Match comparison for electrons-solvent int. energy (match type 25160)
Commits >
Commit 42d5c2c12b8376ac01df1778205b77ce6ca96480 >
Input 20-pcm-local-field-absorption.01-gs.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 3.104000000000000e-05 | 1.650000000000000e-07 | 3.112833333333333e-05 | 7.186020379103391e-08 | 3.102000000000000e-05 | 1.300000000000004e-07 | 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: 0.00003104, precision: 0.000000165| Run | Value | Difference | Relative difference | Status |
| cmake_foss_2022a_full_serial | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| cmake_foss_2022a_full_mpi | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| cmake_foss_2022a_min_serial | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| cmake_foss_2022a_min_mpi | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_foss-2022a_cuda_mpi_omp | 3.089000000000000e-05 | -1.500000000000036e-07 | -9.090909090909312e-01 | PASS |
| spack_foss-2022a_mpi | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_foss-2022a_mpi_min | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_foss-2022a_serial | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_foss-2022a_serial_min | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_foss-2023a_mpi | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_foss-2023a_mpi_min | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_foss-2022a_cuda_serial | 3.089000000000000e-05 | -1.500000000000036e-07 | -9.090909090909312e-01 | PASS |
| spack_foss-2023a_serial | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_foss-2023a_mpi_opt | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_foss-2023a_serial_min | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_foss-2023a_mpi_omp | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_foss-2023a_serial_opt | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_foss-2023a_serial_omp | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_foss-2023b_serial | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_intel-2023a_serial | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_intel-2022a_serial_omp | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_intel-2023a_impi | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_intel-2023a_serial_omp | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |
| spack_intel-2022a_impi_omp | 3.115000000000000e-05 | 1.099999999999973e-07 | 6.666666666666500e-01 | PASS |