Match comparison for Benzene Energy [step 20] (match type 20284)
Commits >
Commit 1f10c93c74388b17aea6526c581521be8cd6aa14 >
Input 12-tddft-currents-to-maxwell.02-benzene-mxll-td-length-gauge.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -3.744565212577614e+01 | 5.100000000000000e-08 | -3.744565212577481e+01 | 8.179532641008420e-14 | -3.744565212577481e+01 | 1.740829702612245e-13 | PASS |
Checks for this match
- GPU builders have different values.
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Detailed information
Reference: -37.445652125776135, precision: 0.000000051| Run | Value | Difference | Relative difference | Status |
| cmake_foss_2022a_min_serial | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| cmake_foss_2022a_full_serial | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| spack_foss-2022a_serial_min | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| cmake_foss_2022a_min_mpi | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| spack_foss-2022a_ppc | -3.744565212577490e+01 | 1.236344360222574e-12 | 2.424204627887401e-05 | PASS |
| spack_foss-2022a_serial | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| cmake_foss_2022a_full_mpi | -3.744565212577479e+01 | 1.350031197944190e-12 | 2.647119995969001e-05 | PASS |
| spack_foss-2022a_mpi_min | -3.744565212577479e+01 | 1.350031197944190e-12 | 2.647119995969001e-05 | PASS |
| spack_foss-2022a_mpi | -3.744565212577479e+01 | 1.350031197944190e-12 | 2.647119995969001e-05 | PASS |
| spack_foss-2023a_mpi | -3.744565212577479e+01 | 1.350031197944190e-12 | 2.647119995969001e-05 | PASS |
| spack_foss-2023a_mpi_min | -3.744565212577479e+01 | 1.350031197944190e-12 | 2.647119995969001e-05 | PASS |
| spack_foss-2023a_serial | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| spack_foss-2023a_mpi_opt | -3.744565212577479e+01 | 1.350031197944190e-12 | 2.647119995969001e-05 | PASS |
| spack_foss-2023a_mpi_debug | -3.744565212577479e+01 | 1.350031197944190e-12 | 2.647119995969001e-05 | PASS |
| spack_foss-2023a_serial_debug | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| spack_foss-2023a_serial_min | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| spack_foss-2022a_cuda_serial | -3.744565212577464e+01 | 1.499245172453811e-12 | 2.939696416576101e-05 | PASS |
| spack_foss-2023a_mpi_omp | -3.744565212577470e+01 | 1.435296326235402e-12 | 2.814306522030201e-05 | PASS |
| spack_foss-2023a_serial_opt | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| spack_foss-2023a_serial_omp | -3.744565212577469e+01 | 1.442401753593003e-12 | 2.828238732535301e-05 | PASS |
| spack_foss-2023b_serial | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| spack_foss-2022a_cuda_mpi_omp | -3.744565212577464e+01 | 1.492139745096210e-12 | 2.925764206071001e-05 | PASS |
| spack_intel-2023a_serial | -3.744565212577485e+01 | 1.286082351725781e-12 | 2.521730101423101e-05 | PASS |
| spack_intel-2022a_serial_omp | -3.744565212577496e+01 | 1.172395514004165e-12 | 2.298814733341501e-05 | PASS |
| spack_intel-2023a_serial_omp | -3.744565212577496e+01 | 1.172395514004165e-12 | 2.298814733341501e-05 | PASS |
| spack_intel-2023a_impi | -3.744565212577488e+01 | 1.250555214937776e-12 | 2.452069048897601e-05 | PASS |
| spack_intel-2022a_impi_omp | -3.744565212577498e+01 | 1.151079231931362e-12 | 2.257018101826201e-05 | PASS |