Match comparison for z (H3) (t=400 au) (match type 26064)
Commits >
Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -1.828435580000000e+00 | 1.000000000000000e-04 | -1.828441781078631e+00 | 4.818313109756326e-14 | -1.828441781078652e+00 | 6.994405055138486e-14 | PASS |
Checks for this match
- GPU builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
Loading plot...
Detailed information
Reference: -1.82843558, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| cmake_foss_2022a_full_serial | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| foss-2022a_ppc | -1.828441781078655e+00 | -6.201078655232450e-06 | -6.201078655232450e-02 | PASS |
| spack_foss-2022a_serial_opt | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| spack_foss-2022a_serial | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| foss-2022a_opt | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| intel-2022b | -1.828441781078674e+00 | -6.201078673440108e-06 | -6.201078673440108e-02 | PASS |
| intel-2022a | -1.828441781078722e+00 | -6.201078721845832e-06 | -6.201078721845832e-02 | PASS |
| spack_foss-2022a_serial_omp | -1.828441781078706e+00 | -6.201078706302710e-06 | -6.201078706302710e-02 | PASS |
| cmake_foss_2022a_full_mpi | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| foss-2022a_omp | -1.828441781078696e+00 | -6.201078696088658e-06 | -6.201078696088658e-02 | PASS |
| intel-2022a_omp | -1.828441781078638e+00 | -6.201078638357060e-06 | -6.201078638357060e-02 | PASS |
| eb_fosscuda-2022a | -1.828441781078582e+00 | -6.201078581957731e-06 | -6.201078581957731e-02 | PASS |
| eb_foss-2022a | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |
| eb_foss-2022b_libxc6 | -1.828441781078594e+00 | -6.201078594170184e-06 | -6.201078594170184e-02 | PASS |