Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Coulomb benchmark #22

Draft
wants to merge 8 commits into
base: main
Choose a base branch
from
Draft

Coulomb benchmark #22

wants to merge 8 commits into from

Conversation

certik
Copy link
Contributor

@certik certik commented Nov 3, 2023 •
edited
Loading 

$ fpm test --profile=release --flag "-ffast-math -march=native" --verbose test_coulomb_dirac
$ time build/gfortran_565E65E7876A06C6/test/test_coulomb_dirac
  Z  rmax   Ne       a  p Nq DOFs
 92  50.0    7   100.0 18 19  252   -16817.941478305813

 Comparison of calculated and reference energies

 Total energy:
                   E               E_ref     error
 -16817.941478305813 -16817.941478425906  1.20E-07
 Eigenvalues:
   n                   E               E_ref     error
   1  -4861.198022999884  -4861.198023119372  1.19E-07
   2  -1257.395890258143  -1257.395890257889  2.55E-10
   3  -1089.611420919908  -1089.611420919875  3.27E-11
   4  -1257.395890258282  -1257.395890257889  3.93E-10
   5   -539.093341793825   -539.093341793890  6.55E-11
   6   -489.037087678193   -489.037087678200  7.28E-12
   7   -539.093341793501   -539.093341793890  3.89E-10
   8   -476.261595160984   -476.261595161155  1.71E-10
   9   -489.037087678142   -489.037087678200  5.82E-11
  10   -295.257844100390   -295.257844100397  7.28E-12
  11   -274.407758840061   -274.407758840065  3.64E-12
  12   -295.257844100288   -295.257844100397  1.09E-10
  13   -268.965877827046   -268.965877827130  8.37E-11
  14   -274.407758840072   -274.407758840065  7.28E-12
  15   -266.389447187878   -266.389447187816  6.18E-11
  16   -268.965877827126   -268.965877827130  3.64E-12
  17   -185.485191678483   -185.485191678552  6.91E-11
  18   -174.944613583466   -174.944613583462  3.64E-12
  19   -185.485191678566   -185.485191678552  1.46E-11
  20   -172.155252323671   -172.155252323737  6.55E-11
  21   -174.944613583462   -174.944613583462  0.00E+00
  22   -170.828937049922   -170.828937049879  4.37E-11
  23   -172.155252323715   -172.155252323737  2.18E-11
  24   -170.049934288523   -170.049934288552  2.91E-11
  25   -170.828937049890   -170.828937049879  1.09E-11
  26   -127.093638842303   -127.093638842631  3.27E-10
  27   -121.057538029563   -121.057538029549  1.46E-11
  28   -127.093638842616   -127.093638842631  1.46E-11
  29   -119.445271987104   -119.445271987141  3.64E-11
  30   -121.057538029552   -121.057538029549  3.64E-12
  31   -118.676410324380   -118.676410324351  2.91E-11
  32   -119.445271987133   -119.445271987141  7.28E-12
  33   -118.224144624899   -118.224144624903  3.64E-12
  34   -118.676410324337   -118.676410324351  1.46E-11
  35   -117.925825597333   -117.925825597293  4.00E-11
  36   -118.224144624906   -118.224144624903  3.64E-12
  37    -92.440787600921    -92.440787600943  2.18E-11
  38    -88.671749052020    -88.671749052017  3.64E-12
  39    -92.440787600932    -92.440787600943  1.09E-11
  40    -87.658287631864    -87.658287631893  2.91E-11
  41    -88.671749052017    -88.671749052017  0.00E+00
  42    -87.173966671970    -87.173966671948  2.18E-11
  43    -87.658287631886    -87.658287631893  7.28E-12
  44    -86.888766390930    -86.888766390941  1.09E-11
  45    -87.173966671948    -87.173966671948  0.00E+00
  46    -86.700519572834    -86.700519572809  2.55E-11
  47    -86.888766390941    -86.888766390941  0.00E+00
build/gfortran_565E65E7876A06C6/test/test_coulomb_dirac  0.06s user 0.00s system 97% cpu 0.068 total

@certik
Copy link
Contributor Author

certik commented Nov 3, 2023

Now it is:

$ time build/gfortran_565E65E7876A06C6/test/test_coulomb_dirac
  Z  rmax   Ne       a  p Nq DOFs
 92  50.0    7   100.0 18 19  252   -16817.941478294972

 Comparison of calculated and reference energies

 Total energy:
                   E               E_ref     error
 -16817.941478294972 -16817.941478425906  1.31E-07
 Eigenvalues:
   n                   E               E_ref     error
   1  -4861.198022999983  -4861.198023119372  1.19E-07
   2  -1257.395890265838  -1257.395890257889  7.95E-09
   3  -1089.611420927515  -1089.611420919875  7.64E-09
   4  -1257.395890249823  -1257.395890257889  8.07E-09
   5   -539.093341786913   -539.093341793890  6.98E-09
   6   -489.037087677327   -489.037087678200  8.73E-10
   7   -539.093341781507   -539.093341793890  1.24E-08
   8   -476.261595160264   -476.261595161155  8.91E-10
   9   -489.037087677425   -489.037087678200  7.75E-10
  10   -295.257844104093   -295.257844100397  3.70E-09
  11   -274.407758835881   -274.407758840065  4.18E-09
  12   -295.257844101881   -295.257844100397  1.48E-09
  13   -268.965877826377   -268.965877827130  7.53E-10
  14   -274.407758840222   -274.407758840065  1.56E-10
  15   -266.389447191017   -266.389447187816  3.20E-09
  16   -268.965877823732   -268.965877827130  3.40E-09
  17   -185.485191674648   -185.485191678552  3.90E-09
  18   -174.944613588166   -174.944613583462  4.70E-09
  19   -185.485191688342   -185.485191678552  9.79E-09
  20   -172.155252316799   -172.155252323737  6.94E-09
  21   -174.944613587231   -174.944613583462  3.77E-09
  22   -170.828937048194   -170.828937049879  1.68E-09
  23   -172.155252327335   -172.155252323737  3.60E-09
  24   -170.049934282280   -170.049934288552  6.27E-09
  25   -170.828937046092   -170.828937049879  3.79E-09
  26   -127.093638844566   -127.093638842631  1.94E-09
  27   -121.057538033740   -121.057538029549  4.19E-09
  28   -127.093638853490   -127.093638842631  1.09E-08
  29   -119.445271979213   -119.445271987141  7.93E-09
  30   -121.057538026485   -121.057538029549  3.06E-09
  31   -118.676410316264   -118.676410324351  8.09E-09
  32   -119.445271975383   -119.445271987141  1.18E-08
  33   -118.224144618838   -118.224144624903  6.06E-09
  34   -118.676410324482   -118.676410324351  1.31E-10
  35   -117.925825597980   -117.925825597293  6.88E-10
  36   -118.224144635129   -118.224144624903  1.02E-08
  37    -92.440787602878    -92.440787600943  1.94E-09
  38    -88.671749057474    -88.671749052017  5.46E-09
  39    -92.440787611693    -92.440787600943  1.08E-08
  40    -87.658287626869    -87.658287631893  5.02E-09
  41    -88.671749059467    -88.671749052017  7.45E-09
  42    -87.173966671293    -87.173966671948  6.55E-10
  43    -87.658287621020    -87.658287631893  1.09E-08
  44    -86.888766396889    -86.888766390941  5.95E-09
  45    -87.173966680304    -87.173966671948  8.36E-09
  46    -86.700519566570    -86.700519572809  6.24E-09
  47    -86.888766386059    -86.888766390941  4.88E-09
build/gfortran_565E65E7876A06C6/test/test_coulomb_dirac  0.05s user 0.00s system 97% cpu 0.052 total

@certik
Copy link
Contributor Author

certik commented Nov 4, 2023

Now I am getting:

$ time build/gfortran_565E65E7876A06C6/test/test_coulomb_dirac
  Z  rmax   Ne       a  p Nq DOFs
 92  50.0    7   100.0 18 19  252   -16991.208873006937

 Comparison of calculated and reference energies

 Total energy:
                   E               E_ref     error
 -16991.208873006937 -16991.208873101070  9.41E-08
 Eigenvalues:
   n                   E               E_ref     error
   1  -4861.198022999983  -4861.198023119372  1.19E-07
   2  -1257.395890265838  -1257.395890257889  7.95E-09
   3  -1089.611420915040  -1089.611420919875  4.83E-09
   4  -1257.395890263764  -1257.395890257889  5.88E-09
   5   -539.093341786913   -539.093341793890  6.98E-09
   6   -489.037087680459   -489.037087678200  2.26E-09
   7   -539.093341800057   -539.093341793890  6.17E-09
   8   -476.261595165561   -476.261595161155  4.41E-09
   9   -489.037087681536   -489.037087678200  3.34E-09
  10   -295.257844104093   -295.257844100397  3.70E-09
  11   -274.407758837770   -274.407758840065  2.30E-09
  12   -295.257844109172   -295.257844100397  8.77E-09
  13   -268.965877834155   -268.965877827130  7.02E-09
  14   -274.407758848054   -274.407758840065  7.99E-09
  15   -266.389447182391   -266.389447187816  5.42E-09
  16   -268.965877828283   -268.965877827130  1.15E-09
  17   -185.485191674648   -185.485191678552  3.90E-09
  18   -174.944613590429   -174.944613583462  6.97E-09
  19   -185.485191678468   -185.485191678552  8.37E-11
  20   -172.155252319335   -172.155252323737  4.40E-09
  21   -174.944613576867   -174.944613583462  6.60E-09
  22   -170.828937051167   -170.828937049879  1.29E-09
  23   -172.155252320415   -172.155252323737  3.32E-09
  24   -170.049934294355   -170.049934288552  5.80E-09
  25   -170.828937060371   -170.828937049879  1.05E-08
  26   -127.093638844566   -127.093638842631  1.94E-09
  27   -121.057538026940   -121.057538029549  2.61E-09
  28   -127.093638852788   -127.093638842631  1.02E-08
  29   -119.445271994689   -119.445271987141  7.55E-09
  30   -121.057538024008   -121.057538029549  5.54E-09
  31   -118.676410313972   -118.676410324351  1.04E-08
  32   -119.445271981574   -119.445271987141  5.57E-09
  33   -118.224144629690   -118.224144624903  4.79E-09
  34   -118.676410318752   -118.676410324351  5.60E-09
  35   -117.925825594612   -117.925825597293  2.68E-09
  36   -118.224144626794   -118.224144624903  1.89E-09
  37    -92.440787602878    -92.440787600943  1.94E-09
  38    -88.671749046935    -88.671749052017  5.08E-09
  39    -92.440787593991    -92.440787600943  6.95E-09
  40    -87.658287634076    -87.658287631893  2.18E-09
  41    -88.671749047953    -88.671749052017  4.06E-09
  42    -87.173966674007    -87.173966671948  2.06E-09
  43    -87.658287636532    -87.658287631893  4.64E-09
  44    -86.888766384705    -86.888766390941  6.24E-09
  45    -87.173966676677    -87.173966671948  4.73E-09
  46    -86.700519572474    -86.700519572809  3.35E-10
  47    -86.888766392029    -86.888766390941  1.09E-09
  48    -86.566875103392    -86.566875102359  1.03E-09
  49    -86.700519563779    -86.700519572809  9.03E-09
build/gfortran_565E65E7876A06C6/test/test_coulomb_dirac  0.04s user 0.00s system 95% cpu 0.049 total

@HaoZeke
Copy link
Contributor

HaoZeke commented Nov 5, 2023 •
edited
Loading

For featom and ifort I get:

FC=$(which ifort) FFLAGS="-O3 -xHost -ipo -no-prec-div -fp-model fast=2" meson setup bbdir -Dwith_tests=True --buildtype="release"
meson compile -C bbdir
Benchmark 1: ./bbdir/testCoulombDirac
  Time (mean ± σ):      37.0 ms ±   1.4 ms    [User: 33.0 ms, System: 3.8 ms]
  Range (min … max):    35.5 ms …  44.6 ms    77 runs
# Plain time
./bbdir/testCoulombDirac  0.03s user 0.00s system 99% cpu 0.038 total

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers
No reviews
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
2 participants
@certik @HaoZeke