Match comparison for z (C1) (t=400 au) (match type 26050)
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
1.340356350000000e+00 | 1.000000000000000e-04 | 1.340363625098074e+00 | 1.767363978692225e-14 | 1.340363625098089e+00 | 3.408384685599231e-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.
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Detailed information
Reference: 1.34035635, precision: 0.0001Run | Value | Difference | Relative difference | Status |
foss_cmake: [foss2022a-serial, foss-full] | 1.340363625098070e+00 | 7.275098070191888e-06 | 7.275098070191888e-02 | PASS |
foss_autotools: [foss2023b-serial] | 1.340363625098070e+00 | 7.275098070191888e-06 | 7.275098070191888e-02 | PASS |
foss_opt_autotools: [foss2023a-serial] | 1.340363625098070e+00 | 7.275098070191888e-06 | 7.275098070191888e-02 | PASS |
foss_autotools: [foss2023a-serial] | 1.340363625098070e+00 | 7.275098070191888e-06 | 7.275098070191888e-02 | PASS |
foss_autotools: [foss2022a-serial] | 1.340363625098070e+00 | 7.275098070191888e-06 | 7.275098070191888e-02 | PASS |
intel_autotools: [intel2023a-serial] | 1.340363625098123e+00 | 7.275098122816459e-06 | 7.275098122816459e-02 | PASS |
foss_cmake: [foss2022a-mpi, foss-full-mpi] | 1.340363625098070e+00 | 7.275098070191888e-06 | 7.275098070191888e-02 | PASS |
foss_cmake: [foss2023a-mpi, foss-full-mpi] | 1.340363625098070e+00 | 7.275098070191888e-06 | 7.275098070191888e-02 | PASS |
foss_omp_autotools: [foss2023a-serial] | 1.340363625098055e+00 | 7.275098054648765e-06 | 7.275098054648765e-02 | PASS |
foss_ppc_autotools: [foss2022a-serial] | 1.340363625098057e+00 | 7.275098056869211e-06 | 7.275098056869211e-02 | PASS |
foss_cuda_autotools: [foss2022a-cuda-mpi] | 1.340363625098091e+00 | 7.275098090842036e-06 | 7.275098090842036e-02 | PASS |