Match comparison for z (H2) (t=400 au) (match type 26063)
Commits >
Commit cbea69fbf625d621b43d7bf990e8d9b27d6c495d >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 5.525258600000000e-01 | 1.000000000000000e-04 | 5.525290040787575e-01 | 7.408405515900817e-14 | 5.525290040788060e-01 | 1.217359546501484e-13 | PASS |
Checks for this match
- GPU builders have different values.
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Detailed information
Reference: 0.55252586, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | 5.525290040786897e-01 | 3.144078689620855e-06 | 3.144078689620855e-02 | PASS |
| spack_foss-2022a_serial | 5.525290040787273e-01 | 3.144078727257416e-06 | 3.144078727257416e-02 | PASS |
| spack_foss-2023a_serial | 5.525290040787273e-01 | 3.144078727257416e-06 | 3.144078727257416e-02 | PASS |
| spack_foss-2023a_serial_opt | 5.525290040787273e-01 | 3.144078727257416e-06 | 3.144078727257416e-02 | PASS |
| spack_foss-2023b_serial | 5.525290040787273e-01 | 3.144078727257416e-06 | 3.144078727257416e-02 | PASS |
| spack_foss-2023a_serial_omp | 5.525290040787681e-01 | 3.144078768113623e-06 | 3.144078768113623e-02 | PASS |
| GCI_foss_opt_autotools: [foss2023a-serial] | 5.525290040787273e-01 | 3.144078727257416e-06 | 3.144078727257416e-02 | PASS |
| GCI_foss-cmake: [foss2022a-serial, foss-full] | 5.525290040787273e-01 | 3.144078727257416e-06 | 3.144078727257416e-02 | PASS |
| GCI_intel_autotools: [intel2023a-serial] | 5.525290040787777e-01 | 3.144078777661541e-06 | 3.144078777661541e-02 | PASS |
| GCI_foss_omp_autotools: [foss2023a-serial] | 5.525290040788442e-01 | 3.144078844163900e-06 | 3.144078844163900e-02 | PASS |
| GCI_intel_omp_autotools: [intel2022a-serial] | 5.525290040789277e-01 | 3.144078927652671e-06 | 3.144078927652671e-02 | PASS |
| GCI_intel_omp_autotools: [intel2023a-serial] | 5.525290040789277e-01 | 3.144078927652671e-06 | 3.144078927652671e-02 | PASS |
| GCI_foss_ppc_autotools: [foss2022a-serial] | 5.525290040786897e-01 | 3.144078689620855e-06 | 3.144078689620855e-02 | PASS |
| GCI_foss_autotools: [foss2023a-serial] | 5.525290040787273e-01 | 3.144078727257416e-06 | 3.144078727257416e-02 | PASS |
| GCI_foss_autotools: [foss2023b-serial] | 5.525290040787273e-01 | 3.144078727257416e-06 | 3.144078727257416e-02 | PASS |
| GCI_foss_autotools: [foss2022a-serial] | 5.525290040787273e-01 | 3.144078727257416e-06 | 3.144078727257416e-02 | PASS |
| cmake_foss_2022a_full_serial | 5.525290040787273e-01 | 3.144078727257416e-06 | 3.144078727257416e-02 | PASS |
| cmake_foss_2022a_full_mpi | 5.525290040787273e-01 | 3.144078727257416e-06 | 3.144078727257416e-02 | PASS |
| spack_intel-2023a_serial | 5.525290040787777e-01 | 3.144078777661541e-06 | 3.144078777661541e-02 | PASS |
| spack_intel-2022a_serial_omp | 5.525290040789277e-01 | 3.144078927652671e-06 | 3.144078927652671e-02 | PASS |
| spack_foss-2022a_cuda_serial | 5.525290040786842e-01 | 3.144078684180762e-06 | 3.144078684180762e-02 | PASS |
| GCI_foss-cmake: [foss2022a-mpi, foss-full-mpi] | 5.525290040787273e-01 | 3.144078727257416e-06 | 3.144078727257416e-02 | PASS |
| GCI_foss_cuda_autotools: [foss2022a-cuda-mpi] | 5.525290040786842e-01 | 3.144078684180762e-06 | 3.144078684180762e-02 | PASS |