Match comparison for Eigenvalues sum (match type 12853)

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Input 31-acetylene_b3lyp.01-gs.inp

General information

Reference Precision Mean Standard deviation Midpoint Half width Status
-4.815925660000000e+00 2.410000000000000e-07 -4.815925863076924e+00 1.067811453879065e-06 -4.815926020000000e+00 1.089999999592806e-06 FAIL

Checks for this match

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

Reference: -4.8159256599999996, precision: 0.000000241
Run Value Difference Relative difference Status
spack_foss-2022a_ppc -4.815924940000000e+00 7.199999991769346e-07 2.987551863804708e+00 FAIL
cmake_foss_2022a_full_serial -4.815924950000000e+00 7.099999992377093e-07 2.946058088123275e+00 FAIL
cmake_foss_2022a_min_serial -4.815924950000000e+00 7.099999992377093e-07 2.946058088123275e+00 FAIL
cmake_foss_2022a_min_mpi -4.815927110000000e+00 -1.450000000069451e-06 -6.016597510661623e+00 FAIL
cmake_foss_2022a_full_mpi -4.815927110000000e+00 -1.450000000069451e-06 -6.016597510661623e+00 FAIL
spack_foss-2022a_serial_min -4.815924950000000e+00 7.099999992377093e-07 2.946058088123275e+00 FAIL
spack_foss-2022a_serial -4.815924950000000e+00 7.099999992377093e-07 2.946058088123275e+00 FAIL
spack_foss-2022a_mpi_min -4.815927110000000e+00 -1.450000000069451e-06 -6.016597510661623e+00 FAIL
spack_foss-2022a_mpi -4.815927110000000e+00 -1.450000000069451e-06 -6.016597510661623e+00 FAIL
spack_foss-2023a_mpi -4.815927110000000e+00 -1.450000000069451e-06 -6.016597510661623e+00 FAIL
spack_foss-2023a_mpi_min -4.815927110000000e+00 -1.450000000069451e-06 -6.016597510661623e+00 FAIL
spack_foss-2023a_mpi_debug -4.815927110000000e+00 -1.450000000069451e-06 -6.016597510661623e+00 FAIL
spack_foss-2023a_serial -4.815924950000000e+00 7.099999992377093e-07 2.946058088123275e+00 FAIL
spack_foss-2023a_serial_min -4.815924950000000e+00 7.099999992377093e-07 2.946058088123275e+00 FAIL
spack_foss-2022a_cuda_serial -4.815924930000000e+00 7.299999991161599e-07 3.029045639486140e+00 FAIL
spack_foss-2023a_mpi_opt -4.815927110000000e+00 -1.450000000069451e-06 -6.016597510661623e+00 FAIL
spack_foss-2023a_serial_debug -4.815924950000000e+00 7.099999992377093e-07 2.946058088123275e+00 FAIL
spack_foss-2023a_serial_opt -4.815924950000000e+00 7.099999992377093e-07 2.946058088123275e+00 FAIL
spack_foss-2023b_serial -4.815924950000000e+00 7.099999992377093e-07 2.946058088123275e+00 FAIL
spack_foss-2023a_serial_omp -4.815924950000000e+00 7.099999992377093e-07 2.946058088123275e+00 FAIL
spack_foss-2023a_mpi_omp -4.815927110000000e+00 -1.450000000069451e-06 -6.016597510661623e+00 FAIL
spack_intel-2023a_serial -4.815924960000000e+00 6.999999992984840e-07 2.904564312441842e+00 FAIL
spack_intel-2022a_serial_omp -4.815924950000000e+00 7.099999992377093e-07 2.946058088123275e+00 FAIL
spack_intel-2023a_serial_omp -4.815924950000000e+00 7.099999992377093e-07 2.946058088123275e+00 FAIL
spack_intel-2023a_impi -4.815927110000000e+00 -1.450000000069451e-06 -6.016597510661623e+00 FAIL
spack_intel-2022a_impi_omp -4.815927110000000e+00 -1.450000000069451e-06 -6.016597510661623e+00 FAIL