Match comparison for y (C6) (t=400 au) (match type 26049)
Commits >
Commit babc485c55a2119a415aa56305cb49f398154cb7 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -9.455055999999999e-01 | 1.000000000000000e-04 | -9.455131153165464e-01 | 1.313652364203536e-14 | -9.455131153165507e-01 | 1.976196983832779e-14 | PASS |
Checks for this match
- OpenMP builders have different values. Intel® builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -0.9455056, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | -9.455131153165705e-01 | -7.515316570505526e-06 | -7.515316570505526e-02 | PASS |
| spack_foss-2022a_cuda_serial | -9.455131153165472e-01 | -7.515316547301865e-06 | -7.515316547301865e-02 | PASS |
| spack_foss-2022a_serial | -9.455131153165417e-01 | -7.515316541750749e-06 | -7.515316541750749e-02 | PASS |
| spack_foss-2022a_serial_opt | -9.455131153165417e-01 | -7.515316541750749e-06 | -7.515316541750749e-02 | PASS |
| spack_intel-2022a_serial_omp | -9.455131153165309e-01 | -7.515316530981586e-06 | -7.515316530981586e-02 | PASS |