Match comparison for z (C3) (t=400 au) (match type 26052)
Commits >
Commit af26893c7aa01c4d6db9b9440ccd945f9c92b2ee >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -1.020043890000000e+00 | 1.000000000000000e-04 | -1.020052473929686e+00 | 1.443047940040825e-14 | -1.020052473929690e+00 | 2.442490654175344e-14 | PASS |
Checks for this match
- OpenMP builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -1.02004389, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | -1.020052473929682e+00 | -8.583929682393077e-06 | -8.583929682393077e-02 | PASS |
| cmake_foss_2022a_full_serial | -1.020052473929683e+00 | -8.583929683281255e-06 | -8.583929683281255e-02 | PASS |
| cmake_foss_2022a_full_mpi | -1.020052473929683e+00 | -8.583929683281255e-06 | -8.583929683281255e-02 | PASS |
| spack_foss-2022a_serial | -1.020052473929683e+00 | -8.583929683281255e-06 | -8.583929683281255e-02 | PASS |
| spack_foss-2023a_serial | -1.020052473929683e+00 | -8.583929683281255e-06 | -8.583929683281255e-02 | PASS |
| spack_intel-2023a_serial_omp | -1.020052473929715e+00 | -8.583929714589544e-06 | -8.583929714589544e-02 | PASS |
| spack_foss-2023a_serial_opt | -1.020052473929683e+00 | -8.583929683281255e-06 | -8.583929683281255e-02 | PASS |
| spack_foss-2023a_serial_omp | -1.020052473929689e+00 | -8.583929689498504e-06 | -8.583929689498504e-02 | PASS |
| spack_foss-2023b_serial | -1.020052473929683e+00 | -8.583929683281255e-06 | -8.583929683281255e-02 | PASS |
| spack_intel-2022a_serial_omp | -1.020052473929715e+00 | -8.583929714589544e-06 | -8.583929714589544e-02 | PASS |
| spack_intel-2023a_serial | -1.020052473929666e+00 | -8.583929665739731e-06 | -8.583929665739731e-02 | PASS |
| spack_foss-2022a_cuda_serial | -1.020052473929666e+00 | -8.583929666405865e-06 | -8.583929666405865e-02 | PASS |