Match comparison for z (C6) (t=400 au) (match type 26055)
Commits >
Commit 0043f87fd1086e2efddabd576c31b5184d964264 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 1.035385160000000e+00 | 1.000000000000000e-04 | 1.035393735233161e+00 | 1.133914063101472e-14 | 1.035393735233157e+00 | 1.509903313490213e-14 | PASS |
Checks for this match
- OpenMP builders have different values. Intel® builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
Loading plot...
Detailed information
Reference: 1.03538516, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | 1.035393735233172e+00 | 8.575233172436469e-06 | 8.575233172436469e-02 | PASS |
| cmake_foss_2022a_full_serial | 1.035393735233167e+00 | 8.575233167329444e-06 | 8.575233167329444e-02 | PASS |
| cmake_foss_2022a_full_mpi | 1.035393735233167e+00 | 8.575233167329444e-06 | 8.575233167329444e-02 | PASS |
| spack_foss-2022a_serial | 1.035393735233167e+00 | 8.575233167329444e-06 | 8.575233167329444e-02 | PASS |
| spack_foss-2022a_cuda_serial | 1.035393735233148e+00 | 8.575233148011563e-06 | 8.575233148011563e-02 | PASS |
| spack_intel-2022a_serial_omp | 1.035393735233142e+00 | 8.575233142238403e-06 | 8.575233142238403e-02 | PASS |