Match comparison for z (H1) (t=400 au) (match type 26062)
Commits >
Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 2.388638060000000e+00 | 1.000000000000000e-04 | 2.388644100081979e+00 | 3.523613048856120e-14 | 2.388644100081951e+00 | 5.950795411990839e-14 | PASS |
Checks for this match
- OpenMP builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: 2.38863806, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_serial | 2.388644100081991e+00 | 6.040081991010027e-06 | 6.040081991010027e-02 | PASS |
| spack_foss-2022a_cuda_serial | 2.388644100081914e+00 | 6.040081914182593e-06 | 6.040081914182593e-02 | PASS |
| spack_foss-2022a_ppc | 2.388644100081892e+00 | 6.040081891978133e-06 | 6.040081891978133e-02 | PASS |
| cmake_foss_2022a_full_serial | 2.388644100081991e+00 | 6.040081991010027e-06 | 6.040081991010027e-02 | PASS |
| spack_foss-2023a_serial | 2.388644100081991e+00 | 6.040081991010027e-06 | 6.040081991010027e-02 | PASS |
| spack_foss-2023a_serial_opt | 2.388644100081991e+00 | 6.040081991010027e-06 | 6.040081991010027e-02 | PASS |
| spack_foss-2023b_serial | 2.388644100081991e+00 | 6.040081991010027e-06 | 6.040081991010027e-02 | PASS |
| spack_foss-2023a_serial_omp | 2.388644100081993e+00 | 6.040081993230473e-06 | 6.040081993230473e-02 | PASS |
| spack_intel-2023a_serial | 2.388644100081982e+00 | 6.040081982128243e-06 | 6.040081982128243e-02 | PASS |
| spack_intel-2022a_serial_omp | 2.388644100082011e+00 | 6.040082010994041e-06 | 6.040082010994041e-02 | PASS |
| spack_intel-2023a_serial_omp | 2.388644100082011e+00 | 6.040082010994041e-06 | 6.040082010994041e-02 | PASS |
| cmake_foss_2022a_full_mpi | 2.388644100081991e+00 | 6.040081991010027e-06 | 6.040081991010027e-02 | PASS |