Match comparison for y (H3) (t=400 au) (match type 26058)
Commits >
Commit babc485c55a2119a415aa56305cb49f398154cb7 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 1.689228840000000e+00 | 1.000000000000000e-04 | 1.689234577910691e+00 | 5.777965847233150e-14 | 1.689234577910711e+00 | 8.515410598874951e-14 | 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: 1.68922884, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | 1.689234577910796e+00 | 5.737910796055345e-06 | 5.737910796055345e-02 | PASS |
| spack_foss-2022a_cuda_serial | 1.689234577910702e+00 | 5.737910701908433e-06 | 5.737910701908433e-02 | PASS |
| spack_foss-2022a_serial | 1.689234577910666e+00 | 5.737910665715162e-06 | 5.737910665715162e-02 | PASS |
| spack_foss-2022a_serial_opt | 1.689234577910666e+00 | 5.737910665715162e-06 | 5.737910665715162e-02 | PASS |
| spack_intel-2022a_serial_omp | 1.689234577910626e+00 | 5.737910625747134e-06 | 5.737910625747134e-02 | PASS |