Match comparison for y (H4) (t=400 au) (match type 26059)
Commits >
Commit 995bec41f97239ed4859b75e5397558b96cd16ab >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -7.454872700000000e-01 | 1.000000000000000e-04 | -7.454904847664321e-01 | 3.800055766298384e-14 | -7.454904847663917e-01 | 6.455946888195285e-14 | PASS |
Checks do not indicate problems with this match.
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Detailed information
Reference: -0.74548727, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | -7.454904847663271e-01 | -3.214766327030993e-06 | -3.214766327030993e-02 | PASS |
| cmake_foss_2022a_full_serial | -7.454904847664562e-01 | -3.214766456149931e-06 | -3.214766456149931e-02 | PASS |
| cmake_foss_2022a_full_mpi | -7.454904847664562e-01 | -3.214766456149931e-06 | -3.214766456149931e-02 | PASS |
| spack_foss-2022a_serial | -7.454904847664562e-01 | -3.214766456149931e-06 | -3.214766456149931e-02 | PASS |
| spack_foss-2022a_cuda_serial | -7.454904847664098e-01 | -3.214766409742609e-06 | -3.214766409742609e-02 | PASS |
| spack_foss-2023a_serial | -7.454904847664562e-01 | -3.214766456149931e-06 | -3.214766456149931e-02 | PASS |
| spack_foss-2023a_serial_opt | -7.454904847664562e-01 | -3.214766456149931e-06 | -3.214766456149931e-02 | PASS |
| spack_foss-2023b_serial | -7.454904847664562e-01 | -3.214766456149931e-06 | -3.214766456149931e-02 | PASS |
| spack_foss-2023a_serial_omp | -7.454904847664493e-01 | -3.214766449266548e-06 | -3.214766449266548e-02 | PASS |
| spack_intel-2022a_serial_omp | -7.454904847664166e-01 | -3.214766416514969e-06 | -3.214766416514969e-02 | PASS |
| spack_intel-2023a_serial | -7.454904847664138e-01 | -3.214766413739412e-06 | -3.214766413739412e-02 | PASS |