Match comparison for Energy [step 103] (match type 29268)
Commits >
Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a >
Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -1.351351009473370e+01 | 4.500000000000000e-13 | -1.351351009473372e+01 | 1.658241520357256e-13 | -1.351351009473384e+01 | 2.637889906509372e-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: -13.5135100947337, precision: 0.00000000000045| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_serial_min | -1.351351009473362e+01 | 7.993605777301127e-14 | 1.776356839400250e-01 | PASS |
| spack_foss-2023a_serial_min | -1.351351009473362e+01 | 7.993605777301127e-14 | 1.776356839400250e-01 | PASS |
| spack_foss-2022a_serial_opt | -1.351351009473362e+01 | 7.993605777301127e-14 | 1.776356839400250e-01 | PASS |
| spack_foss-2022a_serial | -1.351351009473362e+01 | 7.993605777301127e-14 | 1.776356839400250e-01 | PASS |
| spack_foss-2022a_ppc | -1.351351009473369e+01 | 8.881784197001252e-15 | 1.973729821555834e-02 | PASS |
| spack_foss-2022a_mpi_min | -1.351351009473358e+01 | 1.207922650792170e-13 | 2.684272557315934e-01 | PASS |
| spack_foss-2023a_mpi_min | -1.351351009473358e+01 | 1.207922650792170e-13 | 2.684272557315934e-01 | PASS |
| spack_foss-2022a_serial_debug | -1.351351009473362e+01 | 7.993605777301127e-14 | 1.776356839400250e-01 | PASS |
| spack_foss-2022a_mpi_opt | -1.351351009473358e+01 | 1.207922650792170e-13 | 2.684272557315934e-01 | PASS |
| spack_intel-2022a_serial_omp | -1.351351009473378e+01 | -8.171241461241152e-14 | -1.815831435831367e-01 | PASS |
| spack_foss-2022a_mpi | -1.351351009473358e+01 | 1.207922650792170e-13 | 2.684272557315934e-01 | PASS |
| spack_foss-2022a_cuda_serial | -1.351351009473411e+01 | -4.067857162226574e-13 | -9.039682582725719e-01 | PASS |
| spack_intel-2023a_impi | -1.351351009473382e+01 | -1.243449787580175e-13 | -2.763221750178168e-01 | PASS |
| spack_foss-2022a_mpi_debug | -1.351351009473358e+01 | 1.207922650792170e-13 | 2.684272557315934e-01 | PASS |
| spack_foss-2022a_cuda_mpi_omp | -1.351351009473404e+01 | -3.410605131648481e-13 | -7.579122514774402e-01 | PASS |
| spack_intel-2022a_impi_omp | -1.351351009473393e+01 | -2.255973186038318e-13 | -5.013273746751818e-01 | PASS |
| spack_foss-2022a_valgrind | -1.351351009473381e+01 | -1.101341240428155e-13 | -2.447424978729234e-01 | PASS |