Match comparison for Hartree-Fock energy Total (match type 12221)

Commits > Commit 235dfa244e23366de619648bda83df5634b8df23 > Input 03-xc.01-gs.inp

General information

Reference Precision Mean Standard deviation Midpoint Half width Status
-7.075695600000000e-01 8.729999999999999e-06 -7.075616480000003e-01 2.993325907843599e-08 -7.075616499999999e-01 2.999999998420932e-08 PASS

Checks for this match

  • MPI builders have different values.
  • Mid point of values far away from reference. Recentering may be necessary.
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Detailed information

Reference: -0.70756956, precision: 0.00000873
Run Value Difference Relative difference Status
foss-cmake-zen4: [foss2023a-serial, foss-min] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
foss-cmake-zen4: [foss2023a-serial, foss-full] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi] -7.075616800000000e-01 7.880000000071163e-06 9.026345933643944e-01 PASS
foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi] -7.075616800000000e-01 7.880000000071163e-06 9.026345933643944e-01 PASS
foss_cmake: [foss2022a-serial, foss-min] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
foss-serial-min: [foss2022a-serial] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
foss-serial-min: [foss2023b-serial] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
intel_autotools: [intel2023a-serial] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
foss-serial-min: [foss2023a-serial] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
foss_cmake: [foss2022a-serial, foss-full] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
foss-opt-full: [foss2023a-serial] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
foss-serial-full: [foss2023a-serial] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
foss-serial-full: [foss2023b-serial] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
foss-serial-debug: [foss2023a-serial] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
foss_mpi_opt_autotools: [foss2023a-mpi] -7.075616800000000e-01 7.880000000071163e-06 9.026345933643944e-01 PASS
intel_omp_autotools: [intel2023a-serial] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
intel_omp_autotools: [intel2022a-serial] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
foss_cmake: [foss2022a-mpi, foss-full-mpi] -7.075616800000000e-01 7.880000000071163e-06 9.026345933643944e-01 PASS
foss_cmake: [foss2023a-mpi, foss-full-mpi] -7.075616800000000e-01 7.880000000071163e-06 9.026345933643944e-01 PASS
foss-omp-full: [foss2023a-serial] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
foss-mpi-full: [foss2023a-mpi] -7.075616800000000e-01 7.880000000071163e-06 9.026345933643944e-01 PASS
foss_ppc_autotools: [foss2022a-serial] -7.075616200000000e-01 7.940000000039582e-06 9.095074455944540e-01 PASS
foss_cmake: [foss2022a-mpi, foss-min-mpi] -7.075616800000000e-01 7.880000000071163e-06 9.026345933643944e-01 PASS
foss_cmake: [foss2023a-mpi, foss-min-mpi] -7.075616800000000e-01 7.880000000071163e-06 9.026345933643944e-01 PASS
intel_mpi_autotools: [intel2023a-mpi] -7.075616800000000e-01 7.880000000071163e-06 9.026345933643944e-01 PASS
foss_mpi_debug_autotools: [foss2023a-mpi] -7.075616800000000e-01 7.880000000071163e-06 9.026345933643944e-01 PASS
foss-mpi-min: [foss2023a-mpi] -7.075616800000000e-01 7.880000000071163e-06 9.026345933643944e-01 PASS
foss-mpi-min: [foss2022a-mpi] -7.075616800000000e-01 7.880000000071163e-06 9.026345933643944e-01 PASS
foss_mpi_omp_autotools: [foss2023a-mpi] -7.075616800000000e-01 7.880000000071163e-06 9.026345933643944e-01 PASS
intel_mpi_omp_autotools: [intel2022a-mpi] -7.075616800000000e-01 7.880000000071163e-06 9.026345933643944e-01 PASS