Match comparison for Hyperpolarizability w=0.1 Re (match type 17704)
Commits >
Commit c7ac96946c926bee5c46ca4221093c1f60753f5a >
Input 02-h2o_pol_lr.03_h2o_dyn_pol_cmplx.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 8.686812300000000e+01 | 5.280000000000000e-05 | 8.686811453571430e+01 | 7.697319304765279e-06 | 8.686810800000001e+01 | 2.199999999419333e-05 | 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: 86.868123, precision: 0.0000528| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | 8.686812500000001e+01 | 2.000000009161340e-06 | 3.787878805229811e-02 | PASS |
| spack_foss-2023a_mpi | 8.686811500000000e+01 | -7.999999994012796e-06 | -1.515151514017575e-01 | PASS |
| cmake_foss_2022a_full_mpi | 8.686811400000001e+01 | -8.999999991488039e-06 | -1.704545452933341e-01 | PASS |
| cmake_foss_2022a_min_serial | 8.686811600000000e+01 | -6.999999996537554e-06 | -1.325757575101809e-01 | PASS |
| cmake_foss_2022a_full_serial | 8.686811600000000e+01 | -6.999999996537554e-06 | -1.325757575101809e-01 | PASS |
| spack_foss-2023a_mpi_debug | 8.686811500000000e+01 | -7.999999994012796e-06 | -1.515151514017575e-01 | PASS |
| cmake_foss_2022a_min_mpi | 8.686812700000000e+01 | 4.000000004111826e-06 | 7.575757583545124e-02 | PASS |
| spack_foss-2022a_serial | 8.686811400000001e+01 | -8.999999991488039e-06 | -1.704545452933341e-01 | PASS |
| spack_foss-2022a_serial_min | 8.686811400000001e+01 | -8.999999991488039e-06 | -1.704545452933341e-01 | PASS |
| spack_foss-2022a_mpi | 8.686811500000000e+01 | -7.999999994012796e-06 | -1.515151514017575e-01 | PASS |
| spack_foss-2022a_mpi_min | 8.686811500000000e+01 | -7.999999994012796e-06 | -1.515151514017575e-01 | PASS |
| spack_foss-2023a_mpi_min | 8.686811500000000e+01 | -7.999999994012796e-06 | -1.515151514017575e-01 | PASS |
| spack_foss-2023a_mpi_opt | 8.686811400000001e+01 | -8.999999991488039e-06 | -1.704545452933341e-01 | PASS |
| spack_foss-2023a_serial | 8.686811400000001e+01 | -8.999999991488039e-06 | -1.704545452933341e-01 | PASS |
| spack_foss-2023a_serial_min | 8.686811400000001e+01 | -8.999999991488039e-06 | -1.704545452933341e-01 | PASS |
| spack_foss-2023a_serial_debug | 8.686811400000001e+01 | -8.999999991488039e-06 | -1.704545452933341e-01 | PASS |
| spack_foss-2022a_cuda_mpi_omp | 8.686810000000000e+01 | -2.299999999877400e-05 | -4.356060605828409e-01 | PASS |
| spack_foss-2023a_serial_opt | 8.686811600000000e+01 | -6.999999996537554e-06 | -1.325757575101809e-01 | PASS |
| spack_foss-2023a_serial_omp | 8.686812999999999e+01 | 6.999999996537554e-06 | 1.325757575101809e-01 | PASS |
| spack_foss-2022a_cuda_serial | 8.686808600000001e+01 | -3.699999999184911e-05 | -7.007575756032027e-01 | PASS |
| spack_foss-2023a_mpi_omp | 8.686811899999999e+01 | -4.000000004111826e-06 | -7.575757583545124e-02 | PASS |
| spack_foss-2023b_serial | 8.686811400000001e+01 | -8.999999991488039e-06 | -1.704545452933341e-01 | PASS |
| spack_intel-2023a_serial | 8.686812100000000e+01 | -1.999999994950485e-06 | -3.787878778315313e-02 | PASS |
| spack_intel-2022a_serial_omp | 8.686811400000001e+01 | -8.999999991488039e-06 | -1.704545452933341e-01 | PASS |
| spack_intel-2023a_serial_omp | 8.686811400000001e+01 | -8.999999991488039e-06 | -1.704545452933341e-01 | PASS |
| spack_intel-2023a_impi | 8.686811500000000e+01 | -7.999999994012796e-06 | -1.515151514017575e-01 | PASS |
| spack_intel-2022a_impi_omp | 8.686811400000001e+01 | -8.999999991488039e-06 | -1.704545452933341e-01 | PASS |
| spack_foss-2023a_valgrind | 8.686810699999999e+01 | -1.600000000223645e-05 | -3.030303030726600e-01 | PASS |