Match comparison for Hartree energy (match type 25120)
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -5.242796937400001e+02 | 7.300000000000000e-07 | -5.242796936474999e+02 | 5.142360844561104e-07 | -5.242796944250000e+02 | 1.085000008060888e-06 | FAIL |
Checks for this match
- GPU builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -524.2796937400001, precision: 0.00000073| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | -5.242796940400000e+02 | -2.999998969244189e-07 | -4.109587629101628e-01 | PASS |
| spack_foss-2022a_cuda_serial | -5.242796955100000e+02 | -1.769999926182209e-06 | -2.424657433126313e+00 | FAIL |
| spack_foss-2022a_serial | -5.242796933400000e+02 | 4.000000899395673e-07 | 5.479453286843388e-01 | PASS |
| spack_foss-2022a_mpi | -5.242796933900000e+02 | 3.500000502754119e-07 | 4.794521236649478e-01 | PASS |
| spack_foss-2022a_serial_min | -5.242796933400000e+02 | 4.000000899395673e-07 | 5.479453286843388e-01 | PASS |
| spack_foss-2022a_mpi_min | -5.242796933900000e+02 | 3.500000502754119e-07 | 4.794521236649478e-01 | PASS |
| spack_foss-2022a_mpi_opt | -5.242796933900000e+02 | 3.500000502754119e-07 | 4.794521236649478e-01 | PASS |
| spack_foss-2022a_serial_opt | -5.242796933400000e+02 | 4.000000899395673e-07 | 5.479453286843388e-01 | PASS |
| spack_foss-2022a_serial_debug | -5.242796933400000e+02 | 4.000000899395673e-07 | 5.479453286843388e-01 | PASS |
| spack_foss-2023a_serial | -5.242796933400000e+02 | 4.000000899395673e-07 | 5.479453286843388e-01 | PASS |
| spack_foss-2022a_cuda_mpi_omp | -5.242796942100000e+02 | -4.699999180957093e-07 | -6.438355042406977e-01 | PASS |
| spack_foss-2023a_serial_omp | -5.242796934199999e+02 | 3.200001401637564e-07 | 4.383563563887075e-01 | PASS |
| spack_foss-2022a_mpi_debug | -5.242796933900000e+02 | 3.500000502754119e-07 | 4.794521236649478e-01 | PASS |
| spack_foss-2023a_serial_min | -5.242796933400000e+02 | 4.000000899395673e-07 | 5.479453286843388e-01 | PASS |
| spack_intel-2022a_serial_omp | -5.242796939400000e+02 | -1.999999312829459e-07 | -2.739725086067752e-01 | PASS |
| spack_intel-2023a_serial | -5.242796934400000e+02 | 3.000001242980943e-07 | 4.109590743809511e-01 | PASS |
| spack_intel-2023a_serial_omp | -5.242796933700000e+02 | 3.700000661410741e-07 | 5.068494056727042e-01 | PASS |
| spack_intel-2023a_impi | -5.242796934600000e+02 | 2.800001084324322e-07 | 3.835617923731948e-01 | PASS |
| spack_intel-2022a_impi_omp | -5.242796939400000e+02 | -1.999999312829459e-07 | -2.739725086067752e-01 | PASS |
| spack_foss-2022a_valgrind | -5.242796940200000e+02 | -2.799998810587567e-07 | -3.835614809024065e-01 | PASS |