Match comparison for y (H2) (t=400 au) (match type 26057)
Commits >
Commit babc485c55a2119a415aa56305cb49f398154cb7 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 2.434725530000000e+00 | 1.000000000000000e-04 | 2.434731949455794e+00 | 4.079195693305166e-14 | 2.434731949455798e+00 | 4.640732242933154e-14 | PASS |
Checks for this match
- GPU 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 |
| spack_foss-2022a_ppc | 2.434731949455767e+00 | 6.419455766959459e-06 | 6.419455766959459e-02 | PASS |
| spack_foss-2022a_cuda_serial | 2.434731949455751e+00 | 6.419455750972247e-06 | 6.419455750972247e-02 | PASS |
| spack_foss-2022a_serial | 2.434731949455844e+00 | 6.419455843786892e-06 | 6.419455843786892e-02 | PASS |
| spack_foss-2022a_serial_opt | 2.434731949455844e+00 | 6.419455843786892e-06 | 6.419455843786892e-02 | PASS |
| spack_intel-2022a_serial_omp | 2.434731949455766e+00 | 6.419455766071280e-06 | 6.419455766071280e-02 | PASS |