Match comparison for z (C6) (t=400 au) (match type 26055)
Commits >
Commit 8520a932a983b5c1584256e5aef0dad9a7dbc2f2 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 1.035385160000000e+00 | 1.000000000000000e-04 | 1.035393735233172e+00 | 1.029136345325208e-14 | 1.035393735233178e+00 | 2.153832667772804e-14 | PASS |
Checks for this match
- OpenMP builders have different values.
- GPU 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-2022a_ppc | 1.035393735233174e+00 | 8.575233174434871e-06 | 8.575233174434871e-02 | PASS |
| cmake_foss_2022a_full_serial | 1.035393735233167e+00 | 8.575233167329444e-06 | 8.575233167329444e-02 | PASS |
| spack_foss-2022a_serial | 1.035393735233167e+00 | 8.575233167329444e-06 | 8.575233167329444e-02 | PASS |
| foss-2022a_opt | 1.035393735233167e+00 | 8.575233167329444e-06 | 8.575233167329444e-02 | PASS |
| intel-2022b | 1.035393735233174e+00 | 8.575233173768737e-06 | 8.575233173768737e-02 | PASS |
| intel-2022a | 1.035393735233167e+00 | 8.575233166663310e-06 | 8.575233166663310e-02 | PASS |
| cmake_foss_2022a_full_mpi | 1.035393735233167e+00 | 8.575233167329444e-06 | 8.575233167329444e-02 | PASS |
| foss-2022a_omp | 1.035393735233200e+00 | 8.575233199747956e-06 | 8.575233199747956e-02 | PASS |
| eb_fosscuda-2022a | 1.035393735233157e+00 | 8.575233156671302e-06 | 8.575233156671302e-02 | PASS |
| intel-2022a_omp | 1.035393735233182e+00 | 8.575233181762343e-06 | 8.575233181762343e-02 | PASS |
| eb_foss-2022a | 1.035393735233167e+00 | 8.575233167329444e-06 | 8.575233167329444e-02 | PASS |
| eb_foss-2022b_libxc6 | 1.035393735233167e+00 | 8.575233167329444e-06 | 8.575233167329444e-02 | PASS |
| spack_foss-2022a_serial_omp | 1.035393735233182e+00 | 8.575233182428477e-06 | 8.575233182428477e-02 | PASS |