Match comparison for y (C5) (t=400 au) (match type 26048)
Commits >
Commit 0043f87fd1086e2efddabd576c31b5184d964264 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -1.362777940000000e+00 | 1.000000000000000e-04 | -1.362785864004233e+00 | 5.692893422753486e-15 | -1.362785864004228e+00 | 7.993605777301127e-15 | PASS |
Checks for this match
- OpenMP 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: -1.36277794, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | -1.362785864004233e+00 | -7.924004232995330e-06 | -7.924004232995330e-02 | PASS |
| cmake_foss_2022a_full_serial | -1.362785864004236e+00 | -7.924004236103954e-06 | -7.924004236103954e-02 | PASS |
| cmake_foss_2022a_full_mpi | -1.362785864004236e+00 | -7.924004236103954e-06 | -7.924004236103954e-02 | PASS |
| spack_foss-2022a_serial | -1.362785864004236e+00 | -7.924004236103954e-06 | -7.924004236103954e-02 | PASS |
| spack_foss-2022a_cuda_serial | -1.362785864004234e+00 | -7.924004233883508e-06 | -7.924004233883508e-02 | PASS |
| spack_intel-2022a_serial_omp | -1.362785864004220e+00 | -7.924004220116743e-06 | -7.924004220116743e-02 | PASS |