Match comparison for y (C2) (t=400 au) (match type 26045)
Commits >
Commit b27eded3d993de0343d6f1363463df82eb2e5c60 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 1.362777810000000e+00 | 1.000000000000000e-04 | 1.362785690643755e+00 | 1.833045121696612e-14 | 1.362785690643744e+00 | 2.298161660974074e-14 | PASS |
Checks for this match
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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: 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-ppc: [foss2022a-serial] | 1.362785690643767e+00 | 7.880643767110840e-06 | 7.880643767110840e-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 |
| 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-zen4: [foss2023a-mpi, foss-full-mpi] | 1.362785690643721e+00 | 7.880643721147607e-06 | 7.880643721147607e-02 | PASS |
| foss-opt-full: [foss2023a-serial] | 1.362785690643765e+00 | 7.880643764890394e-06 | 7.880643764890394e-02 | PASS |