Match comparison for Total Energy (match type 11361)
Commits >
Commit 04b2a32c6063188a192f0d4e38b2e2adad504be9 >
Input 01-octopus_basics-getting_started.01-H_atom.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -4.466290800000000e-01 | 1.000000000000000e-04 | -4.466655976923076e-01 | 3.576018744238533e-06 | -4.466599200000000e-01 | 6.709999999993110e-06 | PASS |
Checks for this match
- 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: -0.44662908, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| foss-2022a_ppc | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| cmake_foss_2022a_full_serial | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| cmake_foss_2022a_min_serial | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| cmake_foss_2022a_full_mpi | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| cmake_foss_2022a_min_mpi | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| eb_foss-2022a | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| eb_foss-2022a_debug | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| eb_fosscuda-2022a | -4.466532100000000e-01 | -2.413000000001109e-05 | -2.413000000001109e-01 | PASS |
| eb_foss-2022a_mpi | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| eb_foss-2022b_libxc6 | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| foss-2022a_opt | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| foss-2022a_omp | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| intel-2022a | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| eb_foss-2022b_libxc6_mpi | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| intel-2022b | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| eb_foss-2022a_mpi_debug | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| spack_foss-2022a_serial | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| intel-2022a_omp | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| spack_foss-2022a_serial_min | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| eb_fosscuda-2022a_mpi_omp | -4.466532100000000e-01 | -2.413000000001109e-05 | -2.413000000001109e-01 | PASS |
| spack_foss-2022a_serial_debug | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| intel-2022a_impi | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| intel-2022b_impi | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| foss-2022a_mpi_omp | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| spack_foss-2022a_serial_omp | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |
| intel-2022a_omp_impi | -4.466666300000000e-01 | -3.754999999999731e-05 | -3.754999999999731e-01 | PASS |