Match comparison for B3LYP Fock Total (match type 12229)
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -5.764007400000000e-01 | 1.810000000000000e-05 | -5.764171800000000e-01 | 0.000000000000000e+00 | -5.764171800000000e-01 | 0.000000000000000e+00 | PASS |
Checks for this match
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -0.57640074, precision: 0.0000181| Run | Value | Difference | Relative difference | Status |
| spack_foss-2023a_mpi_debug | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_foss-2023a_mpi_omp | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| cmake_foss_2022a_min_serial | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| cmake_foss_2022a_full_serial | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| cmake_foss_2022a_min_mpi | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| cmake_foss_2022a_full_mpi | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_intel-2023a_serial | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_intel-2022a_impi_omp | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_intel-2022a_serial_omp | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_intel-2023a_serial_omp | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_intel-2023a_impi | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_foss-2022a_serial_min | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_foss-2023a_serial_min | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_foss-2022a_serial | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_foss-2023a_serial | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_foss-2023a_serial_opt | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_foss-2023b_serial | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_foss-2022a_ppc | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_foss-2023a_mpi_min | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_foss-2022a_mpi_min | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_foss-2023a_serial_omp | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_foss-2023a_serial_debug | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_foss-2023a_mpi_opt | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_foss-2022a_mpi | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |
| spack_foss-2023a_mpi | -5.764171800000000e-01 | -1.644000000000645e-05 | -9.082872928180359e-01 | PASS |