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 | 3.954895210668750e+03 | 1.536043095343241e-07 | 3.954895210810000e+03 | 2.300000687682768e-07 | PASS |
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: 3954.89521066, precision: 0.000000418| Run | Value | Difference | Relative difference | Status |
| eb_foss-2022a_ppc | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| cmake_foss_2022a_full_serial | 3.954895210750000e+03 | 8.999995770864189e-08 | 2.153109036091911e-01 | PASS |
| cmake_foss_2022a_min_serial | 3.954895210750000e+03 | 8.999995770864189e-08 | 2.153109036091911e-01 | PASS |
| cmake_foss_2022a_full_mpi | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| eb_fosscuda-2022a | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| cmake_foss_2022a_min_mpi | 3.954895210650000e+03 | -9.999894245993346e-09 | -2.392319197606063e-02 | PASS |
| eb_foss-2022a_debug | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| eb_foss-2022b_libxc6 | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| eb_intel-2022a | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| eb_foss-2022b_libxc6_mpi | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| intel-2022b | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| eb_intel-2022a_omp | 3.954895210750000e+03 | 8.999995770864189e-08 | 2.153109036091911e-01 | PASS |
| eb_foss-2022a_mpi_debug | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| eb_intel-2022a_impi | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_foss-2022a_serial | 3.954895211040000e+03 | 3.800000740739051e-07 | 9.090910863012084e-01 | PASS |
| spack_foss-2022a_mpi | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_foss-2022a_cuda_mpi_omp | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_foss-2022a_serial_min | 3.954895211040000e+03 | 3.800000740739051e-07 | 9.090910863012084e-01 | PASS |
| intel-2022b_impi | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_foss-2022a_serial_debug | 3.954895211040000e+03 | 3.800000740739051e-07 | 9.090910863012084e-01 | PASS |
| spack_foss-2022a_serial_omp | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| spack_foss-2022a_serial_opt | 3.954895210750000e+03 | 8.999995770864189e-08 | 2.153109036091911e-01 | PASS |
| spack_foss-2022a_mpi_omp | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |
| eb_intel-2022a_omp_impi | 3.954895210580000e+03 | -8.000006346264854e-08 | -1.913877116331305e-01 | PASS |