Match comparison for Total Energy (match type 11364)
Commits >
Commit 15b914f6cf8a906b04634cf1151edac44a3f54fa >
Input 01-octopus_basics-getting_started.02-H_atom_spin.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -4.794138200000000e-01 | 1.000000000000000e-04 | -4.794383800000001e-01 | 2.545584412269174e-06 | -4.794342400000000e-01 | 4.859999999995424e-06 | 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: -0.47941382, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| cmake_foss_2022a_full_serial | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2022a_serial_min | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2023a_serial_min | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2023a_serial | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2022a_serial | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2022a_ppc | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| cmake_foss_2022a_min_serial | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| cmake_foss_2022a_min_mpi | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2023a_mpi_min | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2022a_mpi_min | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| cmake_foss_2022a_full_mpi | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2023a_serial_debug | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2023a_mpi_opt | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2022a_mpi | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2023a_mpi | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2022a_cuda_serial | -4.794293800000000e-01 | -1.556000000002555e-05 | -1.556000000002555e-01 | PASS |
| spack_foss-2022a_cuda_mpi_omp | -4.794293800000000e-01 | -1.556000000002555e-05 | -1.556000000002555e-01 | PASS |
| spack_foss-2023a_mpi_debug | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2023a_mpi_omp | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2023a_serial_opt | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2023b_serial | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_foss-2023a_serial_omp | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_intel-2023a_serial | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_intel-2022a_serial_omp | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_intel-2023a_serial_omp | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_intel-2023a_impi | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |
| spack_intel-2022a_impi_omp | -4.794391000000000e-01 | -2.528000000001640e-05 | -2.528000000001640e-01 | PASS |