Match comparison for B3LYP Fock Int[n*v_xc] (match type 12228)
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -3.479046950000000e-01 | 4.190000000000000e-06 | -3.479084888000001e-01 | 9.927738911567162e-09 | -3.479084900000000e-01 | 9.999999994736442e-09 | 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: -0.347904695, precision: 0.00000419| Run | Value | Difference | Relative difference | Status |
| spack_foss-2023a_mpi_debug | -3.479085000000000e-01 | -3.805000000023373e-06 | -9.081145584781321e-01 | PASS |
| spack_foss-2023a_mpi_omp | -3.479085000000000e-01 | -3.805000000023373e-06 | -9.081145584781321e-01 | PASS |
| cmake_foss_2022a_min_serial | -3.479084800000000e-01 | -3.785000000033900e-06 | -9.033412887909070e-01 | PASS |
| cmake_foss_2022a_full_serial | -3.479084800000000e-01 | -3.785000000033900e-06 | -9.033412887909070e-01 | PASS |
| cmake_foss_2022a_min_mpi | -3.479085000000000e-01 | -3.805000000023373e-06 | -9.081145584781321e-01 | PASS |
| cmake_foss_2022a_full_mpi | -3.479085000000000e-01 | -3.805000000023373e-06 | -9.081145584781321e-01 | PASS |
| spack_intel-2023a_serial | -3.479084800000000e-01 | -3.785000000033900e-06 | -9.033412887909070e-01 | PASS |
| spack_intel-2022a_impi_omp | -3.479085000000000e-01 | -3.805000000023373e-06 | -9.081145584781321e-01 | PASS |
| spack_intel-2022a_serial_omp | -3.479084800000000e-01 | -3.785000000033900e-06 | -9.033412887909070e-01 | PASS |
| spack_intel-2023a_serial_omp | -3.479084800000000e-01 | -3.785000000033900e-06 | -9.033412887909070e-01 | PASS |
| spack_intel-2023a_impi | -3.479085000000000e-01 | -3.805000000023373e-06 | -9.081145584781321e-01 | PASS |
| spack_foss-2022a_serial_min | -3.479084800000000e-01 | -3.785000000033900e-06 | -9.033412887909070e-01 | PASS |
| spack_foss-2023a_serial_min | -3.479084800000000e-01 | -3.785000000033900e-06 | -9.033412887909070e-01 | PASS |
| spack_foss-2022a_serial | -3.479084800000000e-01 | -3.785000000033900e-06 | -9.033412887909070e-01 | PASS |
| spack_foss-2023a_serial | -3.479084800000000e-01 | -3.785000000033900e-06 | -9.033412887909070e-01 | PASS |
| spack_foss-2023a_serial_opt | -3.479084800000000e-01 | -3.785000000033900e-06 | -9.033412887909070e-01 | PASS |
| spack_foss-2023b_serial | -3.479084800000000e-01 | -3.785000000033900e-06 | -9.033412887909070e-01 | PASS |
| spack_foss-2022a_ppc | -3.479084800000000e-01 | -3.785000000033900e-06 | -9.033412887909070e-01 | PASS |
| spack_foss-2023a_mpi_min | -3.479085000000000e-01 | -3.805000000023373e-06 | -9.081145584781321e-01 | PASS |
| spack_foss-2022a_mpi_min | -3.479085000000000e-01 | -3.805000000023373e-06 | -9.081145584781321e-01 | PASS |
| spack_foss-2023a_serial_omp | -3.479084800000000e-01 | -3.785000000033900e-06 | -9.033412887909070e-01 | PASS |
| spack_foss-2023a_serial_debug | -3.479084800000000e-01 | -3.785000000033900e-06 | -9.033412887909070e-01 | PASS |
| spack_foss-2023a_mpi_opt | -3.479085000000000e-01 | -3.805000000023373e-06 | -9.081145584781321e-01 | PASS |
| spack_foss-2022a_mpi | -3.479085000000000e-01 | -3.805000000023373e-06 | -9.081145584781321e-01 | PASS |
| spack_foss-2023a_mpi | -3.479085000000000e-01 | -3.805000000023373e-06 | -9.081145584781321e-01 | PASS |