Match comparison for z (H3) (t=400 au) (match type 26064)
Commits >
Commit 995bec41f97239ed4859b75e5397558b96cd16ab >
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 | 5.520757340643794e-14 | -1.828441781078650e+00 | 9.403589018575076e-14 | PASS |
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: -1.82843558, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | -1.828441781078556e+00 | -6.201078555534423e-06 | -6.201078555534423e-02 | PASS |
| cmake_foss_2022a_full_serial | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| cmake_foss_2022a_full_mpi | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| spack_foss-2022a_serial | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| spack_foss-2022a_cuda_serial | -1.828441781078744e+00 | -6.201078743606203e-06 | -6.201078743606203e-02 | PASS |
| spack_foss-2023a_serial | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| spack_foss-2023a_serial_opt | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| spack_foss-2023b_serial | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| spack_foss-2023a_serial_omp | -1.828441781078622e+00 | -6.201078622147804e-06 | -6.201078622147804e-02 | PASS |
| spack_intel-2022a_serial_omp | -1.828441781078720e+00 | -6.201078720291520e-06 | -6.201078720291520e-02 | PASS |
| spack_intel-2023a_serial | -1.828441781078626e+00 | -6.201078626366652e-06 | -6.201078626366652e-02 | PASS |