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Fastest DFT Dirac #21

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certik
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@certik certik commented Oct 25, 2023 •
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TODO:

  • Refactor these changes so that regular use is unaffected
    • Put the new eigensolver into a new subroutine
    • Expose accurate_eigensolver = .false. to the top driver
    • Either keep symmetry check commented out, or expose via a parameter

Run with:

$ fpm test --profile=release --flag "-ffast-math -march=native -framework Accelerate " test_dft_dirac_fast --verbose
$ time build/gfortran_BDCD69B59C14BD7C/test/test_dft_dirac_fast
 SCF iteration:           1
 SCF iteration:           2
 SCF iteration:           3
 SCF iteration:           4
 SCF iteration:           5
 SCF iteration:           6
 SCF iteration:           7
 SCF convergence error:   2.4220418857676123     
 SCF iteration:           8
 SCF convergence error:   5.9357534701121040E-003
 SCF iteration:           9
 SCF convergence error:   1.8806871048582252E-003
 SCF iteration:          10
 SCF convergence error:   1.0455984192958567E-004
 SCF iteration:          11
 SCF convergence error:   3.2101015676744282E-005
 SCF iteration:          12
 SCF convergence error:   1.1781998182414100E-005
 SCF iteration:          13
 SCF convergence error:   1.2883829185739160E-006
 SCF iteration:          14
 SCF convergence error:   8.7908847490325570E-007
 Comparison of calculated and reference energies

 Total energy:
               E           E_ref     error
 -28001.13232613 -28001.13232549  6.45E-07

 Eigenvalues:
   n               E           E_ref     error
   1  -4223.41902078  -4223.41902046  3.21E-07
   2   -789.48978230   -789.48978233  3.07E-08
   3   -761.37447596   -761.37447597  1.65E-08
   4   -622.84809453   -622.84809456  3.38E-08
   5   -199.42980561   -199.42980564  3.01E-08
   6   -186.66371306   -186.66371312  6.59E-08
   7   -154.70102661   -154.70102667  6.81E-08
   8   -134.54118022   -134.54118029  6.72E-08
   9   -128.01665731   -128.01665738  7.02E-08
  10    -50.78894802    -50.78894806  4.95E-08
  11    -45.03717123    -45.03717129  5.97E-08
  12    -36.68861043    -36.68861049  5.96E-08
  13    -27.52930618    -27.52930624  5.95E-08
  14    -25.98542885    -25.98542891  5.75E-08
  15    -13.88951417    -13.88951423  6.03E-08
  16    -13.48546963    -13.48546969  6.33E-08
  17    -11.29558706    -11.29558710  4.17E-08
  18     -9.05796421     -9.05796425  4.43E-08
  19     -7.06929559     -7.06929563  4.12E-08
  20     -3.79741619     -3.79741623  3.41E-08
  21     -3.50121715     -3.50121718  3.41E-08
  22     -0.14678836     -0.14678838  2.99E-08
  23     -0.11604714     -0.11604717  2.92E-08
  24     -1.74803993     -1.74803995  2.87E-08
  25     -1.10111897     -1.10111900  3.12E-08
  26     -0.77578414     -0.77578418  3.45E-08
  27     -0.10304078     -0.10304082  3.04E-08
  28     -0.08480199     -0.08480202  3.05E-08
  29     -0.16094726     -0.16094728  2.65E-08
build/gfortran_BDCD69B59C14BD7C/test/test_dft_dirac_fast  0.40s user 0.01s system 99% cpu 0.404 total

@HaoZeke
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HaoZeke commented Oct 25, 2023 •
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FC=$(which ifort) FFLAGS="-O3 -xHost -ipo -no-prec-div -fp-model fast=2" meson setup bbdir -Dwith_tests=True --buildtype="release"
The Meson build system
Version: 1.2.2
Source dir: /home/rgoswami/Git/Github/Fortran/featom
Build dir: /home/rgoswami/Git/Github/Fortran/featom/bbdir
Build type: native build
Project name: featom
Project version: 0.1.0
Fortran compiler for the host machine: /home/rgoswami/micromamba/envs/fe/bin/ifort (intel 2021.6.0 "ifort (IFORT) 2021.6.0 20220226")
Fortran linker for the host machine: /home/rgoswami/micromamba/envs/fe/bin/ifort ld.bfd 2.40
Host machine cpu family: x86_64
Host machine cpu: x86_64
Found pkg-config: /home/rgoswami/micromamba/envs/fe/bin/pkg-config (0.29.2)
Run-time dependency mkl-dynamic-lp64-seq found: YES 2023.2
Build targets in project: 10

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@certik
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certik commented Nov 4, 2023

Now I am getting:

$ time build/gfortran_565E65E7876A06C6/test/test_dft_dirac_fast
 SCF iteration:           1
 SCF iteration:           2
 SCF iteration:           3
 SCF iteration:           4
 SCF iteration:           5
 SCF iteration:           6
 SCF iteration:           7
 SCF convergence error:   2.4220427360905887     
 SCF iteration:           8
 SCF convergence error:   5.9356854835641570E-003
 SCF iteration:           9
 SCF convergence error:   1.8808454151439946E-003
 SCF iteration:          10
 SCF convergence error:   1.0470713459653780E-004
 SCF iteration:          11
 SCF convergence error:   3.1351717552752234E-005
 SCF iteration:          12
 SCF convergence error:   1.1768872354878113E-005
 SCF iteration:          13
 SCF convergence error:   1.4806355466134846E-006
 SCF iteration:          14
 SCF convergence error:   1.2302534742048010E-006
 Comparison of calculated and reference energies

 Total energy:
               E           E_ref     error
 -28001.13232593 -28001.13232549  4.44E-07

 Eigenvalues:
   n               E           E_ref     error
   1  -4223.41902067  -4223.41902046  2.16E-07
   2   -789.48978219   -789.48978233  1.45E-07
   3   -761.37447593   -761.37447597  4.10E-08
   4   -622.84809453   -622.84809456  3.56E-08
   5   -199.42980557   -199.42980564  7.33E-08
   6   -186.66371306   -186.66371312  6.80E-08
   7   -154.70102661   -154.70102667  6.69E-08
   8   -134.54118022   -134.54118029  7.39E-08
   9   -128.01665731   -128.01665738  6.98E-08
  10    -50.78894801    -50.78894806  5.64E-08
  11    -45.03717123    -45.03717129  6.10E-08
  12    -36.68861043    -36.68861049  5.81E-08
  13    -27.52930618    -27.52930624  5.81E-08
  14    -25.98542885    -25.98542891  5.96E-08
  15    -13.88951417    -13.88951423  6.22E-08
  16    -13.48546963    -13.48546969  5.95E-08
  17    -11.29558705    -11.29558710  4.38E-08
  18     -9.05796421     -9.05796425  4.14E-08
  19     -7.06929560     -7.06929563  3.80E-08
  20     -3.79741619     -3.79741623  3.64E-08
  21     -3.50121715     -3.50121718  3.50E-08
  22     -0.14678835     -0.14678838  3.12E-08
  23     -0.11604713     -0.11604717  3.12E-08
  24     -1.74803992     -1.74803995  3.07E-08
  25     -1.10111897     -1.10111900  3.33E-08
  26     -0.77578414     -0.77578418  3.52E-08
  27     -0.10304078     -0.10304082  3.20E-08
  28     -0.08480199     -0.08480202  3.18E-08
  29     -0.16094726     -0.16094728  2.62E-08
build/gfortran_565E65E7876A06C6/test/test_dft_dirac_fast  0.35s user 0.00s system 99% cpu 0.360 total

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@certik @HaoZeke