Match comparison for z (H6) (t=400 au) (match type 26067)
Commits >
Commit 8ce473bc2e5cdca8ff24e2d00f27e291b995e815 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 1.843777430000000e+00 | 1.000000000000000e-04 | 1.843783870384373e+00 | 6.252425440446040e-14 | 1.843783870384335e+00 | 8.826273045769994e-14 | PASS |
Checks for this match
- MPI 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: 1.84377743, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| foss-opt-full: [foss2023a-serial] | 1.843783870384424e+00 | 6.440384423767043e-06 | 6.440384423767043e-02 | PASS |
| foss-serial-full: [foss2023b-serial] | 1.843783870384424e+00 | 6.440384423767043e-06 | 6.440384423767043e-02 | PASS |
| foss-serial-full: [foss2023a-serial] | 1.843783870384424e+00 | 6.440384423767043e-06 | 6.440384423767043e-02 | PASS |
| intel_autotools: [intel2023a-serial] | 1.843783870384247e+00 | 6.440384247241582e-06 | 6.440384247241582e-02 | PASS |
| foss-ppc: [foss2022a-serial] | 1.843783870384348e+00 | 6.440384347605743e-06 | 6.440384347605743e-02 | PASS |
| foss-mpi-opt-full: [foss2023a-mpi] | 1.843783870384424e+00 | 6.440384423767043e-06 | 6.440384423767043e-02 | PASS |
| intel_omp_autotools: [intel2023a-serial] | 1.843783870384319e+00 | 6.440384318961989e-06 | 6.440384318961989e-02 | PASS |
| intel_omp_autotools: [intel2022a-serial] | 1.843783870384319e+00 | 6.440384318961989e-06 | 6.440384318961989e-02 | PASS |
| foss-mpi-full: [foss2023a-mpi] | 1.843783870384424e+00 | 6.440384423767043e-06 | 6.440384423767043e-02 | PASS |