Match comparison for z (H3) (t=400 au) (match type 26064)
Commits >
Commit 9a893b9dbe73f1d3f49cd24e2707361da541a5ca >
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 | 6.511913754414227e-14 | -1.828441781078650e+00 | 9.403589018575076e-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: -1.82843558, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| foss-serial-zen4: [foss2023a-serial] | -1.828441781078587e+00 | -6.201078587286801e-06 | -6.201078587286801e-02 | PASS |
| intel-serial: [intel2023a-serial] | -1.828441781078626e+00 | -6.201078626366652e-06 | -6.201078626366652e-02 | PASS |
| foss-serial: [foss2023a-serial] | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| ppc: [foss2023a-serial] | -1.828441781078556e+00 | -6.201078555534423e-06 | -6.201078555534423e-02 | PASS |
| cuda: [foss2022a-cuda-mpi, ci-foss-full-cuda] | -1.828441781078744e+00 | -6.201078743606203e-06 | -6.201078743606203e-02 | PASS |