Match comparison for y (C3) (t=400 au) (match type 26046)
Commits >
Commit f1dbe11076ccb3bb542605fe66566061d8720041 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 9.455055999999999e-01 | 1.000000000000000e-04 | 9.455131180888254e-01 | 7.316529777854532e-15 | 9.455131180888221e-01 | 8.604228440844963e-15 | 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: 0.9455056, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | 9.455131180888139e-01 | 7.518088813940338e-06 | 7.518088813940338e-02 | PASS |
| cmake_foss_2022a_full_serial | 9.455131180888308e-01 | 7.518088830815728e-06 | 7.518088830815728e-02 | PASS |
| cmake_foss_2022a_full_mpi | 9.455131180888308e-01 | 7.518088830815728e-06 | 7.518088830815728e-02 | PASS |
| spack_foss-2022a_serial | 9.455131180888308e-01 | 7.518088830815728e-06 | 7.518088830815728e-02 | PASS |
| spack_foss-2023a_serial | 9.455131180888308e-01 | 7.518088830815728e-06 | 7.518088830815728e-02 | PASS |
| spack_foss-2022a_cuda_serial | 9.455131180888207e-01 | 7.518088820712698e-06 | 7.518088820712698e-02 | PASS |
| spack_foss-2023a_serial_opt | 9.455131180888308e-01 | 7.518088830815728e-06 | 7.518088830815728e-02 | PASS |
| spack_foss-2023b_serial | 9.455131180888308e-01 | 7.518088830815728e-06 | 7.518088830815728e-02 | PASS |
| spack_foss-2023a_serial_omp | 9.455131180888136e-01 | 7.518088813607271e-06 | 7.518088813607271e-02 | PASS |
| spack_intel-2023a_serial | 9.455131180888139e-01 | 7.518088813940338e-06 | 7.518088813940338e-02 | PASS |
| spack_intel-2022a_serial_omp | 9.455131180888300e-01 | 7.518088830038572e-06 | 7.518088830038572e-02 | PASS |
| spack_intel-2023a_serial_omp | 9.455131180888300e-01 | 7.518088830038572e-06 | 7.518088830038572e-02 | PASS |