Match comparison for z (C3) (t=400 au) (match type 26052)
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -1.020043890000000e+00 | 1.000000000000000e-04 | -1.020052473929689e+00 | 1.419112825702392e-14 | -1.020052473929690e+00 | 2.442490654175344e-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: -1.02004389, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| GCI_foss-cmake: [foss2022a-mpi, foss-full-mpi] | -1.020052473929683e+00 | -8.583929683281255e-06 | -8.583929683281255e-02 | PASS |
| GCI_foss_opt_autotools: [foss2023a-serial] | -1.020052473929683e+00 | -8.583929683281255e-06 | -8.583929683281255e-02 | PASS |
| GCI_foss-cmake: [foss2022a-serial, foss-full] | -1.020052473929683e+00 | -8.583929683281255e-06 | -8.583929683281255e-02 | PASS |
| GCI_intel_autotools: [intel2023a-serial] | -1.020052473929666e+00 | -8.583929665739731e-06 | -8.583929665739731e-02 | PASS |
| GCI_foss_omp_autotools: [foss2023a-serial] | -1.020052473929700e+00 | -8.583929700156645e-06 | -8.583929700156645e-02 | PASS |
| GCI_intel_omp_autotools: [intel2022a-serial] | -1.020052473929715e+00 | -8.583929714589544e-06 | -8.583929714589544e-02 | PASS |
| GCI_intel_omp_autotools: [intel2023a-serial] | -1.020052473929715e+00 | -8.583929714589544e-06 | -8.583929714589544e-02 | PASS |
| GCI_foss_ppc_autotools: [foss2022a-serial] | -1.020052473929682e+00 | -8.583929682393077e-06 | -8.583929682393077e-02 | PASS |
| GCI_foss_autotools: [foss2022a-serial] | -1.020052473929683e+00 | -8.583929683281255e-06 | -8.583929683281255e-02 | PASS |
| GCI_foss_autotools: [foss2023a-serial] | -1.020052473929683e+00 | -8.583929683281255e-06 | -8.583929683281255e-02 | PASS |
| GCI_foss_autotools: [foss2023b-serial] | -1.020052473929683e+00 | -8.583929683281255e-06 | -8.583929683281255e-02 | PASS |