Match comparison for z (H1) (t=400 au) (match type 26062)
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
2.388638060000000e+00 | 1.000000000000000e-04 | 2.388644100081989e+00 | 3.402246137205944e-14 | 2.388644100081964e+00 | 7.238654120556021e-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: 2.38863806, precision: 0.0001Run | Value | Difference | Relative difference | Status |
GCI_foss-cmake: [foss2022a-mpi, foss-full-mpi] | 2.388644100081991e+00 | 6.040081991010027e-06 | 6.040081991010027e-02 | PASS |
GCI_foss_opt_autotools: [foss2023a-serial] | 2.388644100081991e+00 | 6.040081991010027e-06 | 6.040081991010027e-02 | PASS |
GCI_foss-cmake: [foss2022a-serial, foss-full] | 2.388644100081991e+00 | 6.040081991010027e-06 | 6.040081991010027e-02 | PASS |
GCI_intel_autotools: [intel2023a-serial] | 2.388644100081982e+00 | 6.040081982128243e-06 | 6.040081982128243e-02 | PASS |
GCI_foss_omp_autotools: [foss2023a-serial] | 2.388644100082037e+00 | 6.040082036751215e-06 | 6.040082036751215e-02 | PASS |
GCI_intel_omp_autotools: [intel2022a-serial] | 2.388644100082011e+00 | 6.040082010994041e-06 | 6.040082010994041e-02 | PASS |
GCI_intel_omp_autotools: [intel2023a-serial] | 2.388644100082011e+00 | 6.040082010994041e-06 | 6.040082010994041e-02 | PASS |
GCI_foss_ppc_autotools: [foss2022a-serial] | 2.388644100081892e+00 | 6.040081891978133e-06 | 6.040081891978133e-02 | PASS |
GCI_foss_autotools: [foss2022a-serial] | 2.388644100081991e+00 | 6.040081991010027e-06 | 6.040081991010027e-02 | PASS |
GCI_foss_autotools: [foss2023a-serial] | 2.388644100081991e+00 | 6.040081991010027e-06 | 6.040081991010027e-02 | PASS |
GCI_foss_autotools: [foss2023b-serial] | 2.388644100081991e+00 | 6.040081991010027e-06 | 6.040081991010027e-02 | PASS |