Match comparison for z (C6) (t=400 au) (match type 26055)
Commits >
Commit 8ce473bc2e5cdca8ff24e2d00f27e291b995e815 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 1.035385160000000e+00 | 1.000000000000000e-04 | 1.035393735233163e+00 | 1.112465876812754e-14 | 1.035393735233157e+00 | 1.509903313490213e-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: 1.03538516, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| foss-opt-full: [foss2023a-serial] | 1.035393735233167e+00 | 8.575233167329444e-06 | 8.575233167329444e-02 | PASS |
| foss-serial-full: [foss2023b-serial] | 1.035393735233167e+00 | 8.575233167329444e-06 | 8.575233167329444e-02 | PASS |
| foss-serial-full: [foss2023a-serial] | 1.035393735233167e+00 | 8.575233167329444e-06 | 8.575233167329444e-02 | PASS |
| intel_autotools: [intel2023a-serial] | 1.035393735233171e+00 | 8.575233171326246e-06 | 8.575233171326246e-02 | PASS |
| foss-ppc: [foss2022a-serial] | 1.035393735233172e+00 | 8.575233172436469e-06 | 8.575233172436469e-02 | PASS |
| foss-mpi-opt-full: [foss2023a-mpi] | 1.035393735233167e+00 | 8.575233167329444e-06 | 8.575233167329444e-02 | PASS |
| intel_omp_autotools: [intel2023a-serial] | 1.035393735233142e+00 | 8.575233142238403e-06 | 8.575233142238403e-02 | PASS |
| intel_omp_autotools: [intel2022a-serial] | 1.035393735233142e+00 | 8.575233142238403e-06 | 8.575233142238403e-02 | PASS |
| foss-mpi-full: [foss2023a-mpi] | 1.035393735233167e+00 | 8.575233167329444e-06 | 8.575233167329444e-02 | PASS |