Match comparison for Born charge 1 ZZ w=0.1 (match type 23044)
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -2.812991000000000e+00 | 1.410000000000000e-05 | -2.792132187500000e+00 | 5.518796229729221e-02 | -2.728915500000000e+00 | 8.407549999999997e-02 | FAIL |
Checks for this match
- GPU builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -2.8129910000000002, precision: 0.0000141| Run | Value | Difference | Relative difference | Status |
| intel-serial: [intel2023a-serial] | -2.812990000000000e+00 | 1.000000000139778e-06 | 7.092198582551616e-02 | PASS |
| foss-serial: [foss2023a-serial] | -2.812991000000000e+00 | 4.440892098500626e-16 | 3.149568864184841e-11 | PASS |
| foss-serial-debug: [foss2023a-serial] | -2.812991000000000e+00 | 4.440892098500626e-16 | 3.149568864184841e-11 | PASS |
| intel-min-parallel: [intel2022a-mpi] | -2.812990000000000e+00 | 1.000000000139778e-06 | 7.092198582551616e-02 | PASS |
| ppc: [foss2023a-serial] | -2.812991000000000e+00 | 4.440892098500626e-16 | 3.149568864184841e-11 | PASS |
| autotools_foss_mpi_omp: [foss2023a-mpi] | -2.812991000000000e+00 | 4.440892098500626e-16 | 3.149568864184841e-11 | PASS |
| foss-parallel-debug: [foss2023a-mpi] | -2.812991000000000e+00 | 4.440892098500626e-16 | 3.149568864184841e-11 | PASS |
| intel-parallel: [intel2023a-mpi] | -2.812990000000000e+00 | 1.000000000139778e-06 | 7.092198582551616e-02 | PASS |
| foss-parallel: [foss2023a-mpi] | -2.812991000000000e+00 | 4.440892098500626e-16 | 3.149568864184841e-11 | PASS |
| foss-min-parallel: [foss2023b-mpi] | -2.812991000000000e+00 | 4.440892098500626e-16 | 3.149568864184841e-11 | PASS |
| autotools_intel_mpi_omp: [intel2023a-mpi] | -2.812990000000000e+00 | 1.000000000139778e-06 | 7.092198582551616e-02 | PASS |
| address-sanitizer: [foss2023a-serial, ci-foss-full] | -2.812991000000000e+00 | 4.440892098500626e-16 | 3.149568864184841e-11 | PASS |
| intel-serial-debug: [intel2023a-serial] | -2.812990000000000e+00 | 1.000000000139778e-06 | 7.092198582551616e-02 | PASS |
| intel-parallel-debug: [intel2023a-mpi] | -2.812990000000000e+00 | 1.000000000139778e-06 | 7.092198582551616e-02 | PASS |
| cuda: [foss2022a-cuda-mpi, ci-foss-full-cuda] | -2.644840000000000e+00 | 1.681510000000004e-01 | 1.192560283687946e+04 | FAIL |
| cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda] | -2.647407000000000e+00 | 1.655840000000004e-01 | 1.174354609929081e+04 | FAIL |