Match comparison for Hartree energy (match type 12947)
Commits >
Commit dd0acda4415b0ab64c529ca4a26922f9782edb94 >
Input 03-sodium_chain.01-ground_state.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -4.551474860000000e+00 | 2.280000000000000e-07 | -4.551474938148148e+00 | 2.019113050016160e-08 | -4.551474965000001e+00 | 4.499999972651381e-08 | 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: -4.55147486, precision: 0.000000228| Run | Value | Difference | Relative difference | Status |
| cmake_foss_2022a_full_serial | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_foss-2022a_ppc | -4.551474920000000e+00 | -6.000000052353016e-08 | -2.631578970330270e-01 | PASS |
| cmake_foss_2022a_min_serial | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| cmake_foss_2022a_min_mpi | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| cmake_foss_2022a_full_mpi | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_foss-2022a_mpi_min | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_foss-2022a_mpi | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_foss-2022a_serial | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_foss-2022a_serial_min | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_foss-2023a_mpi | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_foss-2023a_mpi_min | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_foss-2023a_serial_min | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_foss-2023a_serial | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_foss-2023a_mpi_opt | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_foss-2023a_mpi_debug | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_foss-2023a_serial_opt | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_foss-2023b_serial | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_foss-2023a_serial_debug | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_foss-2023a_serial_omp | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_intel-2022a_serial_omp | -4.551474950000000e+00 | -9.000000034120603e-08 | -3.947368436017809e-01 | PASS |
| spack_foss-2023a_mpi_omp | -4.551474930000000e+00 | -7.000000046275545e-08 | -3.070175458892783e-01 | PASS |
| spack_intel-2023a_serial | -4.551474940000000e+00 | -8.000000040198074e-08 | -3.508771947455296e-01 | PASS |
| spack_intel-2023a_impi | -4.551474940000000e+00 | -8.000000040198074e-08 | -3.508771947455296e-01 | PASS |
| spack_foss-2022a_cuda_mpi_omp | -4.551475000000000e+00 | -1.400000000373325e-07 | -6.140350878830372e-01 | PASS |
| spack_intel-2023a_serial_omp | -4.551474950000000e+00 | -9.000000034120603e-08 | -3.947368436017809e-01 | PASS |
| spack_intel-2022a_impi_omp | -4.551474950000000e+00 | -9.000000034120603e-08 | -3.947368436017809e-01 | PASS |
| spack_foss-2022a_cuda_serial | -4.551475010000000e+00 | -1.499999999765578e-07 | -6.578947367392884e-01 | PASS |