Match comparison for y (C6) (t=400 au) (match type 26049)
Commits >
Commit c7ac96946c926bee5c46ca4221093c1f60753f5a >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -9.455055999999999e-01 | 1.000000000000000e-04 | -9.455131153165423e-01 | 1.099961550865632e-14 | -9.455131153165476e-01 | 2.287059430727822e-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: -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 |
| cmake_foss_2022a_full_mpi | -9.455131153165417e-01 | -7.515316541750749e-06 | -7.515316541750749e-02 | PASS |
| cmake_foss_2022a_full_serial | -9.455131153165417e-01 | -7.515316541750749e-06 | -7.515316541750749e-02 | PASS |
| spack_foss-2022a_serial | -9.455131153165417e-01 | -7.515316541750749e-06 | -7.515316541750749e-02 | PASS |
| spack_foss-2023a_serial | -9.455131153165417e-01 | -7.515316541750749e-06 | -7.515316541750749e-02 | PASS |
| spack_foss-2023a_serial_opt | -9.455131153165417e-01 | -7.515316541750749e-06 | -7.515316541750749e-02 | PASS |
| spack_foss-2023a_serial_omp | -9.455131153165247e-01 | -7.515316524764337e-06 | -7.515316524764337e-02 | PASS |
| spack_foss-2022a_cuda_serial | -9.455131153165472e-01 | -7.515316547301865e-06 | -7.515316547301865e-02 | PASS |
| spack_foss-2023b_serial | -9.455131153165417e-01 | -7.515316541750749e-06 | -7.515316541750749e-02 | PASS |
| spack_intel-2023a_serial | -9.455131153165504e-01 | -7.515316550410489e-06 | -7.515316550410489e-02 | PASS |
| spack_intel-2022a_serial_omp | -9.455131153165309e-01 | -7.515316530981586e-06 | -7.515316530981586e-02 | PASS |
| spack_intel-2023a_serial_omp | -9.455131153165309e-01 | -7.515316530981586e-06 | -7.515316530981586e-02 | PASS |