Match comparison for M-solvent int. energy @ t=0 (match type 12044)
Commits >
Commit 6d797cea4015e569c9484b6f40396252a005b517 >
Input 32-tdpcm_methane.02-td_prop_neq.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -1.495587719231000e-02 | 1.000000000000000e-04 | -1.501578001376428e-02 | 7.888118459774817e-14 | -1.501578001375312e-02 | 1.812647254517685e-13 | PASS |
Checks for this match
- GPU builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -0.01495587719231, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| cmake_foss_2022a_full_serial | -1.501578001383771e-02 | -5.990282152770927e-05 | -5.990282152770927e-01 | PASS |
| foss-2022a_ppc | -1.501578001371687e-02 | -5.990282140686670e-05 | -5.990282140686670e-01 | PASS |
| spack_foss-2022a_serial_min | -1.501578001378937e-02 | -5.990282147937120e-05 | -5.990282147937120e-01 | PASS |
| spack_foss-2022a_serial | -1.501578001378937e-02 | -5.990282147937120e-05 | -5.990282147937120e-01 | PASS |
| foss-2022a_opt | -1.501578001391021e-02 | -5.990282160021378e-05 | -5.990282160021377e-01 | PASS |
| intel-2022b | -1.501578001376520e-02 | -5.990282145520304e-05 | -5.990282145520304e-01 | PASS |
| cmake_foss_2022a_min_mpi | -1.501578001381354e-02 | -5.990282150353937e-05 | -5.990282150353937e-01 | PASS |
| intel-2022a | -1.501578001376520e-02 | -5.990282145520304e-05 | -5.990282145520304e-01 | PASS |
| spack_foss-2022a_serial_omp | -1.501578001381354e-02 | -5.990282150353937e-05 | -5.990282150353937e-01 | PASS |
| cmake_foss_2022a_full_mpi | -1.501578001369270e-02 | -5.990282138269680e-05 | -5.990282138269679e-01 | PASS |
| spack_foss-2022a_serial_debug | -1.501578001378937e-02 | -5.990282147937120e-05 | -5.990282147937120e-01 | PASS |
| foss-2022a_omp | -1.501578001374104e-02 | -5.990282143103487e-05 | -5.990282143103487e-01 | PASS |
| eb_fosscuda-2022a | -1.501578001364436e-02 | -5.990282133436046e-05 | -5.990282133436046e-01 | PASS |
| intel-2022a_omp | -1.501578001376520e-02 | -5.990282145520304e-05 | -5.990282145520304e-01 | PASS |
| intel-2022b_impi | -1.501578001371687e-02 | -5.990282140686670e-05 | -5.990282140686670e-01 | PASS |
| intel-2022a_impi | -1.501578001371687e-02 | -5.990282140686670e-05 | -5.990282140686670e-01 | PASS |
| eb_fosscuda-2022a_mpi_omp | -1.501578001357185e-02 | -5.990282126185423e-05 | -5.990282126185422e-01 | PASS |
| cmake_foss_2022a_min_serial | -1.501578001383771e-02 | -5.990282152770927e-05 | -5.990282152770927e-01 | PASS |
| foss-2022a_mpi_omp | -1.501578001393438e-02 | -5.990282162438368e-05 | -5.990282162438367e-01 | PASS |
| eb_foss-2022a | -1.501578001371687e-02 | -5.990282140686670e-05 | -5.990282140686670e-01 | PASS |
| eb_foss-2022b_libxc6 | -1.501578001378937e-02 | -5.990282147937120e-05 | -5.990282147937120e-01 | PASS |
| eb_foss-2022a_debug | -1.501578001371687e-02 | -5.990282140686670e-05 | -5.990282140686670e-01 | PASS |
| intel-2022a_omp_impi | -1.501578001366853e-02 | -5.990282135852863e-05 | -5.990282135852862e-01 | PASS |
| eb_foss-2022a_mpi | -1.501578001374104e-02 | -5.990282143103487e-05 | -5.990282143103487e-01 | PASS |
| eb_foss-2022b_libxc6_mpi | -1.501578001388605e-02 | -5.990282157604561e-05 | -5.990282157604561e-01 | PASS |
| eb_foss-2022a_mpi_debug | -1.501578001374104e-02 | -5.990282143103487e-05 | -5.990282143103487e-01 | PASS |