Match comparison for y (C4) (t=400 au) (match type 26047)
Commits >
Commit dbbd967b788cdda4a2df74a46ac2e5066a09d99b >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -4.172809800000000e-01 | 1.000000000000000e-04 | -4.172861028743471e-01 | 1.269477506824060e-14 | -4.172861028743394e-01 | 1.978972541394342e-14 | PASS |
Checks for this match
- GPU builders have different values. Zen 4 builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -0.41728098, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| foss-cmake-zen4: [foss2023a-serial, foss-full] | -4.172861028743197e-01 | -5.122874319640758e-06 | -5.122874319640758e-02 | PASS |
| foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi] | -4.172861028743197e-01 | -5.122874319640758e-06 | -5.122874319640758e-02 | PASS |
| foss-serial-full: [foss2023b-serial] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
| foss_cmake: [foss2022a-serial, foss-full] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
| intel-serial: [intel2023a-serial] | -4.172861028743521e-01 | -5.122874352059270e-06 | -5.122874352059270e-02 | PASS |
| foss-opt-full: [foss2023a-serial] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
| foss-serial-full: [foss2023a-serial] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
| foss-ppc: [foss2022a-serial] | -4.172861028743357e-01 | -5.122874335627969e-06 | -5.122874335627969e-02 | PASS |
| foss_cmake: [foss2022a-mpi, foss-full-mpi] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
| foss_cmake: [foss2023a-mpi, foss-full-mpi] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
| foss-mpi-full: [foss2023a-mpi] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
| foss-mpi-opt-full: [foss2023a-mpi] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
| cuda-serial: [foss2022a-cuda-mpi] | -4.172861028743592e-01 | -5.122874359220209e-06 | -5.122874359220209e-02 | PASS |