Match comparison for Energy [step 52] (match type 31023)
Commits >
Commit 1d082993d3bad72c6bb5f6456239111dd26ba4bd >
Input 23-td_qedft_breit_pxlda_adiabatic.02-td.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -1.351221767670754e+01 | 4.630000000000000e-13 | -1.351221767670764e+01 | 4.933189528699279e-14 | -1.351221767670766e+01 | 6.572520305780927e-14 | PASS |
Checks for this match
- MPI builders have different values.
- OpenMP builders have different values.
- GPU builders have different values. Zen 4 builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -13.512217676707541, precision: 0.000000000000463| Run | Value | Difference | Relative difference | Status |
| foss-cmake-zen4: [foss2023a-serial, foss-min] | -1.351221767670772e+01 | -1.811883976188255e-13 | -3.913356320061027e-01 | PASS |
| foss-cmake-zen4: [foss2023a-serial, foss-full] | -1.351221767670763e+01 | -8.526512829121202e-14 | -1.841579444734601e-01 | PASS |
| cuda-mpi: [foss2022a-cuda-mpi] | -1.351221767670762e+01 | -7.993605777301127e-14 | -1.726480729438688e-01 | PASS |
| foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi] | -1.351221767670759e+01 | -4.973799150320701e-14 | -1.074254676095184e-01 | PASS |