Match comparison for z (C2) (t=400 au) (match type 26051)
Commits >
Commit 0eb882d93dcc47f8554e98f5f256d6c6053dae9c >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 3.126510300000000e-01 | 1.000000000000000e-04 | 3.126558438240452e-01 | 9.412755578483482e-15 | 3.126558438240526e-01 | 1.429412144204889e-14 | PASS |
Checks for this match
- GPU builders have different values.
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Detailed information
Reference: 0.31265103, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| cmake_foss_2022a_full_serial | 3.126558438240384e-01 | 4.813824038385484e-06 | 4.813824038385484e-02 | PASS |
| spack_foss-2023a_serial_opt | 3.126558438240384e-01 | 4.813824038385484e-06 | 4.813824038385484e-02 | PASS |
| spack_foss-2022a_serial | 3.126558438240384e-01 | 4.813824038385484e-06 | 4.813824038385484e-02 | PASS |
| spack_foss-2023a_serial | 3.126558438240384e-01 | 4.813824038385484e-06 | 4.813824038385484e-02 | PASS |
| spack_foss-2022a_ppc | 3.126558438240546e-01 | 4.813824054650251e-06 | 4.813824054650251e-02 | PASS |
| spack_foss-2022a_cuda_serial | 3.126558438240670e-01 | 4.813824066973726e-06 | 4.813824066973726e-02 | PASS |
| spack_foss-2023a_serial_omp | 3.126558438240394e-01 | 4.813824039384684e-06 | 4.813824039384684e-02 | PASS |
| cmake_foss_2022a_full_mpi | 3.126558438240384e-01 | 4.813824038385484e-06 | 4.813824038385484e-02 | PASS |
| spack_foss-2023b_serial | 3.126558438240384e-01 | 4.813824038385484e-06 | 4.813824038385484e-02 | PASS |
| spack_intel-2023a_serial | 3.126558438240416e-01 | 4.813824041605130e-06 | 4.813824041605130e-02 | PASS |
| spack_intel-2022a_serial_omp | 3.126558438240545e-01 | 4.813824054539229e-06 | 4.813824054539229e-02 | PASS |
| spack_intel-2023a_serial_omp | 3.126558438240545e-01 | 4.813824054539229e-06 | 4.813824054539229e-02 | PASS |