Match comparison for Hartree energy (match type 25120)
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -5.242796937400001e+02 | 7.040000000000000e-07 | -5.242796935979167e+02 | 4.827005564202701e-07 | -5.242796943950000e+02 | 1.115000031859381e-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: 0.000000704| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_serial_min | -5.242796933400000e+02 | 4.000000899395673e-07 | 5.681819459368853e-01 | PASS |
| spack_foss-2023a_serial_min | -5.242796933400000e+02 | 4.000000899395673e-07 | 5.681819459368853e-01 | PASS |
| spack_foss-2023a_serial | -5.242796933400000e+02 | 4.000000899395673e-07 | 5.681819459368853e-01 | PASS |
| spack_foss-2022a_serial | -5.242796933400000e+02 | 4.000000899395673e-07 | 5.681819459368853e-01 | PASS |
| spack_foss-2023a_serial_opt | -5.242796933400000e+02 | 4.000000899395673e-07 | 5.681819459368853e-01 | PASS |
| spack_foss-2023b_serial | -5.242796933400000e+02 | 4.000000899395673e-07 | 5.681819459368853e-01 | PASS |
| spack_foss-2022a_ppc | -5.242796940400000e+02 | -2.999998969244189e-07 | -4.261362172221859e-01 | PASS |
| spack_foss-2022a_mpi_min | -5.242796933900000e+02 | 3.500000502754119e-07 | 4.971591623230283e-01 | PASS |
| spack_foss-2023a_mpi_min | -5.242796933900000e+02 | 3.500000502754119e-07 | 4.971591623230283e-01 | PASS |
| spack_foss-2023a_serial_omp | -5.242796934199999e+02 | 3.200001401637564e-07 | 4.545456536416995e-01 | PASS |
| spack_foss-2023a_serial_debug | -5.242796933400000e+02 | 4.000000899395673e-07 | 5.681819459368853e-01 | PASS |
| spack_foss-2023a_mpi_opt | -5.242796933900000e+02 | 3.500000502754119e-07 | 4.971591623230283e-01 | PASS |
| spack_foss-2022a_mpi | -5.242796933900000e+02 | 3.500000502754119e-07 | 4.971591623230283e-01 | PASS |
| spack_foss-2023a_mpi | -5.242796933900000e+02 | 3.500000502754119e-07 | 4.971591623230283e-01 | PASS |
| spack_foss-2022a_cuda_serial | -5.242796955100000e+02 | -1.769999926182209e-06 | -2.514204440599728e+00 | FAIL |
| spack_foss-2023a_mpi_debug | -5.242796933900000e+02 | 3.500000502754119e-07 | 4.971591623230283e-01 | PASS |
| spack_foss-2023a_mpi_omp | -5.242796932799999e+02 | 4.600001375365537e-07 | 6.534092862735138e-01 | PASS |
| spack_foss-2022a_cuda_mpi_omp | -5.242796942100000e+02 | -4.699999180957093e-07 | -6.676135200223143e-01 | PASS |
| spack_intel-2023a_serial | -5.242796934400000e+02 | 3.000001242980943e-07 | 4.261365401961567e-01 | PASS |
| spack_intel-2022a_serial_omp | -5.242796939400000e+02 | -1.999999312829459e-07 | -2.840908114814573e-01 | PASS |
| spack_intel-2023a_serial_omp | -5.242796933700000e+02 | 3.700000661410741e-07 | 5.255682757685711e-01 | PASS |
| spack_intel-2022a_impi_omp | -5.242796939400000e+02 | -1.999999312829459e-07 | -2.840908114814573e-01 | PASS |
| spack_intel-2023a_impi | -5.242796934600000e+02 | 2.800001084324322e-07 | 3.977274267506139e-01 | PASS |
| spack_foss-2023a_valgrind | -5.242796940200000e+02 | -2.799998810587567e-07 | -3.977271037766431e-01 | PASS |