Match comparison for y (H3) (t=400 au) (match type 26058)
Commits >
Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 1.689228840000000e+00 | 1.000000000000000e-04 | 1.689234577910684e+00 | 4.678295926647993e-14 | 1.689234577910711e+00 | 8.515410598874951e-14 | PASS |
Checks for this match
- Mid point of values far away from reference. Recentering may be necessary.
Loading plot...
Detailed information
Reference: 1.68922884, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_serial | 1.689234577910666e+00 | 5.737910665715162e-06 | 5.737910665715162e-02 | PASS |
| spack_foss-2023a_serial | 1.689234577910666e+00 | 5.737910665715162e-06 | 5.737910665715162e-02 | PASS |
| cmake_foss_2022a_full_serial | 1.689234577910666e+00 | 5.737910665715162e-06 | 5.737910665715162e-02 | PASS |
| spack_foss-2022a_ppc | 1.689234577910796e+00 | 5.737910796055345e-06 | 5.737910796055345e-02 | PASS |
| cmake_foss_2022a_full_mpi | 1.689234577910666e+00 | 5.737910665715162e-06 | 5.737910665715162e-02 | PASS |
| spack_foss-2022a_cuda_serial | 1.689234577910702e+00 | 5.737910701908433e-06 | 5.737910701908433e-02 | PASS |
| spack_foss-2023a_serial_opt | 1.689234577910666e+00 | 5.737910665715162e-06 | 5.737910665715162e-02 | PASS |
| spack_foss-2023b_serial | 1.689234577910666e+00 | 5.737910665715162e-06 | 5.737910665715162e-02 | PASS |
| spack_foss-2023a_serial_omp | 1.689234577910743e+00 | 5.737910743208730e-06 | 5.737910743208730e-02 | PASS |
| spack_intel-2023a_serial | 1.689234577910717e+00 | 5.737910717007466e-06 | 5.737910717007466e-02 | PASS |
| spack_intel-2022a_serial_omp | 1.689234577910626e+00 | 5.737910625747134e-06 | 5.737910625747134e-02 | PASS |
| spack_intel-2023a_serial_omp | 1.689234577910626e+00 | 5.737910625747134e-06 | 5.737910625747134e-02 | PASS |