 0.005622 | | | 2.79
Nlocal: 800 ave 800 max 800 min Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -104,9 +104,9 @@ Step Temp E_pair E_mol TotEng Press
1400 3.3256788 -2.9131297 0 0.40839199 1.7078217 1400 3.3256788 -2.9131297 0 0.40839199 1.7078217
1450 3.3256788 -2.9167506 0 0.40477104 1.7780477 1450 3.3256788 -2.9167506 0 0.40477104 1.7780477
1475 3.3256788 -2.9169436 0 0.4045781 1.7914542 1475 3.3256788 -2.9169436 0 0.4045781 1.7914542
Loop time of 0.241237 on 1 procs for 475 steps with 800 atoms Loop time of 0.231352 on 1 procs for 475 steps with 800 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.8% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -120,12 +120,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.1979 | 0.1979 | 0.1979 | 0.0 | 82.04 Pair | 0.18807 | 0.18807 | 0.18807 | 0.0 | 81.29
Neigh | 0.021076 | 0.021076 | 0.021076 | 0.0 | 8.74 Neigh | 0.02088 | 0.02088 | 0.02088 | 0.0 | 9.03
Comm | 0.0028479 | 0.0028479 | 0.0028479 | 0.0 | 1.18 Comm | 0.0028048 | 0.0028048 | 0.0028048 | 0.0 | 1.21
Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.04 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.03
Modify | 0.002037 | 0.002037 | 0.002037 | 0.0 | 0.84 Modify | 0.0020773 | 0.0020773 | 0.0020773 | 0.0 | 0.90
Other | | 0.01728 | | | 7.16 Other | | 0.01745 | | | 7.54
Nlocal: 800 ave 800 max 800 min Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

36
examples/min/log.15Feb16.min.g++.4 → examples/min/log.5Oct16.min.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2d Lennard-Jones melt and subsequent energy minimization # 2d Lennard-Jones melt and subsequent energy minimization
units lj units lj
@ -58,20 +58,20 @@ Step Temp E_pair E_mol TotEng Press
800 3.3016408 -0.76570603 0 2.5318077 15.639259 800 3.3016408 -0.76570603 0 2.5318077 15.639259
900 3.4621697 -0.92610292 0 2.5317391 14.773473 900 3.4621697 -0.92610292 0 2.5317391 14.773473
1000 3.3058424 -0.77076863 0 2.5309414 15.708171 1000 3.3058424 -0.77076863 0 2.5309414 15.708171
Loop time of 0.0792709 on 4 procs for 1000 steps with 800 atoms Loop time of 0.162444 on 4 procs for 1000 steps with 800 atoms
Performance: 5449666.950 tau/day, 12614.970 timesteps/s Performance: 2659379.051 tau/day, 6155.970 timesteps/s
94.3% CPU use with 4 MPI tasks x no OpenMP threads 78.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.033109 | 0.03398 | 0.035743 | 0.6 | 42.87 Pair | 0.032602 | 0.033969 | 0.034999 | 0.5 | 20.91
Neigh | 0.013423 | 0.013508 | 0.013607 | 0.1 | 17.04 Neigh | 0.013433 | 0.013719 | 0.013862 | 0.1 | 8.45
Comm | 0.019584 | 0.022177 | 0.023639 | 1.0 | 27.98 Comm | 0.08291 | 0.088224 | 0.099287 | 2.2 | 54.31
Output | 0.0001688 | 0.00018328 | 0.00020313 | 0.1 | 0.23 Output | 0.00084209 | 0.00093055 | 0.00097394 | 0.2 | 0.57
Modify | 0.0031462 | 0.0032172 | 0.0032594 | 0.1 | 4.06 Modify | 0.0030942 | 0.0033001 | 0.0035179 | 0.3 | 2.03
Other | | 0.006205 | | | 7.83 Other | | 0.0223 | | | 13.73
Nlocal: 200 ave 202 max 196 min Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 0 0 2 1 Histogram: 1 0 0 0 0 0 0 0 2 1
@ -100,9 +100,9 @@ Step Temp E_pair E_mol TotEng Press
1200 3.3058424 -2.8831122 0 0.41859789 1.6869035 1200 3.3058424 -2.8831122 0 0.41859789 1.6869035
1250 3.3058424 -2.8877971 0 0.413913 1.7276622 1250 3.3058424 -2.8877971 0 0.413913 1.7276622
1300 3.3058424 -2.8887969 0 0.41291311 1.7424655 1300 3.3058424 -2.8887969 0 0.41291311 1.7424655
Loop time of 0.053865 on 4 procs for 300 steps with 800 atoms Loop time of 0.048058 on 4 procs for 300 steps with 800 atoms
98.4% CPU use with 4 MPI tasks x no OpenMP threads 98.8% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -116,12 +116,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.032029 | 0.032993 | 0.034442 | 0.5 | 61.25 Pair | 0.03076 | 0.031581 | 0.032226 | 0.3 | 65.71
Neigh | 0.0037003 | 0.0038341 | 0.0038917 | 0.1 | 7.12 Neigh | 0.0037913 | 0.0038914 | 0.0039353 | 0.1 | 8.10
Comm | 0.0051906 | 0.0071514 | 0.0082016 | 1.4 | 13.28 Comm | 0.004194 | 0.0049016 | 0.0058777 | 1.0 | 10.20
Output | 8.1778e-05 | 8.5294e-05 | 9.5844e-05 | 0.1 | 0.16 Output | 6.3181e-05 | 6.6817e-05 | 7.7009e-05 | 0.1 | 0.14
Modify | 0.00035262 | 0.00036818 | 0.00039029 | 0.1 | 0.68 Modify | 0.00035 | 0.00036556 | 0.0003829 | 0.1 | 0.76
Other | | 0.009433 | | | 17.51 Other | | 0.007252 | | | 15.09
Nlocal: 200 ave 202 max 196 min Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 1 0 0 2 Histogram: 1 0 0 0 0 0 1 0 0 2

40
examples/msst/log.15Feb16.msst.g++.1 → examples/msst/log.5Oct16.msst.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# LJ test of msst shock dynamics # LJ test of msst shock dynamics
# Energy in eV, time in ps, distance in angstroms. # Energy in eV, time in ps, distance in angstroms.
@ -43,7 +43,7 @@ Neighbor list info ...
master list distance cutoff = 12 master list distance cutoff = 12
ghost atom cutoff = 12 ghost atom cutoff = 12
binsize = 6 -> bins = 17 17 17 binsize = 6 -> bins = 17 17 17
Memory usage per processor = 7.53726 Mbytes Memory usage per processor = 8.03726 Mbytes
Step Temp E_pair E_mol TotEng Press Step Temp E_pair E_mol TotEng Press
0 600 -1943.9014 0 -134.75058 992.06384 0 600 -1943.9014 0 -134.75058 992.06384
10 586.44651 -1917.3971 0 -149.11346 1306.17 10 586.44651 -1917.3971 0 -149.11346 1306.17
@ -56,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press
80 300.28534 -1056.589 0 -151.15321 8324.8812 80 300.28534 -1056.589 0 -151.15321 8324.8812
90 305.83368 -1073.3097 0 -151.14426 8175.2478 90 305.83368 -1073.3097 0 -151.14426 8175.2478
100 304.06857 -1067.9843 0 -151.14112 8191.234 100 304.06857 -1067.9843 0 -151.14112 8191.234
Loop time of 3.56196 on 1 procs for 100 steps with 23328 atoms Loop time of 3.5066 on 1 procs for 100 steps with 23328 atoms
Performance: 4.851 ns/day, 4.947 hours/ns, 28.074 timesteps/s Performance: 4.928 ns/day, 4.870 hours/ns, 28.518 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 3.404 | 3.404 | 3.404 | 0.0 | 95.56 Pair | 3.3534 | 3.3534 | 3.3534 | 0.0 | 95.63
Neigh | 0.069748 | 0.069748 | 0.069748 | 0.0 | 1.96 Neigh | 0.066456 | 0.066456 | 0.066456 | 0.0 | 1.90
Comm | 0.020276 | 0.020276 | 0.020276 | 0.0 | 0.57 Comm | 0.01981 | 0.01981 | 0.01981 | 0.0 | 0.56
Output | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.03 Output | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.03
Modify | 0.03792 | 0.03792 | 0.03792 | 0.0 | 1.06 Modify | 0.037752 | 0.037752 | 0.037752 | 0.0 | 1.08
Other | | 0.02909 | | | 0.82 Other | | 0.02825 | | | 0.81
Nlocal: 23328 ave 23328 max 23328 min Nlocal: 23328 ave 23328 max 23328 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -118,8 +118,8 @@ Fix MSST v0 = 8.97521e+05
Fix MSST p0 = 8.10679e+03 Fix MSST p0 = 8.10679e+03
Fix MSST e0 = to be -1.51141e+02 Fix MSST e0 = to be -1.51141e+02
Fix MSST initial strain rate of -3.20112e-02 established by reducing temperature by factor of 1.00000e-02 Fix MSST initial strain rate of -3.20112e-02 established by reducing temperature by factor of 1.00000e-02
Memory usage per processor = 7.54369 Mbytes Memory usage per processor = 8.04369 Mbytes
Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
100 301.02788 907.67474 -1058.8159 96.4602 96.4602 96.4602 8242.1214 8202.9779 8095.8693 -151.14112 1.5203428 -10.919311 0 0 9.1684318 100 301.02788 907.67474 -1058.8159 96.4602 96.4602 96.4602 8242.1214 8202.9779 8095.8693 -151.14112 1.5203428 -10.919311 0 0 9.1684318
110 297.71411 897.68288 -1048.8859 96.4602 96.4602 96.399397 8347.6253 8303.7121 8220.7572 -151.20299 1.439058 28.652258 0.017649501 -0.55980494 5.7336721 110 297.71411 897.68288 -1048.8859 96.4602 96.4602 96.399397 8347.6253 8303.7121 8220.7572 -151.20299 1.439058 28.652258 0.017649501 -0.55980494 5.7336721
120 295.64308 891.43821 -1042.72 96.4602 96.4602 96.340496 8431.6742 8379.2441 8331.5304 -151.28174 1.3655893 56.776734 0.034747125 -1.119263 2.3808018 120 295.64308 891.43821 -1042.72 96.4602 96.4602 96.340496 8431.6742 8379.2441 8331.5304 -151.28174 1.3655893 56.776734 0.034747125 -1.119263 2.3808018
@ -131,20 +131,20 @@ Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos ms
180 304.99 919.62151 -1071.3588 96.4602 96.4602 96.022824 8461.5542 8343.1436 8484.9824 -151.73733 0.99203387 -235.51793 0.12695926 -4.4693063 -15.685622 180 304.99 919.62151 -1071.3588 96.4602 96.4602 96.022824 8461.5542 8343.1436 8484.9824 -151.73733 0.99203387 -235.51793 0.12695926 -4.4693063 -15.685622
190 305.1148 919.99782 -1071.7807 96.4602 96.4602 95.9748 8498.7562 8371.4217 8514.4473 -151.78288 0.93937416 -273.43964 0.1408996 -5.0266132 -18.403999 190 305.1148 919.99782 -1071.7807 96.4602 96.4602 95.9748 8498.7562 8371.4217 8514.4473 -151.78288 0.93937416 -273.43964 0.1408996 -5.0266132 -18.403999
200 306.45829 924.0488 -1075.8787 96.4602 96.4602 95.927931 8488.9509 8385.2408 8529.6443 -151.82991 0.88654815 -324.00777 0.15450451 -5.583645 -21.055149 200 306.45829 924.0488 -1075.8787 96.4602 96.4602 95.927931 8488.9509 8385.2408 8529.6443 -151.82991 0.88654815 -324.00777 0.15450451 -5.583645 -21.055149
Loop time of 4.87683 on 1 procs for 100 steps with 23328 atoms Loop time of 4.74363 on 1 procs for 100 steps with 23328 atoms
Performance: 3.543 ns/day, 6.773 hours/ns, 20.505 timesteps/s Performance: 3.643 ns/day, 6.588 hours/ns, 21.081 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 3.4604 | 3.4604 | 3.4604 | 0.0 | 70.96 Pair | 3.366 | 3.366 | 3.366 | 0.0 | 70.96
Neigh | 0.13708 | 0.13708 | 0.13708 | 0.0 | 2.81 Neigh | 0.13476 | 0.13476 | 0.13476 | 0.0 | 2.84
Comm | 0.018285 | 0.018285 | 0.018285 | 0.0 | 0.37 Comm | 0.017403 | 0.017403 | 0.017403 | 0.0 | 0.37
Output | 0.01176 | 0.01176 | 0.01176 | 0.0 | 0.24 Output | 0.011465 | 0.011465 | 0.011465 | 0.0 | 0.24
Modify | 1.219 | 1.219 | 1.219 | 0.0 | 25.00 Modify | 1.1866 | 1.1866 | 1.1866 | 0.0 | 25.01
Other | | 0.03037 | | | 0.62 Other | | 0.02743 | | | 0.58
Nlocal: 23328 ave 23328 max 23328 min Nlocal: 23328 ave 23328 max 23328 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

44
examples/msst/log.15Feb16.msst.g++.4 → examples/msst/log.5Oct16.msst.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# LJ test of msst shock dynamics # LJ test of msst shock dynamics
# Energy in eV, time in ps, distance in angstroms. # Energy in eV, time in ps, distance in angstroms.
@ -43,7 +43,7 @@ Neighbor list info ...
master list distance cutoff = 12 master list distance cutoff = 12
ghost atom cutoff = 12 ghost atom cutoff = 12
binsize = 6 -> bins = 17 17 17 binsize = 6 -> bins = 17 17 17
Memory usage per processor = 4.74184 Mbytes Memory usage per processor = 5.24184 Mbytes
Step Temp E_pair E_mol TotEng Press Step Temp E_pair E_mol TotEng Press
0 600 -1943.9014 0 -134.75058 992.06384 0 600 -1943.9014 0 -134.75058 992.06384
10 586.47212 -1917.4465 0 -149.08565 1305.7368 10 586.47212 -1917.4465 0 -149.08565 1305.7368
@ -56,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press
80 299.37658 -1053.8476 0 -151.1519 8352.9467 80 299.37658 -1053.8476 0 -151.1519 8352.9467
90 304.24026 -1068.4941 0 -151.13319 8218.1594 90 304.24026 -1068.4941 0 -151.13319 8218.1594
100 301.9683 -1061.6332 0 -151.12284 8244.1277 100 301.9683 -1061.6332 0 -151.12284 8244.1277
Loop time of 0.933348 on 4 procs for 100 steps with 23328 atoms Loop time of 0.933851 on 4 procs for 100 steps with 23328 atoms
Performance: 18.514 ns/day, 1.296 hours/ns, 107.141 timesteps/s Performance: 18.504 ns/day, 1.297 hours/ns, 107.083 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads 99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.86277 | 0.86536 | 0.87057 | 0.3 | 92.72 Pair | 0.83046 | 0.85727 | 0.86953 | 1.7 | 91.80
Neigh | 0.017456 | 0.017565 | 0.017691 | 0.1 | 1.88 Neigh | 0.01685 | 0.017314 | 0.017519 | 0.2 | 1.85
Comm | 0.026787 | 0.033015 | 0.037011 | 2.1 | 3.54 Comm | 0.028471 | 0.041764 | 0.070721 | 8.3 | 4.47
Output | 0.00049233 | 0.00060636 | 0.00074911 | 0.4 | 0.06 Output | 0.00049806 | 0.00062126 | 0.00067735 | 0.3 | 0.07
Modify | 0.0094292 | 0.0099058 | 0.010101 | 0.3 | 1.06 Modify | 0.0090787 | 0.009689 | 0.0099437 | 0.4 | 1.04
Other | | 0.0069 | | | 0.74 Other | | 0.007188 | | | 0.77
Nlocal: 5832 ave 5850 max 5813 min Nlocal: 5832 ave 5850 max 5813 min
Histogram: 1 0 0 0 1 1 0 0 0 1 Histogram: 1 0 0 0 1 1 0 0 0 1
@ -118,8 +118,8 @@ Fix MSST v0 = 8.97521e+05
Fix MSST p0 = 8.18624e+03 Fix MSST p0 = 8.18624e+03
Fix MSST e0 = to be -1.51123e+02 Fix MSST e0 = to be -1.51123e+02
Fix MSST initial strain rate of -3.19005e-02 established by reducing temperature by factor of 1.00000e-02 Fix MSST initial strain rate of -3.19005e-02 established by reducing temperature by factor of 1.00000e-02
Memory usage per processor = 4.74184 Mbytes Memory usage per processor = 5.24184 Mbytes
Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
100 298.94862 901.40524 -1052.5281 96.4602 96.4602 96.4602 8270.9151 8253.4662 8175.4946 -151.12284 1.5098415 -10.744684 0 0 9.1051034 100 298.94862 901.40524 -1052.5281 96.4602 96.4602 96.4602 8270.9151 8253.4662 8175.4946 -151.12284 1.5098415 -10.744684 0 0 9.1051034
110 296.49826 894.01679 -1045.224 96.4602 96.4602 96.399609 8338.4937 8340.5504 8294.9909 -151.20723 1.4327442 23.73173 0.017588167 -0.55980562 5.6560557 110 296.49826 894.01679 -1045.224 96.4602 96.4602 96.399609 8338.4937 8340.5504 8294.9909 -151.20723 1.4327442 23.73173 0.017588167 -0.55980562 5.6560557
120 295.97607 892.44225 -1043.7239 96.4602 96.4602 96.340904 8377.6797 8385.921 8378.3042 -151.28169 1.3584606 24.672199 0.034628719 -1.1192655 2.2953307 120 295.97607 892.44225 -1043.7239 96.4602 96.4602 96.340904 8377.6797 8385.921 8378.3042 -151.28169 1.3584606 24.672199 0.034628719 -1.1192655 2.2953307
@ -131,20 +131,20 @@ Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos ms
180 305.86343 922.25514 -1073.9633 96.4602 96.4602 96.023049 8345.1853 8432.5201 8461.3276 -151.70813 0.97863988 -338.30793 0.12689398 -4.4693274 -15.815462 180 305.86343 922.25514 -1073.9633 96.4602 96.4602 96.023049 8345.1853 8432.5201 8461.3276 -151.70813 0.97863988 -338.30793 0.12689398 -4.4693274 -15.815462
190 307.44054 927.01052 -1078.7892 96.4602 96.4602 95.9747 8368.4081 8427.5109 8450.584 -151.77867 0.92329631 -416.89333 0.1409285 -5.0266346 -18.541801 190 307.44054 927.01052 -1078.7892 96.4602 96.4602 95.9747 8368.4081 8427.5109 8450.584 -151.77867 0.92329631 -416.89333 0.1409285 -5.0266346 -18.541801
200 308.43619 930.01265 -1081.8521 96.4602 96.4602 95.927349 8393.2058 8443.1265 8454.6733 -151.83947 0.8723277 -479.24592 0.1546734 -5.5836644 -21.20378 200 308.43619 930.01265 -1081.8521 96.4602 96.4602 95.927349 8393.2058 8443.1265 8454.6733 -151.83947 0.8723277 -479.24592 0.1546734 -5.5836644 -21.20378
Loop time of 1.2639 on 4 procs for 100 steps with 23328 atoms Loop time of 1.23008 on 4 procs for 100 steps with 23328 atoms
Performance: 13.672 ns/day, 1.755 hours/ns, 79.120 timesteps/s Performance: 14.048 ns/day, 1.708 hours/ns, 81.295 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads 99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.86747 | 0.87285 | 0.87567 | 0.3 | 69.06 Pair | 0.83631 | 0.84345 | 0.85189 | 0.8 | 68.57
Neigh | 0.035299 | 0.03557 | 0.035746 | 0.1 | 2.81 Neigh | 0.033866 | 0.03409 | 0.034339 | 0.1 | 2.77
Comm | 0.028839 | 0.031931 | 0.038177 | 2.0 | 2.53 Comm | 0.029796 | 0.038609 | 0.045779 | 3.5 | 3.14
Output | 0.0037065 | 0.0037336 | 0.0038128 | 0.1 | 0.30 Output | 0.0036259 | 0.0036446 | 0.0036905 | 0.0 | 0.30
Modify | 0.31184 | 0.31328 | 0.31455 | 0.2 | 24.79 Modify | 0.30399 | 0.30447 | 0.30495 | 0.1 | 24.75
Other | | 0.006528 | | | 0.52 Other | | 0.00582 | | | 0.47
Nlocal: 5832 ave 5874 max 5803 min Nlocal: 5832 ave 5874 max 5803 min
Histogram: 2 0 0 0 0 1 0 0 0 1 Histogram: 2 0 0 0 0 1 0 0 0 1

62
examples/nb3b/log.15Feb16.nb3b.g++.1 → examples/nb3b/log.5Oct16.nb3b.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# test of NB3B pair style with pair hybrid and KSpace solver # test of NB3B pair style with pair hybrid and KSpace solver
units real units real
@ -25,7 +25,7 @@ read_data data.nb3b
pair_style hybrid/overlay nb3b/harmonic lj/cut/coul/long 10.0 pair_style hybrid/overlay nb3b/harmonic lj/cut/coul/long 10.0
pair_coeff * * nb3b/harmonic MOH.nb3b.harmonic M O H pair_coeff * * nb3b/harmonic MOH.nb3b.harmonic M O H
Reading potential file MOH.nb3b.harmonic with DATE: 2013-06-28 Reading potential file MOH.nb3b.harmonic with DATE: 2016-07-29
pair_modify mix arithmetic pair_modify mix arithmetic
pair_coeff 1 1 lj/cut/coul/long 0.000000903 5.264325869 pair_coeff 1 1 lj/cut/coul/long 0.000000903 5.264325869
@ -59,9 +59,9 @@ thermo 50
minimize 1.0e-06 1.0e-08 1000 10000 minimize 1.0e-06 1.0e-08 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
EwaldDisp initialization ... EwaldDisp initialization ...
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220) WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
G vector = 0.269426 G vector = 0.269426
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220) WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
Neighbor list info ... Neighbor list info ...
4 neighbor list requests 4 neighbor list requests
update every 1 steps, delay 0 steps, check yes update every 1 steps, delay 0 steps, check yes
@ -70,19 +70,19 @@ Neighbor list info ...
ghost atom cutoff = 12 ghost atom cutoff = 12
binsize = 6 -> bins = 4 4 4 binsize = 6 -> bins = 4 4 4
vectors: nbox = 6, nkvec = 478 vectors: nbox = 6, nkvec = 478
Memory usage per processor = 16.5817 Mbytes Memory usage per processor = 17.039 Mbytes
Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume
0 -61505.983 0 0 -61505.983 198.11978 0 0 0 5426.6842 -20935.868 -46194.919 979.72809 22.5907 22.359 23.4708 0 0 0 11855.229 0 -61505.983 0 0 -61505.983 198.11978 0 0 0 5426.6842 -20935.868 -46194.919 979.72822 22.5907 22.359 23.4708 0 0 0 11855.229
4 -61506.604 0 0 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 1657.4299 22.5907 22.359 23.4708 0 0 0 11855.229 4 -61506.604 0 0 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 1657.43 22.5907 22.359 23.4708 0 0 0 11855.229
Loop time of 0.848486 on 1 procs for 4 steps with 1400 atoms Loop time of 0.434716 on 1 procs for 4 steps with 1400 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads 98.4% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
Energy initial, next-to-last, final = Energy initial, next-to-last, final =
-61505.9829 -61506.5882212 -61506.6041431 -61505.9829 -61506.5882615 -61506.60415
Force two-norm initial, final = 17.893 3.40908 Force two-norm initial, final = 17.893 3.40909
Force max component initial, final = 0.757547 0.131738 Force max component initial, final = 0.757547 0.131738
Final line search alpha, max atom move = 0.394559 0.0519786 Final line search alpha, max atom move = 0.394559 0.0519786
Iterations, force evaluations = 4 8 Iterations, force evaluations = 4 8
@ -90,14 +90,14 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.77228 | 0.77228 | 0.77228 | 0.0 | 91.02 Pair | 0.35925 | 0.35925 | 0.35925 | 0.0 | 82.64
Bond | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.04 Bond | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.07
Kspace | 0.074903 | 0.074903 | 0.074903 | 0.0 | 8.83 Kspace | 0.074097 | 0.074097 | 0.074097 | 0.0 | 17.04
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.07 Comm | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.14
Output | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0004158 | | | 0.05 Other | | 0.0004592 | | | 0.11
Nlocal: 1400 ave 1400 max 1400 min Nlocal: 1400 ave 1400 max 1400 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -123,9 +123,9 @@ fix 2 all temp/rescale 10 298.0 298.0 25.0 1.0
run 100 run 100
EwaldDisp initialization ... EwaldDisp initialization ...
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220) WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
G vector = 0.269426 G vector = 0.269426
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220) WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
Neighbor list info ... Neighbor list info ...
4 neighbor list requests 4 neighbor list requests
update every 1 steps, delay 5 steps, check yes update every 1 steps, delay 5 steps, check yes
@ -133,28 +133,28 @@ Neighbor list info ...
master list distance cutoff = 12 master list distance cutoff = 12
ghost atom cutoff = 12 ghost atom cutoff = 12
binsize = 6 -> bins = 4 4 4 binsize = 6 -> bins = 4 4 4
Memory usage per processor = 16.2067 Mbytes Memory usage per processor = 16.664 Mbytes
Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume
4 -60263.898 1242.7057 298 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 6449.147 22.5907 22.359 23.4708 0 0 0 11855.229 4 -60263.898 1242.7057 298 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 6449.1472 22.5907 22.359 23.4708 0 0 0 11855.229
50 -58769.885 1186.4036 284.49881 -59956.289 309.92499 0 0 0 6168.8458 -20249.062 -46185.998 21737.807 22.5907 22.359 23.4708 0 0 0 11855.229 50 -58769.885 1186.4036 284.49881 -59956.289 309.92499 0 0 0 6168.8458 -20249.062 -46185.998 21737.807 22.5907 22.359 23.4708 0 0 0 11855.229
100 -58865.196 1242.7057 298 -60107.902 371.56168 0 0 0 6422.4016 -20716.005 -46185.86 22887.006 22.5907 22.359 23.4708 0 0 0 11855.229 100 -58865.196 1242.7057 298 -60107.902 371.56168 0 0 0 6422.4016 -20716.005 -46185.86 22887.006 22.5907 22.359 23.4708 0 0 0 11855.229
104 -58865.334 1260.1244 302.177 -60125.458 386.24491 0 0 0 6377.3686 -20705.327 -46183.745 19154.01 22.5907 22.359 23.4708 0 0 0 11855.229 104 -58865.334 1260.1244 302.177 -60125.458 386.24491 0 0 0 6377.3686 -20705.327 -46183.745 19154.01 22.5907 22.359 23.4708 0 0 0 11855.229
Loop time of 17.467 on 1 procs for 100 steps with 1400 atoms Loop time of 7.88523 on 1 procs for 100 steps with 1400 atoms
Performance: 0.495 ns/day, 48.519 hours/ns, 5.725 timesteps/s Performance: 1.096 ns/day, 21.903 hours/ns, 12.682 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 16.477 | 16.477 | 16.477 | 0.0 | 94.33 Pair | 6.9318 | 6.9318 | 6.9318 | 0.0 | 87.91
Bond | 0.0069525 | 0.0069525 | 0.0069525 | 0.0 | 0.04 Bond | 0.0063558 | 0.0063558 | 0.0063558 | 0.0 | 0.08
Kspace | 0.84704 | 0.84704 | 0.84704 | 0.0 | 4.85 Kspace | 0.81841 | 0.81841 | 0.81841 | 0.0 | 10.38
Neigh | 0.10518 | 0.10518 | 0.10518 | 0.0 | 0.60 Neigh | 0.1015 | 0.1015 | 0.1015 | 0.0 | 1.29
Comm | 0.015078 | 0.015078 | 0.015078 | 0.0 | 0.09 Comm | 0.013201 | 0.013201 | 0.013201 | 0.0 | 0.17
Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00
Modify | 0.0071354 | 0.0071354 | 0.0071354 | 0.0 | 0.04 Modify | 0.0064344 | 0.0064344 | 0.0064344 | 0.0 | 0.08
Other | | 0.008824 | | | 0.05 Other | | 0.007411 | | | 0.09
Nlocal: 1400 ave 1400 max 1400 min Nlocal: 1400 ave 1400 max 1400 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -170,4 +170,4 @@ Ave neighs/atom = 850.439
Ave special neighs/atom = 0.8 Ave special neighs/atom = 0.8
Neighbor list builds = 2 Neighbor list builds = 2
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:18 Total wall time: 0:00:08

60
examples/nb3b/log.15Feb16.nb3b.g++.4 → examples/nb3b/log.5Oct16.nb3b.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# test of NB3B pair style with pair hybrid and KSpace solver # test of NB3B pair style with pair hybrid and KSpace solver
units real units real
@ -25,7 +25,7 @@ read_data data.nb3b
pair_style hybrid/overlay nb3b/harmonic lj/cut/coul/long 10.0 pair_style hybrid/overlay nb3b/harmonic lj/cut/coul/long 10.0
pair_coeff * * nb3b/harmonic MOH.nb3b.harmonic M O H pair_coeff * * nb3b/harmonic MOH.nb3b.harmonic M O H
Reading potential file MOH.nb3b.harmonic with DATE: 2013-06-28 Reading potential file MOH.nb3b.harmonic with DATE: 2016-07-29
pair_modify mix arithmetic pair_modify mix arithmetic
pair_coeff 1 1 lj/cut/coul/long 0.000000903 5.264325869 pair_coeff 1 1 lj/cut/coul/long 0.000000903 5.264325869
@ -59,9 +59,9 @@ thermo 50
minimize 1.0e-06 1.0e-08 1000 10000 minimize 1.0e-06 1.0e-08 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
EwaldDisp initialization ... EwaldDisp initialization ...
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220) WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
G vector = 0.269426 G vector = 0.269426
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220) WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
Neighbor list info ... Neighbor list info ...
4 neighbor list requests 4 neighbor list requests
update every 1 steps, delay 0 steps, check yes update every 1 steps, delay 0 steps, check yes
@ -72,17 +72,17 @@ Neighbor list info ...
vectors: nbox = 6, nkvec = 478 vectors: nbox = 6, nkvec = 478
Memory usage per processor = 16.9507 Mbytes Memory usage per processor = 16.9507 Mbytes
Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume
0 -61505.983 0 0 -61505.983 198.11978 0 0 0 5426.6842 -20935.868 -46194.919 979.72809 22.5907 22.359 23.4708 0 0 0 11855.229 0 -61505.983 0 0 -61505.983 198.11978 0 0 0 5426.6842 -20935.868 -46194.919 979.72822 22.5907 22.359 23.4708 0 0 0 11855.229
4 -61506.604 0 0 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 1657.4299 22.5907 22.359 23.4708 0 0 0 11855.229 4 -61506.604 0 0 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 1657.43 22.5907 22.359 23.4708 0 0 0 11855.229
Loop time of 0.254354 on 4 procs for 4 steps with 1400 atoms Loop time of 0.129448 on 4 procs for 4 steps with 1400 atoms
99.0% CPU use with 4 MPI tasks x no OpenMP threads 99.4% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
Energy initial, next-to-last, final = Energy initial, next-to-last, final =
-61505.9829 -61506.5882212 -61506.6041431 -61505.9829 -61506.5882615 -61506.60415
Force two-norm initial, final = 17.893 3.40908 Force two-norm initial, final = 17.893 3.40909
Force max component initial, final = 0.757547 0.131738 Force max component initial, final = 0.757547 0.131738
Final line search alpha, max atom move = 0.394559 0.0519786 Final line search alpha, max atom move = 0.394559 0.0519786
Iterations, force evaluations = 4 8 Iterations, force evaluations = 4 8
@ -90,14 +90,14 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.07247 | 0.17424 | 0.22771 | 14.9 | 68.50 Pair | 0.082641 | 0.0934 | 0.10605 | 3.3 | 72.15
Bond | 8.5115e-05 | 9.495e-05 | 0.0001049 | 0.1 | 0.04 Bond | 7.2002e-05 | 7.9215e-05 | 8.6546e-05 | 0.1 | 0.06
Kspace | 0.024093 | 0.07615 | 0.17696 | 22.2 | 29.94 Kspace | 0.021445 | 0.032612 | 0.04218 | 4.9 | 25.19
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0019753 | 0.0034024 | 0.0047915 | 2.0 | 1.34 Comm | 0.0015318 | 0.0030052 | 0.0042045 | 2.1 | 2.32
Output | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0004643 | | | 0.18 Other | | 0.0003518 | | | 0.27
Nlocal: 350 ave 399 max 305 min Nlocal: 350 ave 399 max 305 min
Histogram: 1 1 0 0 0 0 0 0 1 1 Histogram: 1 1 0 0 0 0 0 0 1 1
@ -123,9 +123,9 @@ fix 2 all temp/rescale 10 298.0 298.0 25.0 1.0
run 100 run 100
EwaldDisp initialization ... EwaldDisp initialization ...
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220) WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
G vector = 0.269426 G vector = 0.269426
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220) WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
Neighbor list info ... Neighbor list info ...
4 neighbor list requests 4 neighbor list requests
update every 1 steps, delay 5 steps, check yes update every 1 steps, delay 5 steps, check yes
@ -135,26 +135,26 @@ Neighbor list info ...
binsize = 6 -> bins = 4 4 4 binsize = 6 -> bins = 4 4 4
Memory usage per processor = 16.5757 Mbytes Memory usage per processor = 16.5757 Mbytes
Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume
4 -60263.898 1242.7057 298 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 6449.147 22.5907 22.359 23.4708 0 0 0 11855.229 4 -60263.898 1242.7057 298 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 6449.1472 22.5907 22.359 23.4708 0 0 0 11855.229
50 -58769.885 1186.4036 284.49881 -59956.289 309.92499 0 0 0 6168.8458 -20249.062 -46185.998 21737.807 22.5907 22.359 23.4708 0 0 0 11855.229 50 -58769.885 1186.4036 284.49881 -59956.289 309.92499 0 0 0 6168.8458 -20249.062 -46185.998 21737.807 22.5907 22.359 23.4708 0 0 0 11855.229
100 -58865.196 1242.7057 298 -60107.902 371.56168 0 0 0 6422.4016 -20716.005 -46185.86 22887.006 22.5907 22.359 23.4708 0 0 0 11855.229 100 -58865.196 1242.7057 298 -60107.902 371.56168 0 0 0 6422.4016 -20716.005 -46185.86 22887.006 22.5907 22.359 23.4708 0 0 0 11855.229
104 -58865.334 1260.1244 302.177 -60125.458 386.24491 0 0 0 6377.3686 -20705.327 -46183.745 19154.01 22.5907 22.359 23.4708 0 0 0 11855.229 104 -58865.334 1260.1244 302.177 -60125.458 386.24491 0 0 0 6377.3686 -20705.327 -46183.745 19154.01 22.5907 22.359 23.4708 0 0 0 11855.229
Loop time of 4.80696 on 4 procs for 100 steps with 1400 atoms Loop time of 2.3186 on 4 procs for 100 steps with 1400 atoms
Performance: 1.797 ns/day, 13.353 hours/ns, 20.803 timesteps/s Performance: 3.726 ns/day, 6.441 hours/ns, 43.129 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads 99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.4587 | 3.5531 | 4.4418 | 64.9 | 73.91 Pair | 1.7054 | 1.8352 | 1.9875 | 8.4 | 79.15
Bond | 0.0018251 | 0.0019184 | 0.0019794 | 0.1 | 0.04 Bond | 0.0015972 | 0.0017807 | 0.0019476 | 0.3 | 0.08
Kspace | 0.21553 | 0.22335 | 0.231 | 1.4 | 4.65 Kspace | 0.21511 | 0.22245 | 0.23383 | 1.6 | 9.59
Neigh | 0.026918 | 0.02694 | 0.026957 | 0.0 | 0.56 Neigh | 0.026175 | 0.026182 | 0.026186 | 0.0 | 1.13
Comm | 0.096146 | 0.98534 | 3.08 | 123.3 | 20.50 Comm | 0.062151 | 0.21516 | 0.34573 | 24.7 | 9.28
Output | 0.00012541 | 0.00017965 | 0.00030398 | 0.5 | 0.00 Output | 0.0001421 | 0.00016701 | 0.00020218 | 0.2 | 0.01
Modify | 0.0023086 | 0.0030754 | 0.0038064 | 1.2 | 0.06 Modify | 0.0021067 | 0.0031134 | 0.0037572 | 1.2 | 0.13
Other | | 0.0131 | | | 0.27 Other | | 0.01456 | | | 0.63
Nlocal: 350 ave 357 max 340 min Nlocal: 350 ave 357 max 340 min
Histogram: 1 0 0 0 0 0 1 1 0 1 Histogram: 1 0 0 0 0 0 1 1 0 1
@ -170,4 +170,4 @@ Ave neighs/atom = 850.439
Ave special neighs/atom = 0.8 Ave special neighs/atom = 0.8
Neighbor list builds = 2 Neighbor list builds = 2
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:05 Total wall time: 0:00:02

2
examples/neb/log.28Sep16.neb.hop1.g++.4 → examples/neb/log.5Oct16.neb.hop1.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (27 Sep 2016) LAMMPS (5 Oct 2016)
Running on 4 partitions of processors Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 4327.2753 2746.3378 0.3387091 5.0075576 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969 0 4327.2753 2746.3378 0.3387091 5.0075576 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969

2
examples/neb/log.28Sep16.neb.hop1.g++.8 → examples/neb/log.5Oct16.neb.hop1.g++.8
View File

@ -1,4 +1,4 @@
LAMMPS (27 Sep 2016) LAMMPS (5 Oct 2016)
Running on 4 partitions of processors Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 4327.2753 2746.3378 0.3387091 5.0075576 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969 0 4327.2753 2746.3378 0.3387091 5.0075576 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969

2
examples/neb/log.28Sep16.neb.hop2.g++.4 → examples/neb/log.5Oct16.neb.hop2.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (27 Sep 2016) LAMMPS (5 Oct 2016)
Running on 4 partitions of processors Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 14.104748 10.419633 0.24852044 5.0039071 8.2116049 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305 0 14.104748 10.419633 0.24852044 5.0039071 8.2116049 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305

2
examples/neb/log.28Sep16.neb.hop2.g++.8 → examples/neb/log.5Oct16.neb.hop2.g++.8
View File

@ -1,4 +1,4 @@
LAMMPS (27 Sep 2016) LAMMPS (5 Oct 2016)
Running on 4 partitions of processors Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 14.104748 10.419633 0.24852044 5.0039071 8.2116049 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305 0 14.104748 10.419633 0.24852044 5.0039071 8.2116049 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305

2
examples/neb/log.28Sep16.neb.sivac.g++.3 → examples/neb/log.5Oct16.neb.sivac.g++.3
View File

@ -1,4 +1,4 @@
LAMMPS (27 Sep 2016) LAMMPS (5 Oct 2016)
Running on 3 partitions of processors Running on 3 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.5 -2212.4096 1 -2211.7959 0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.5 -2212.4096 1 -2211.7959

2
examples/neb/log.28Sep16.neb.sivac.g++.6 → examples/neb/log.5Oct16.neb.sivac.g++.6
View File

@ -1,4 +1,4 @@
LAMMPS (27 Sep 2016) LAMMPS (5 Oct 2016)
Running on 3 partitions of processors Running on 3 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.5 -2212.4096 1 -2211.7959 0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.5 -2212.4096 1 -2211.7959

2
examples/neb/log.28Sep16.neb.sivac.g++.9 → examples/neb/log.5Oct16.neb.sivac.g++.9
View File

@ -1,4 +1,4 @@
LAMMPS (27 Sep 2016) LAMMPS (5 Oct 2016)
Running on 3 partitions of processors Running on 3 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.5 -2212.4096 1 -2211.7959 0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.5 -2212.4096 1 -2211.7959

18
examples/nemd/log.15Feb16.nemd.g++.1 → examples/nemd/log.5Oct16.nemd.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (15 Feb 2016) LAMMPS (5 Oct 2016)
# 2d NEMD simulation # 2d NEMD simulation
units lj units lj
@ -101,20 +101,20 @@ Step Temp E_pair E_mol TotEng Press Volume
48000 1.0401524 0.3420245 0 1.3756759 6.8016042 189.52855 48000 1.0401524 0.3420245 0 1.3756759 6.8016042 189.52855
49000 1.0023407 0.31833091 0 1.314407 6.7385662 189.52855 49000 1.0023407 0.31833091 0 1.314407 6.7385662 189.52855
50000 1.0566272 0.28657142 0 1.3365947 6.261203 189.52855 50000 1.0566272 0.28657142 0 1.3365947 6.261203 189.52855
Loop time of 1.1489 on 1 procs for 50000 steps with 160 atoms Loop time of 1.14585 on 1 procs for 50000 steps with 160 atoms
Performance: 18800575.740 tau/day, 43519.851 timesteps/s Performance: 18850616.224 tau/day, 43635.686 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.20048 | 0.20048 | 0.20048 | 0.0 | 17.45 Pair | 0.19375 | 0.19375 | 0.19375 | 0.0 | 16.91
Neigh | 0.16117 | 0.16117 | 0.16117 | 0.0 | 14.03 Neigh | 0.17407 | 0.17407 | 0.17407 | 0.0 | 15.19
Comm | 0.048121 | 0.048121 | 0.048121 | 0.0 | 4.19 Comm | 0.046638 | 0.046638 | 0.046638 | 0.0 | 4.07
Output | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.05 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.03
Modify | 0.67693 | 0.67693 | 0.67693 | 0.0 | 58.92 Modify | 0.66586 | 0.66586 | 0.66586 | 0.0 | 58.11
Other | | 0.06166 | | | 5.37 Other | | 0.06522 | | | 5.69
Nlocal: 160 ave 160 max 160 min Nlocal: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

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