Match comparison for Hartree energy (match type 25640)
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -5.242796943000000e+02 | 1.330000000000000e-06 | -5.242796935646428e+02 | 4.543636220267185e-07 | -5.242796943950000e+02 | 1.115000031859381e-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: -524.2796943, precision: 0.00000133| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | -5.242796940400000e+02 | 2.599999788799323e-07 | 1.954887059247611e-01 | PASS |
| cmake_foss_2022a_full_serial | -5.242796933400000e+02 | 9.599999657439184e-07 | 7.218044855217433e-01 | PASS |
| cmake_foss_2022a_min_serial | -5.242796933400000e+02 | 9.599999657439184e-07 | 7.218044855217433e-01 | PASS |
| spack_foss-2022a_cuda_mpi_omp | -5.242796942100000e+02 | 8.999995770864189e-08 | 6.766914113431721e-02 | PASS |
| cmake_foss_2022a_min_mpi | -5.242796933900000e+02 | 9.099999260797631e-07 | 6.842104707366640e-01 | PASS |
| cmake_foss_2022a_full_mpi | -5.242796933900000e+02 | 9.099999260797631e-07 | 6.842104707366640e-01 | PASS |
| spack_foss-2022a_serial_min | -5.242796933400000e+02 | 9.599999657439184e-07 | 7.218044855217433e-01 | PASS |
| spack_foss-2022a_serial | -5.242796933400000e+02 | 9.599999657439184e-07 | 7.218044855217433e-01 | PASS |
| spack_foss-2022a_mpi_min | -5.242796933900000e+02 | 9.099999260797631e-07 | 6.842104707366640e-01 | PASS |
| spack_foss-2022a_mpi | -5.242796933900000e+02 | 9.099999260797631e-07 | 6.842104707366640e-01 | PASS |
| spack_foss-2023a_mpi | -5.242796933900000e+02 | 9.099999260797631e-07 | 6.842104707366640e-01 | PASS |
| spack_foss-2023a_mpi_min | -5.242796933900000e+02 | 9.099999260797631e-07 | 6.842104707366640e-01 | PASS |
| spack_foss-2023a_mpi_debug | -5.242796933900000e+02 | 9.099999260797631e-07 | 6.842104707366640e-01 | PASS |
| spack_foss-2023a_serial | -5.242796933400000e+02 | 9.599999657439184e-07 | 7.218044855217433e-01 | PASS |
| spack_foss-2023a_serial_min | -5.242796933400000e+02 | 9.599999657439184e-07 | 7.218044855217433e-01 | PASS |
| spack_foss-2022a_cuda_serial | -5.242796955100000e+02 | -1.210000050377857e-06 | -9.097744739683139e-01 | PASS |
| spack_foss-2023a_mpi_opt | -5.242796933900000e+02 | 9.099999260797631e-07 | 6.842104707366640e-01 | PASS |
| spack_foss-2023a_serial_debug | -5.242796933400000e+02 | 9.599999657439184e-07 | 7.218044855217433e-01 | PASS |
| spack_foss-2023a_serial_opt | -5.242796933400000e+02 | 9.599999657439184e-07 | 7.218044855217433e-01 | PASS |
| spack_foss-2023b_serial | -5.242796933400000e+02 | 9.599999657439184e-07 | 7.218044855217433e-01 | PASS |
| spack_foss-2023a_serial_omp | -5.242796934199999e+02 | 8.800000159681076e-07 | 6.616541473444418e-01 | PASS |
| spack_foss-2023a_mpi_omp | -5.242796932799999e+02 | 1.020000013340905e-06 | 7.669173032638382e-01 | PASS |
| spack_intel-2023a_serial | -5.242796934400000e+02 | 8.600000001024455e-07 | 6.466165414304101e-01 | PASS |
| spack_intel-2022a_serial_omp | -5.242796939400000e+02 | 3.599999445214053e-07 | 2.706766500160942e-01 | PASS |
| spack_intel-2023a_serial_omp | -5.242796933700000e+02 | 9.299999419454252e-07 | 6.992480766506957e-01 | PASS |
| spack_intel-2023a_impi | -5.242796934600000e+02 | 8.399999842367833e-07 | 6.315789355163784e-01 | PASS |
| spack_intel-2022a_impi_omp | -5.242796939400000e+02 | 3.599999445214053e-07 | 2.706766500160942e-01 | PASS |
| spack_foss-2023a_valgrind | -5.242796940200000e+02 | 2.799999947455944e-07 | 2.105263118387928e-01 | PASS |