Match comparison for Hartree-Fock energy Total (match type 12221)
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -7.075695600000000e-01 | 8.729999999999999e-06 | -7.075616439999999e-01 | 2.939387689792650e-08 | -7.075616499999999e-01 | 2.999999998420932e-08 | PASS |
Checks for this match
- MPI builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -0.70756956, precision: 0.00000873| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_serial_min | -7.075616200000000e-01 | 7.940000000039582e-06 | 9.095074455944540e-01 | PASS |
| spack_foss-2023a_serial_min | -7.075616200000000e-01 | 7.940000000039582e-06 | 9.095074455944540e-01 | PASS |
| spack_foss-2022a_serial | -7.075616200000000e-01 | 7.940000000039582e-06 | 9.095074455944540e-01 | PASS |
| spack_foss-2023a_serial_opt | -7.075616200000000e-01 | 7.940000000039582e-06 | 9.095074455944540e-01 | PASS |
| spack_foss-2023a_serial | -7.075616200000000e-01 | 7.940000000039582e-06 | 9.095074455944540e-01 | PASS |
| spack_foss-2023b_serial | -7.075616200000000e-01 | 7.940000000039582e-06 | 9.095074455944540e-01 | PASS |
| spack_foss-2022a_ppc | -7.075616200000000e-01 | 7.940000000039582e-06 | 9.095074455944540e-01 | PASS |
| spack_foss-2022a_mpi_min | -7.075616800000000e-01 | 7.880000000071163e-06 | 9.026345933643944e-01 | PASS |
| spack_foss-2023a_mpi_min | -7.075616800000000e-01 | 7.880000000071163e-06 | 9.026345933643944e-01 | PASS |
| spack_foss-2023a_serial_omp | -7.075616200000000e-01 | 7.940000000039582e-06 | 9.095074455944540e-01 | PASS |
| spack_foss-2023a_mpi_opt | -7.075616800000000e-01 | 7.880000000071163e-06 | 9.026345933643944e-01 | PASS |
| spack_foss-2023a_serial_debug | -7.075616200000000e-01 | 7.940000000039582e-06 | 9.095074455944540e-01 | PASS |
| spack_foss-2022a_mpi | -7.075616800000000e-01 | 7.880000000071163e-06 | 9.026345933643944e-01 | PASS |
| spack_foss-2023a_mpi | -7.075616800000000e-01 | 7.880000000071163e-06 | 9.026345933643944e-01 | PASS |
| spack_foss-2023a_mpi_debug | -7.075616800000000e-01 | 7.880000000071163e-06 | 9.026345933643944e-01 | PASS |