Skip to content

Coulomb benchmark#22

Draft
certik wants to merge 8 commits into
atomic-solvers:mainfrom
certik:coulomb
Draft

Coulomb benchmark#22
certik wants to merge 8 commits into
atomic-solvers:mainfrom
certik:coulomb

Conversation

@certik

@certik certik commented Nov 3, 2023 •
edited
Loading

Copy link
Copy Markdown
Contributor 
$ 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

certik commented Nov 3, 2023

Copy link
Copy Markdown
Contributor Author

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

certik commented Nov 4, 2023

Copy link
Copy Markdown
Contributor Author

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

HaoZeke commented Nov 5, 2023 •
edited
Loading

Copy link
Copy Markdown
Contributor

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