Match comparison for y (H2) (t=400 au) (match type 26057)
Commits >
Commit 8ce473bc2e5cdca8ff24e2d00f27e291b995e815 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 2.434725530000000e+00 | 1.000000000000000e-04 | 2.434731949455811e+00 | 3.749099666160478e-14 | 2.434731949455805e+00 | 3.885780586188048e-14 | PASS |
Checks for this match
- MPI builders have different values.
- OpenMP builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: 2.43472553, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| foss-opt-full: [foss2023a-serial] | 2.434731949455844e+00 | 6.419455843786892e-06 | 6.419455843786892e-02 | PASS |
| foss-serial-full: [foss2023b-serial] | 2.434731949455844e+00 | 6.419455843786892e-06 | 6.419455843786892e-02 | PASS |
| foss-serial-full: [foss2023a-serial] | 2.434731949455844e+00 | 6.419455843786892e-06 | 6.419455843786892e-02 | PASS |
| intel_autotools: [intel2023a-serial] | 2.434731949455775e+00 | 6.419455774953065e-06 | 6.419455774953065e-02 | PASS |
| foss-ppc: [foss2022a-serial] | 2.434731949455767e+00 | 6.419455766959459e-06 | 6.419455766959459e-02 | PASS |
| foss-mpi-opt-full: [foss2023a-mpi] | 2.434731949455844e+00 | 6.419455843786892e-06 | 6.419455843786892e-02 | PASS |
| intel_omp_autotools: [intel2023a-serial] | 2.434731949455766e+00 | 6.419455766071280e-06 | 6.419455766071280e-02 | PASS |
| intel_omp_autotools: [intel2022a-serial] | 2.434731949455766e+00 | 6.419455766071280e-06 | 6.419455766071280e-02 | PASS |
| foss-mpi-full: [foss2023a-mpi] | 2.434731949455844e+00 | 6.419455843786892e-06 | 6.419455843786892e-02 | PASS |