Match comparison for y (C2) (t=400 au) (match type 26045)
Commits >
Commit 995bec41f97239ed4859b75e5397558b96cd16ab >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 1.362777810000000e+00 | 1.000000000000000e-04 | 1.362785690643759e+00 | 1.507734743350692e-14 | 1.362785690643749e+00 | 2.819966482547898e-14 | 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: 1.36277781, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | 1.362785690643767e+00 | 7.880643767110840e-06 | 7.880643767110840e-02 | PASS |
| cmake_foss_2022a_full_serial | 1.362785690643765e+00 | 7.880643764890394e-06 | 7.880643764890394e-02 | PASS |
| cmake_foss_2022a_full_mpi | 1.362785690643765e+00 | 7.880643764890394e-06 | 7.880643764890394e-02 | PASS |
| spack_foss-2022a_serial | 1.362785690643765e+00 | 7.880643764890394e-06 | 7.880643764890394e-02 | PASS |
| spack_foss-2022a_cuda_serial | 1.362785690643777e+00 | 7.880643776658758e-06 | 7.880643776658758e-02 | PASS |
| spack_foss-2023a_serial | 1.362785690643765e+00 | 7.880643764890394e-06 | 7.880643764890394e-02 | PASS |
| spack_foss-2023a_serial_opt | 1.362785690643765e+00 | 7.880643764890394e-06 | 7.880643764890394e-02 | PASS |
| spack_foss-2023b_serial | 1.362785690643765e+00 | 7.880643764890394e-06 | 7.880643764890394e-02 | PASS |
| spack_foss-2023a_serial_omp | 1.362785690643758e+00 | 7.880643757784966e-06 | 7.880643757784966e-02 | PASS |
| spack_intel-2022a_serial_omp | 1.362785690643720e+00 | 7.880643720259428e-06 | 7.880643720259428e-02 | PASS |
| spack_intel-2023a_serial | 1.362785690643739e+00 | 7.880643738689130e-06 | 7.880643738689130e-02 | PASS |