Match comparison for z (C1) (t=400 au) (match type 26050)
Commits >
Commit 0043f87fd1086e2efddabd576c31b5184d964264 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 1.340356350000000e+00 | 1.000000000000000e-04 | 1.340363625098074e+00 | 1.112958205513087e-14 | 1.340363625098074e+00 | 1.698641227676490e-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: 1.34035635, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | 1.340363625098057e+00 | 7.275098056869211e-06 | 7.275098056869211e-02 | PASS |
| cmake_foss_2022a_full_serial | 1.340363625098070e+00 | 7.275098070191888e-06 | 7.275098070191888e-02 | PASS |
| cmake_foss_2022a_full_mpi | 1.340363625098070e+00 | 7.275098070191888e-06 | 7.275098070191888e-02 | PASS |
| spack_foss-2022a_serial | 1.340363625098070e+00 | 7.275098070191888e-06 | 7.275098070191888e-02 | PASS |
| spack_foss-2022a_cuda_serial | 1.340363625098091e+00 | 7.275098090842036e-06 | 7.275098090842036e-02 | PASS |
| spack_intel-2022a_serial_omp | 1.340363625098085e+00 | 7.275098085068876e-06 | 7.275098085068876e-02 | PASS |