Match comparison for y (C4) (t=400 au) (match type 26047)
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -4.172809800000000e-01 | 1.000000000000000e-04 | -4.172861028743485e-01 | 8.386311514509196e-15 | -4.172861028743462e-01 | 1.301736496372996e-14 | PASS |
Checks for this match
- MPI 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: -0.41728098, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| foss_cmake: [foss2022a-serial, foss-full] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
| foss_opt_autotools: [foss2023a-serial] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
| foss_autotools: [foss2023a-serial] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
| foss_autotools: [foss2023b-serial] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
| foss_autotools: [foss2022a-serial] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
| intel_autotools: [intel2023a-serial] | -4.172861028743521e-01 | -5.122874352059270e-06 | -5.122874352059270e-02 | PASS |
| foss_cmake: [foss2022a-mpi, foss-full-mpi] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
| foss_cmake: [foss2023a-mpi, foss-full-mpi] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
| foss_omp_autotools: [foss2023a-serial] | -4.172861028743460e-01 | -5.122874345953043e-06 | -5.122874345953043e-02 | PASS |
| intel_omp_autotools: [intel2023a-serial] | -4.172861028743332e-01 | -5.122874333185479e-06 | -5.122874333185479e-02 | PASS |
| intel_omp_autotools: [intel2022a-serial] | -4.172861028743332e-01 | -5.122874333185479e-06 | -5.122874333185479e-02 | PASS |
| foss_ppc_autotools: [foss2022a-serial] | -4.172861028743357e-01 | -5.122874335627969e-06 | -5.122874335627969e-02 | PASS |
| foss_cuda_autotools: [foss2022a-cuda-mpi] | -4.172861028743592e-01 | -5.122874359220209e-06 | -5.122874359220209e-02 | PASS |