Match comparison for Hartree energy (match type 23489)
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 3.954895210660000e+03 | 4.180000000000000e-07 | 3.954895210709999e+03 | 1.848924134694077e-07 | 3.954895210810000e+03 | 2.300000687682768e-07 | PASS |
Checks for this match
- OpenMP builders have different values.
- GPU builders have different values. Intel® builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: 3954.89521066, precision: 0.000000418| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_serial_min | 3.954895211040000e+03 | 3.800000740739051e-07 | 9.090910863012084e-01 | PASS |
| spack_foss-2023a_serial_min | 3.954895211040000e+03 | 3.800000740739051e-07 | 9.090910863012084e-01 | PASS |
| spack_foss-2023a_serial | 3.954895211040000e+03 | 3.800000740739051e-07 | 9.090910863012084e-01 | PASS |
| spack_foss-2023a_serial_opt | 3.954895210750000e+03 | 8.999995770864189e-08 | 2.153109036091911e-01 | PASS |
| spack_foss-2022a_serial | 3.954895211040000e+03 | 3.800000740739051e-07 | 9.090910863012084e-01 | PASS |
| spack_foss-2023b_serial | 3.954895211040000e+03 | 3.800000740739051e-07 | 9.090910863012084e-01 | PASS |
| spack_foss-2022a_ppc | 3.954895210710000e+03 | 4.999992597731762e-08 | 1.196170477926259e-01 | PASS |
| spack_foss-2022a_mpi_min | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_foss-2023a_mpi_min | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_foss-2023a_serial_debug | 3.954895211040000e+03 | 3.800000740739051e-07 | 9.090910863012084e-01 | PASS |
| spack_foss-2023a_serial_omp | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_foss-2022a_cuda_serial | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_foss-2023a_mpi_opt | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_foss-2022a_mpi | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_foss-2023a_mpi | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| cmake_foss_2022a_full_mpi | 3.954895210630000e+03 | -3.000013748533092e-08 | -7.177066384050461e-02 | PASS |
| spack_foss-2022a_cuda_mpi_omp | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_foss-2023a_mpi_debug | 3.954895210640000e+03 | -1.999978849198669e-08 | -4.784638395212127e-02 | PASS |
| spack_foss-2023a_mpi_omp | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| cmake_foss_2022a_min_serial | 3.954895210750000e+03 | 8.999995770864189e-08 | 2.153109036091911e-01 | PASS |
| cmake_foss_2022a_full_serial | 3.954895210750000e+03 | 8.999995770864189e-08 | 2.153109036091911e-01 | PASS |
| cmake_foss_2022a_min_mpi | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_intel-2023a_serial | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_intel-2022a_serial_omp | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_intel-2023a_serial_omp | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_intel-2023a_impi | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_intel-2022a_impi_omp | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |