Match comparison for Hartree energy (match type 28510)
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 4.641776690000000e+01 | 7.890000000000001e-06 | 4.641776973333334e+01 | 1.847061730965773e-06 | 4.641777006000000e+01 | 2.439999999381826e-06 | PASS |
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: 46.417766900000004, precision: 0.00000789| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_serial_min | 4.641777091000000e+01 | 4.009999997833802e-06 | 5.082382760245630e-01 | PASS |
| spack_foss-2023a_serial_opt | 4.641776779000000e+01 | 8.899999954792293e-07 | 1.128010133687236e-01 | PASS |
| spack_foss-2023a_serial_min | 4.641776779000000e+01 | 8.899999954792293e-07 | 1.128010133687236e-01 | PASS |
| spack_foss-2022a_serial | 4.641777091000000e+01 | 4.009999997833802e-06 | 5.082382760245630e-01 | PASS |
| spack_foss-2023a_serial | 4.641776779000000e+01 | 8.899999954792293e-07 | 1.128010133687236e-01 | PASS |
| spack_foss-2023b_serial | 4.641776779000000e+01 | 8.899999954792293e-07 | 1.128010133687236e-01 | PASS |
| spack_foss-2022a_ppc | 4.641776989000000e+01 | 2.989999998703752e-06 | 3.789607095948988e-01 | PASS |
| spack_foss-2022a_cuda_serial | 4.641777235000000e+01 | 5.449999996187671e-06 | 6.907477815193499e-01 | PASS |
| spack_foss-2023a_mpi_min | 4.641777226000000e+01 | 5.359999995846465e-06 | 6.793409373696406e-01 | PASS |
| spack_foss-2022a_mpi_min | 4.641776762000000e+01 | 7.199999956242209e-07 | 9.125475229711291e-02 | PASS |
| spack_foss-2023a_serial_omp | 4.641777193000000e+01 | 5.029999996963852e-06 | 6.375158424542271e-01 | PASS |
| spack_foss-2023a_serial_debug | 4.641776779000000e+01 | 8.899999954792293e-07 | 1.128010133687236e-01 | PASS |
| spack_foss-2023a_mpi_opt | 4.641777226000000e+01 | 5.359999995846465e-06 | 6.793409373696406e-01 | PASS |
| spack_foss-2022a_mpi | 4.641776762000000e+01 | 7.199999956242209e-07 | 9.125475229711291e-02 | PASS |
| spack_foss-2023a_mpi | 4.641777226000000e+01 | 5.359999995846465e-06 | 6.793409373696406e-01 | PASS |
| spack_foss-2022a_cuda_mpi_omp | 4.641777250000000e+01 | 5.599999994387872e-06 | 7.097591881353449e-01 | PASS |
| spack_foss-2023a_mpi_debug | 4.641777226000000e+01 | 5.359999995846465e-06 | 6.793409373696406e-01 | PASS |
| spack_foss-2023a_mpi_omp | 4.641776926000000e+01 | 2.359999996315310e-06 | 2.991128005469340e-01 | PASS |
| cmake_foss_2022a_full_serial | 4.641777091000000e+01 | 4.009999997833802e-06 | 5.082382760245630e-01 | PASS |
| cmake_foss_2022a_min_serial | 4.641777091000000e+01 | 4.009999997833802e-06 | 5.082382760245630e-01 | PASS |
| spack_intel-2023a_serial | 4.641777004000000e+01 | 3.139999996903953e-06 | 3.979721162108938e-01 | PASS |
| cmake_foss_2022a_min_mpi | 4.641776762000000e+01 | 7.199999956242209e-07 | 9.125475229711291e-02 | PASS |
| cmake_foss_2022a_full_mpi | 4.641776762000000e+01 | 7.199999956242209e-07 | 9.125475229711291e-02 | PASS |
| spack_intel-2022a_impi_omp | 4.641776877000000e+01 | 1.869999998405092e-06 | 2.370088717877176e-01 | PASS |
| spack_intel-2022a_serial_omp | 4.641776884000000e+01 | 1.939999997091491e-06 | 2.458808614818112e-01 | PASS |
| spack_intel-2023a_serial_omp | 4.641776831000000e+01 | 1.409999995871658e-06 | 1.787072238113635e-01 | PASS |
| spack_intel-2023a_impi | 4.641776880000000e+01 | 1.899999993781876e-06 | 2.408111525705799e-01 | PASS |