Match comparison for y (H3) (t=400 au) (match type 26058)
Commits >
Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 1.689228840000000e+00 | 1.000000000000000e-04 | 1.689234577910695e+00 | 4.199805515576485e-14 | 1.689234577910740e+00 | 7.471800955727304e-14 | PASS |
Checks for this match
- MPI builders have different values.
- GPU builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: 1.68922884, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| cmake_foss_2022a_full_serial | 1.689234577910666e+00 | 5.737910665715162e-06 | 5.737910665715162e-02 | PASS |
| foss-2022a_ppc | 1.689234577910700e+00 | 5.737910699687987e-06 | 5.737910699687987e-02 | PASS |
| spack_foss-2022a_serial_opt | 1.689234577910666e+00 | 5.737910665715162e-06 | 5.737910665715162e-02 | PASS |
| spack_foss-2022a_serial | 1.689234577910666e+00 | 5.737910665715162e-06 | 5.737910665715162e-02 | PASS |
| foss-2022a_opt | 1.689234577910666e+00 | 5.737910665715162e-06 | 5.737910665715162e-02 | PASS |
| intel-2022b | 1.689234577910744e+00 | 5.737910743874863e-06 | 5.737910743874863e-02 | PASS |
| intel-2022a | 1.689234577910678e+00 | 5.737910677927616e-06 | 5.737910677927616e-02 | PASS |
| spack_foss-2022a_serial_omp | 1.689234577910708e+00 | 5.737910707903637e-06 | 5.737910707903637e-02 | PASS |
| cmake_foss_2022a_full_mpi | 1.689234577910666e+00 | 5.737910665715162e-06 | 5.737910665715162e-02 | PASS |
| foss-2022a_omp | 1.689234577910692e+00 | 5.737910692360515e-06 | 5.737910692360515e-02 | PASS |
| intel-2022a_omp | 1.689234577910732e+00 | 5.737910732106499e-06 | 5.737910732106499e-02 | PASS |
| eb_fosscuda-2022a | 1.689234577910815e+00 | 5.737910815151182e-06 | 5.737910815151182e-02 | PASS |
| eb_foss-2022a | 1.689234577910666e+00 | 5.737910665715162e-06 | 5.737910665715162e-02 | PASS |
| eb_foss-2022b_libxc6 | 1.689234577910666e+00 | 5.737910665715162e-06 | 5.737910665715162e-02 | PASS |