Match comparison for Energy [step 83] (match type 29267)
Commits >
Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a >
Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -1.351350309405791e+01 | 3.000000000000000e-13 | -1.351350309405789e+01 | 1.607965155567534e-13 | -1.351350309405798e+01 | 2.211564265053312e-13 | 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: -13.51350309405791, precision: 0.0000000000003| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_serial_min | -1.351350309405776e+01 | 1.474376176702208e-13 | 4.914587255674027e-01 | PASS |
| spack_foss-2023a_serial_min | -1.351350309405776e+01 | 1.474376176702208e-13 | 4.914587255674027e-01 | PASS |
| spack_foss-2022a_serial_opt | -1.351350309405776e+01 | 1.474376176702208e-13 | 4.914587255674027e-01 | PASS |
| spack_foss-2022a_serial | -1.351350309405776e+01 | 1.474376176702208e-13 | 4.914587255674027e-01 | PASS |
| spack_foss-2022a_ppc | -1.351350309405791e+01 | 3.552713678800501e-15 | 1.184237892933500e-02 | PASS |
| spack_foss-2022a_mpi_min | -1.351350309405777e+01 | 1.438849039914203e-13 | 4.796163466380676e-01 | PASS |
| spack_foss-2023a_mpi_min | -1.351350309405777e+01 | 1.438849039914203e-13 | 4.796163466380676e-01 | PASS |
| spack_foss-2022a_serial_debug | -1.351350309405776e+01 | 1.474376176702208e-13 | 4.914587255674027e-01 | PASS |
| spack_foss-2022a_mpi_opt | -1.351350309405777e+01 | 1.438849039914203e-13 | 4.796163466380676e-01 | PASS |
| spack_intel-2022a_serial_omp | -1.351350309405810e+01 | -1.936228954946273e-13 | -6.454096516487577e-01 | PASS |
| spack_foss-2022a_mpi | -1.351350309405777e+01 | 1.438849039914203e-13 | 4.796163466380676e-01 | PASS |
| spack_foss-2022a_cuda_serial | -1.351350309405820e+01 | -2.948752353404416e-13 | -9.829174511348053e-01 | PASS |
| spack_intel-2023a_impi | -1.351350309405804e+01 | -1.278976924368180e-13 | -4.263256414560601e-01 | PASS |
| spack_foss-2022a_mpi_debug | -1.351350309405777e+01 | 1.438849039914203e-13 | 4.796163466380676e-01 | PASS |
| spack_foss-2022a_cuda_mpi_omp | -1.351350309405815e+01 | -2.433608869978343e-13 | -8.112029566594477e-01 | PASS |
| spack_intel-2022a_impi_omp | -1.351350309405806e+01 | -1.456612608308205e-13 | -4.855375361027351e-01 | PASS |
| spack_foss-2022a_valgrind | -1.351350309405802e+01 | -1.136868377216160e-13 | -3.789561257387201e-01 | PASS |