Match comparison for y (H6) (t=400 au) (match type 26061)
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -1.689228270000000e+00 | 1.000000000000000e-04 | -1.689233766770253e+00 | 4.891482338900623e-14 | -1.689233766770304e+00 | 9.781064846947629e-14 | PASS |
Checks for this match
- OpenMP 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 |
| foss_cmake: [foss2022a-serial, foss-full] | -1.689233766770245e+00 | -5.496770244528548e-06 | -5.496770244528548e-02 | PASS |
| foss_autotools: [foss2023b-serial] | -1.689233766770245e+00 | -5.496770244528548e-06 | -5.496770244528548e-02 | PASS |
| foss_opt_autotools: [foss2023a-serial] | -1.689233766770245e+00 | -5.496770244528548e-06 | -5.496770244528548e-02 | PASS |
| foss_autotools: [foss2023a-serial] | -1.689233766770245e+00 | -5.496770244528548e-06 | -5.496770244528548e-02 | PASS |
| foss_autotools: [foss2022a-serial] | -1.689233766770245e+00 | -5.496770244528548e-06 | -5.496770244528548e-02 | PASS |
| intel_autotools: [intel2023a-serial] | -1.689233766770402e+00 | -5.496770401736129e-06 | -5.496770401736129e-02 | PASS |
| foss_cmake: [foss2022a-mpi, foss-full-mpi] | -1.689233766770245e+00 | -5.496770244528548e-06 | -5.496770244528548e-02 | PASS |
| foss_cmake: [foss2023a-mpi, foss-full-mpi] | -1.689233766770245e+00 | -5.496770244528548e-06 | -5.496770244528548e-02 | PASS |
| foss_omp_autotools: [foss2023a-serial] | -1.689233766770206e+00 | -5.496770206114832e-06 | -5.496770206114832e-02 | PASS |
| foss_ppc_autotools: [foss2022a-serial] | -1.689233766770252e+00 | -5.496770251856020e-06 | -5.496770251856020e-02 | PASS |
| foss_cuda_autotools: [foss2022a-cuda-mpi] | -1.689233766770214e+00 | -5.496770214330482e-06 | -5.496770214330482e-02 | PASS |