Match comparison for z (H6) (t=400 au) (match type 26067)
Commits >
Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 1.843777430000000e+00 | 1.000000000000000e-04 | 1.843783870384369e+00 | 5.947293865180552e-14 | 1.843783870384335e+00 | 8.826273045769994e-14 | PASS |
Checks for this match
- MPI builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: 1.84377743, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | 1.843783870384348e+00 | 6.440384347605743e-06 | 6.440384347605743e-02 | PASS |
| cmake_foss_2022a_full_serial | 1.843783870384424e+00 | 6.440384423767043e-06 | 6.440384423767043e-02 | PASS |
| cmake_foss_2022a_full_mpi | 1.843783870384424e+00 | 6.440384423767043e-06 | 6.440384423767043e-02 | PASS |
| spack_foss-2022a_serial | 1.843783870384424e+00 | 6.440384423767043e-06 | 6.440384423767043e-02 | PASS |
| spack_foss-2023a_serial | 1.843783870384424e+00 | 6.440384423767043e-06 | 6.440384423767043e-02 | PASS |
| spack_foss-2023a_serial_opt | 1.843783870384424e+00 | 6.440384423767043e-06 | 6.440384423767043e-02 | PASS |
| spack_foss-2023a_serial_omp | 1.843783870384315e+00 | 6.440384314521097e-06 | 6.440384314521097e-02 | PASS |
| spack_foss-2023b_serial | 1.843783870384424e+00 | 6.440384423767043e-06 | 6.440384423767043e-02 | PASS |
| spack_intel-2022a_serial_omp | 1.843783870384319e+00 | 6.440384318961989e-06 | 6.440384318961989e-02 | PASS |
| spack_intel-2023a_serial | 1.843783870384247e+00 | 6.440384247241582e-06 | 6.440384247241582e-02 | PASS |
| spack_intel-2023a_serial_omp | 1.843783870384319e+00 | 6.440384318961989e-06 | 6.440384318961989e-02 | PASS |
| spack_foss-2022a_cuda_serial | 1.843783870384335e+00 | 6.440384334505111e-06 | 6.440384334505111e-02 | PASS |