Match comparison for Hyperpolarizability w=0.1 Im (match type 17705)
Commits >
Commit a4341ac9f169107ec4cef5019cc6269df7c401ac >
Input 02-h2o_pol_lr.03_h2o_dyn_pol_cmplx.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -4.440360400000000e-01 | 9.130000000000001e-06 | -4.440384785714285e-01 | 2.362472546003441e-06 | -4.440359950000000e-01 | 5.365000000007170e-06 | PASS |
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Detailed information
Reference: -0.44403604, precision: 0.00000913| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_serial_min | -4.440385200000000e-01 | -2.479999999971394e-06 | -2.716319824722228e-01 | PASS |
| spack_foss-2023a_serial_min | -4.440385200000000e-01 | -2.479999999971394e-06 | -2.716319824722228e-01 | PASS |
| spack_foss-2023a_serial | -4.440385200000000e-01 | -2.479999999971394e-06 | -2.716319824722228e-01 | PASS |
| spack_foss-2023a_serial_opt | -4.440413600000000e-01 | -5.319999999975344e-06 | -5.826944140170147e-01 | PASS |
| spack_foss-2022a_serial | -4.440385200000000e-01 | -2.479999999971394e-06 | -2.716319824722228e-01 | PASS |
| spack_foss-2023b_serial | -4.440385200000000e-01 | -2.479999999971394e-06 | -2.716319824722228e-01 | PASS |
| spack_foss-2022a_ppc | -4.440339700000000e-01 | 2.070000000020666e-06 | 2.267250821490324e-01 | PASS |
| spack_foss-2022a_mpi_min | -4.440402100000000e-01 | -4.169999999970031e-06 | -4.567360350460056e-01 | PASS |
| spack_foss-2023a_mpi_min | -4.440402100000000e-01 | -4.169999999970031e-06 | -4.567360350460056e-01 | PASS |
| spack_foss-2023a_serial_debug | -4.440385200000000e-01 | -2.479999999971394e-06 | -2.716319824722228e-01 | PASS |
| spack_foss-2023a_serial_omp | -4.440306300000000e-01 | 5.410000000038995e-06 | 5.925520262912370e-01 | PASS |
| spack_foss-2022a_cuda_serial | -4.440375400000000e-01 | -1.499999999987622e-06 | -1.642935377861580e-01 | PASS |
| spack_foss-2023a_mpi_opt | -4.440385300000000e-01 | -2.489999999966130e-06 | -2.727272727235630e-01 | PASS |
| spack_foss-2022a_mpi | -4.440402100000000e-01 | -4.169999999970031e-06 | -4.567360350460056e-01 | PASS |
| spack_foss-2023a_mpi | -4.440402100000000e-01 | -4.169999999970031e-06 | -4.567360350460056e-01 | PASS |
| cmake_foss_2022a_full_mpi | -4.440385300000000e-01 | -2.489999999966130e-06 | -2.727272727235630e-01 | PASS |
| spack_foss-2022a_cuda_mpi_omp | -4.440391900000000e-01 | -3.149999999951802e-06 | -3.450164293484997e-01 | PASS |
| spack_foss-2023a_mpi_debug | -4.440402100000000e-01 | -4.169999999970031e-06 | -4.567360350460056e-01 | PASS |
| spack_foss-2023a_mpi_omp | -4.440357600000000e-01 | 2.800000000191538e-07 | 3.066812705576712e-02 | PASS |
| cmake_foss_2022a_min_serial | -4.440413600000000e-01 | -5.319999999975344e-06 | -5.826944140170147e-01 | PASS |
| cmake_foss_2022a_full_serial | -4.440413600000000e-01 | -5.319999999975344e-06 | -5.826944140170147e-01 | PASS |
| cmake_foss_2022a_min_mpi | -4.440410200000000e-01 | -4.979999999987772e-06 | -5.454545454532060e-01 | PASS |
| spack_intel-2023a_serial | -4.440381600000000e-01 | -2.119999999994349e-06 | -2.322015334057337e-01 | PASS |
| spack_intel-2022a_serial_omp | -4.440385300000000e-01 | -2.489999999966130e-06 | -2.727272727235630e-01 | PASS |
| spack_intel-2023a_serial_omp | -4.440385300000000e-01 | -2.489999999966130e-06 | -2.727272727235630e-01 | PASS |
| spack_intel-2023a_impi | -4.440356700000000e-01 | 3.700000000272929e-07 | 4.052573932390941e-02 | PASS |
| spack_intel-2022a_impi_omp | -4.440353700000000e-01 | 6.700000000359196e-07 | 7.338444688235703e-02 | PASS |
| spack_foss-2023a_valgrind | -4.440397200000000e-01 | -3.680000000005901e-06 | -4.030668127060132e-01 | PASS |