Match comparison for y (H6) (t=400 au) (match type 26061)
Commits >
Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -1.689228270000000e+00 | 1.000000000000000e-04 | -1.689233766770270e+00 | 4.806175862270181e-14 | -1.689233766770308e+00 | 9.370282327836321e-14 | PASS |
Checks for this match
- GPU builders have different values. Intel® builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -1.68922827, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_serial | -1.689233766770245e+00 | -5.496770244528548e-06 | -5.496770244528548e-02 | PASS |
| spack_foss-2023a_serial | -1.689233766770245e+00 | -5.496770244528548e-06 | -5.496770244528548e-02 | PASS |
| cmake_foss_2022a_full_serial | -1.689233766770245e+00 | -5.496770244528548e-06 | -5.496770244528548e-02 | PASS |
| spack_foss-2022a_ppc | -1.689233766770252e+00 | -5.496770251856020e-06 | -5.496770251856020e-02 | PASS |
| cmake_foss_2022a_full_mpi | -1.689233766770245e+00 | -5.496770244528548e-06 | -5.496770244528548e-02 | PASS |
| spack_foss-2022a_cuda_serial | -1.689233766770214e+00 | -5.496770214330482e-06 | -5.496770214330482e-02 | PASS |
| spack_foss-2023a_serial_opt | -1.689233766770245e+00 | -5.496770244528548e-06 | -5.496770244528548e-02 | PASS |
| spack_foss-2023b_serial | -1.689233766770245e+00 | -5.496770244528548e-06 | -5.496770244528548e-02 | PASS |
| spack_foss-2023a_serial_omp | -1.689233766770288e+00 | -5.496770287827246e-06 | -5.496770287827246e-02 | PASS |
| spack_intel-2023a_serial | -1.689233766770402e+00 | -5.496770401736129e-06 | -5.496770401736129e-02 | PASS |
| spack_intel-2022a_serial_omp | -1.689233766770307e+00 | -5.496770306923082e-06 | -5.496770306923082e-02 | PASS |
| spack_intel-2023a_serial_omp | -1.689233766770307e+00 | -5.496770306923082e-06 | -5.496770306923082e-02 | PASS |