Match comparison for z (H3) (t=400 au) (match type 26064)
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -1.828435580000000e+00 | 1.000000000000000e-04 | -1.828441781078622e+00 | 5.164686521056070e-14 | -1.828441781078638e+00 | 8.237854842718662e-14 | PASS |
Checks for this match
- OpenMP builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -1.82843558, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| GCI_foss-cmake: [foss2022a-mpi, foss-full-mpi] | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| GCI_foss_opt_autotools: [foss2023a-serial] | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| GCI_foss-cmake: [foss2022a-serial, foss-full] | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| GCI_intel_autotools: [intel2023a-serial] | -1.828441781078626e+00 | -6.201078626366652e-06 | -6.201078626366652e-02 | PASS |
| GCI_foss_omp_autotools: [foss2023a-serial] | -1.828441781078653e+00 | -6.201078652567915e-06 | -6.201078652567915e-02 | PASS |
| GCI_intel_omp_autotools: [intel2022a-serial] | -1.828441781078720e+00 | -6.201078720291520e-06 | -6.201078720291520e-02 | PASS |
| GCI_intel_omp_autotools: [intel2023a-serial] | -1.828441781078720e+00 | -6.201078720291520e-06 | -6.201078720291520e-02 | PASS |
| GCI_foss_ppc_autotools: [foss2022a-serial] | -1.828441781078556e+00 | -6.201078555534423e-06 | -6.201078555534423e-02 | PASS |
| GCI_foss_autotools: [foss2022a-serial] | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| GCI_foss_autotools: [foss2023a-serial] | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| GCI_foss_autotools: [foss2023b-serial] | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |