Match comparison for z (H4) (t=400 au) (match type 26065)
Commits >
Commit babc485c55a2119a415aa56305cb49f398154cb7 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -2.373296060000000e+00 | 1.000000000000000e-04 | -2.373301794232897e+00 | 3.210430213719826e-14 | -2.373301794232907e+00 | 3.619327060278010e-14 | PASS |
Checks for this match
- GPU builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
Loading plot...
Detailed information
Reference: -2.37329606, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | -2.373301794232874e+00 | -5.734232873866318e-06 | -5.734232873866318e-02 | PASS |
| spack_foss-2022a_cuda_serial | -2.373301794232943e+00 | -5.734232942700146e-06 | -5.734232942700146e-02 | PASS |
| spack_foss-2022a_serial | -2.373301794232870e+00 | -5.734232870313605e-06 | -5.734232870313605e-02 | PASS |
| spack_foss-2022a_serial_opt | -2.373301794232870e+00 | -5.734232870313605e-06 | -5.734232870313605e-02 | PASS |
| spack_intel-2022a_serial_omp | -2.373301794232930e+00 | -5.734232930265648e-06 | -5.734232930265648e-02 | PASS |