Match comparison for y (C4) (t=400 au) (match type 26047)
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
-4.172809800000000e-01 | 1.000000000000000e-04 | -4.172861028743489e-01 | 8.842528836868947e-15 | -4.172861028743462e-01 | 1.301736496372996e-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: -0.41728098, precision: 0.0001Run | Value | Difference | Relative difference | Status |
spack_foss-2023a_serial_opt | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
spack_foss-2022a_serial | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
spack_foss-2022a_ppc | -4.172861028743357e-01 | -5.122874335627969e-06 | -5.122874335627969e-02 | PASS |
spack_foss-2023a_serial | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
spack_foss-2023b_serial | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
spack_foss-2023a_serial_omp | -4.172861028743580e-01 | -5.122874357943452e-06 | -5.122874357943452e-02 | PASS |
GCI_foss_opt_autotools: [foss2023a-serial] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
GCI_foss-cmake: [foss2022a-serial, foss-full] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
GCI_intel_autotools: [intel2023a-serial] | -4.172861028743521e-01 | -5.122874352059270e-06 | -5.122874352059270e-02 | PASS |
GCI_intel_omp_autotools: [intel2023a-serial] | -4.172861028743332e-01 | -5.122874333185479e-06 | -5.122874333185479e-02 | PASS |
GCI_intel_omp_autotools: [intel2022a-serial] | -4.172861028743332e-01 | -5.122874333185479e-06 | -5.122874333185479e-02 | PASS |
GCI_foss_omp_autotools: [foss2023a-serial] | -4.172861028743527e-01 | -5.122874352669893e-06 | -5.122874352669893e-02 | PASS |
GCI_foss_ppc_autotools: [foss2022a-serial] | -4.172861028743357e-01 | -5.122874335627969e-06 | -5.122874335627969e-02 | PASS |
GCI_foss_autotools: [foss2022a-serial] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
GCI_foss_autotools: [foss2023b-serial] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
GCI_foss_autotools: [foss2023a-serial] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
cmake_foss_2022a_full_serial | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
cmake_foss_2022a_full_mpi | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
spack_intel-2023a_serial | -4.172861028743521e-01 | -5.122874352059270e-06 | -5.122874352059270e-02 | PASS |
spack_intel-2022a_serial_omp | -4.172861028743332e-01 | -5.122874333185479e-06 | -5.122874333185479e-02 | PASS |
spack_intel-2023a_serial_omp | -4.172861028743332e-01 | -5.122874333185479e-06 | -5.122874333185479e-02 | PASS |
GCI_foss_cuda_autotools: [foss2022a-cuda-mpi] | -4.172861028743592e-01 | -5.122874359220209e-06 | -5.122874359220209e-02 | PASS |
GCI_foss-cmake: [foss2022a-mpi, foss-full-mpi] | -4.172861028743531e-01 | -5.122874353058471e-06 | -5.122874353058471e-02 | PASS |
spack_foss-2022a_cuda_serial | -4.172861028743592e-01 | -5.122874359220209e-06 | -5.122874359220209e-02 | PASS |