Match comparison for Energy [step 0] (match type 31022)
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Input 23-td_qedft_breit_pxlda_adiabatic.02-td.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -1.351259613523188e+01 | 2.520000000000000e-13 | -1.351259613523190e+01 | 5.204342476012191e-14 | -1.351259613523195e+01 | 1.225686219186173e-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: -13.512596135231881, precision: 0.000000000000252| Run | Value | Difference | Relative difference | Status |
| foss_cmake: [foss2022a-serial, foss-min] | -1.351259613523186e+01 | 2.486899575160351e-14 | 9.868649107779169e-02 | PASS |
| foss_min_autotools: [foss2022a-serial] | -1.351259613523186e+01 | 2.486899575160351e-14 | 9.868649107779169e-02 | PASS |
| foss_cmake: [foss2022a-serial, foss-full] | -1.351259613523186e+01 | 2.309263891220326e-14 | 9.163745600080658e-02 | PASS |
| foss_min_autotools: [foss2023b-serial] | -1.351259613523186e+01 | 2.486899575160351e-14 | 9.868649107779169e-02 | PASS |
| foss_min_autotools: [foss2023a-serial] | -1.351259613523186e+01 | 2.486899575160351e-14 | 9.868649107779169e-02 | PASS |
| foss_autotools: [foss2023a-serial] | -1.351259613523186e+01 | 2.486899575160351e-14 | 9.868649107779169e-02 | PASS |
| foss_autotools: [foss2022a-serial] | -1.351259613523186e+01 | 2.486899575160351e-14 | 9.868649107779169e-02 | PASS |
| foss_autotools: [foss2023b-serial] | -1.351259613523186e+01 | 2.486899575160351e-14 | 9.868649107779169e-02 | PASS |
| foss_opt_autotools: [foss2023a-serial] | -1.351259613523186e+01 | 2.486899575160351e-14 | 9.868649107779169e-02 | PASS |
| intel_autotools: [intel2023a-serial] | -1.351259613523190e+01 | -1.776356839400250e-14 | -7.049035076985122e-02 | PASS |
| foss_cmake: [foss2023a-mpi, foss-min-mpi] | -1.351259613523191e+01 | -2.486899575160351e-14 | -9.868649107779169e-02 | PASS |
| foss_cmake: [foss2022a-mpi, foss-min-mpi] | -1.351259613523191e+01 | -2.486899575160351e-14 | -9.868649107779169e-02 | PASS |
| foss_mpi_min_autotools: [foss2023a-mpi] | -1.351259613523191e+01 | -2.486899575160351e-14 | -9.868649107779169e-02 | PASS |
| foss_mpi_min_autotools: [foss2022a-mpi] | -1.351259613523191e+01 | -2.486899575160351e-14 | -9.868649107779169e-02 | PASS |
| foss_cmake: [foss2022a-mpi, foss-full-mpi] | -1.351259613523187e+01 | 8.881784197001252e-15 | 3.524517538492561e-02 | PASS |
| foss_omp_autotools: [foss2023a-serial] | -1.351259613523190e+01 | -1.421085471520200e-14 | -5.639228061588097e-02 | PASS |
| foss_mpi_opt_autotools: [foss2023a-mpi] | -1.351259613523187e+01 | 7.105427357601002e-15 | 2.819614030794048e-02 | PASS |
| foss_cmake: [foss2023a-mpi, foss-full-mpi] | -1.351259613523187e+01 | 8.881784197001252e-15 | 3.524517538492561e-02 | PASS |
| intel_omp_autotools: [intel2022a-serial] | -1.351259613523194e+01 | -5.684341886080801e-14 | -2.255691224635239e-01 | PASS |
| foss_mpi_autotools: [foss2023a-mpi] | -1.351259613523187e+01 | 7.105427357601002e-15 | 2.819614030794048e-02 | PASS |
| intel_omp_autotools: [intel2023a-serial] | -1.351259613523194e+01 | -5.684341886080801e-14 | -2.255691224635239e-01 | PASS |
| foss_debug_autotools: [foss2023a-serial] | -1.351259613523186e+01 | 2.486899575160351e-14 | 9.868649107779169e-02 | PASS |
| foss_ppc_autotools: [foss2022a-serial] | -1.351259613523183e+01 | 5.329070518200751e-14 | 2.114710523095536e-01 | PASS |
| foss_mpi_autotools: [foss2022a-mpi] | -1.351259613523187e+01 | 7.105427357601002e-15 | 2.819614030794048e-02 | PASS |
| intel_mpi_autotools: [intel2023a-mpi] | -1.351259613523192e+01 | -4.263256414560601e-14 | -1.691768418476429e-01 | PASS |
| foss_mpi_omp_autotools: [foss2023a-mpi] | -1.351259613523190e+01 | -1.776356839400250e-14 | -7.049035076985122e-02 | PASS |
| intel_mpi_omp_autotools: [intel2022a-mpi] | -1.351259613523193e+01 | -4.796163466380676e-14 | -1.903239470785983e-01 | PASS |
| foss_valgrind_autotools: [foss2023a-serial] | -1.351259613523194e+01 | -5.506706202140776e-14 | -2.185200873865387e-01 | PASS |
| foss_mpi_debug_autotools: [foss2023a-mpi] | -1.351259613523187e+01 | 7.105427357601002e-15 | 2.819614030794048e-02 | PASS |
| foss_cmake_ceph: [foss2022a-mpi, foss-min-mpi] | -1.351259613523191e+01 | -2.486899575160351e-14 | -9.868649107779169e-02 | PASS |
| foss_cmake_ceph: [foss2023a-mpi, foss-min-mpi] | -1.351259613523191e+01 | -2.486899575160351e-14 | -9.868649107779169e-02 | PASS |
| foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi] | -1.351259613523206e+01 | -1.794120407794253e-13 | -7.119525427754972e-01 | PASS |
| foss_cuda_autotools: [foss2022a-cuda-mpi] | -1.351259613523207e+01 | -1.918465386552271e-13 | -7.612957883143932e-01 | PASS |