Match comparison for y (C2) (t=400 au) (match type 26045)
Commits >
Commit 9972eae3cc35bad71f44bb929051f5e204f853a2 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 1.362777810000000e+00 | 1.000000000000000e-04 | 1.362785690643752e+00 | 2.042922993526807e-14 | 1.362785690643749e+00 | 2.819966482547898e-14 | PASS |
Checks for this match
- OpenMP builders have different values.
- GPU 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 |
| foss-cmake-zen4: [foss2023a-serial, foss-full] | 1.362785690643721e+00 | 7.880643721147607e-06 | 7.880643721147607e-02 | PASS |
| foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi] | 1.362785690643721e+00 | 7.880643721147607e-06 | 7.880643721147607e-02 | PASS |
| foss-ppc: [foss2022a-serial] | 1.362785690643767e+00 | 7.880643767110840e-06 | 7.880643767110840e-02 | PASS |
| foss-serial-full: [foss2023a-serial] | 1.362785690643765e+00 | 7.880643764890394e-06 | 7.880643764890394e-02 | PASS |
| foss-serial-full: [foss2023b-serial] | 1.362785690643765e+00 | 7.880643764890394e-06 | 7.880643764890394e-02 | PASS |
| intel_omp_autotools: [intel2022a-serial] | 1.362785690643720e+00 | 7.880643720259428e-06 | 7.880643720259428e-02 | PASS |
| intel_omp_autotools: [intel2023a-serial] | 1.362785690643720e+00 | 7.880643720259428e-06 | 7.880643720259428e-02 | PASS |
| foss-opt-full: [foss2023a-serial] | 1.362785690643765e+00 | 7.880643764890394e-06 | 7.880643764890394e-02 | PASS |
| intel-serial: [intel2023a-serial] | 1.362785690643739e+00 | 7.880643738689130e-06 | 7.880643738689130e-02 | PASS |
| foss_cmake: [foss2022a-serial, foss-full] | 1.362785690643765e+00 | 7.880643764890394e-06 | 7.880643764890394e-02 | PASS |
| foss-mpi-full: [foss2023a-mpi] | 1.362785690643765e+00 | 7.880643764890394e-06 | 7.880643764890394e-02 | PASS |
| foss-mpi-opt-full: [foss2023a-mpi] | 1.362785690643765e+00 | 7.880643764890394e-06 | 7.880643764890394e-02 | PASS |
| foss_cmake: [foss2022a-mpi, foss-full-mpi] | 1.362785690643765e+00 | 7.880643764890394e-06 | 7.880643764890394e-02 | PASS |
| foss_cmake: [foss2023a-mpi, foss-full-mpi] | 1.362785690643765e+00 | 7.880643764890394e-06 | 7.880643764890394e-02 | PASS |
| cuda-serial: [foss2022a-cuda-mpi] | 1.362785690643777e+00 | 7.880643776658758e-06 | 7.880643776658758e-02 | PASS |