Match comparison for Hartree energy (match type 29030)
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 1.021577808600000e+02 | 8.300000000000000e-07 | 1.021577811550000e+02 | 3.150793536598366e-07 | 1.021577806800000e+02 | 5.699999974240200e-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: 102.15778086, precision: 0.00000083| Run | Value | Difference | Relative difference | Status |
| cmake_foss_2022a_full_serial | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| cmake_foss_2022a_full_mpi | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| cmake_foss_2022a_min_serial | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| cmake_foss_2022a_min_mpi | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_foss-2022a_serial_min | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_foss-2022a_serial | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_foss-2022a_mpi_min | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_foss-2022a_mpi | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_foss-2023a_mpi_min | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_foss-2023a_mpi | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_foss-2023a_serial | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_foss-2023a_mpi_opt | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_foss-2023a_serial_min | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_foss-2023a_serial_opt | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_foss-2023a_serial_omp | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_foss-2023a_mpi_omp | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_foss-2023b_serial | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_intel-2022a_serial_omp | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_intel-2023a_serial | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_intel-2023a_serial_omp | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_intel-2023a_impi | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |
| spack_foss-2022a_cuda_mpi_omp | 1.021577801100000e+02 | -7.499999981064320e-07 | -9.036144555499181e-01 | PASS |
| spack_foss-2022a_cuda_serial | 1.021577801100000e+02 | -7.499999981064320e-07 | -9.036144555499181e-01 | PASS |
| spack_intel-2022a_impi_omp | 1.021577812500000e+02 | 3.899999967416079e-07 | 4.698795141465155e-01 | PASS |