Match comparison for Total Energy (match type 17891)
Commits >
Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 >
Input 02-octopus_basics-basic_input_options.01-N_atom.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -2.622406766300001e+02 | 9.950000000000000e-04 | -2.622414920159260e+02 | 4.684372912230765e-04 | -2.622407301750000e+02 | 8.943349999981365e-04 | 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: -262.24067663000005, precision: 0.000995| Run | Value | Difference | Relative difference | Status |
| cmake_foss_2022a_full_serial | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| spack_foss-2022a_serial_min | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| foss-2022a_ppc | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| spack_foss-2022a_serial_opt | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| spack_foss-2022a_serial | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| foss-2022a_opt | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| intel-2022b | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| intel-2022a | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| spack_foss-2022a_serial_omp | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| cmake_foss_2022a_full_mpi | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| spack_foss-2022a_serial_debug | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| foss-2022a_omp | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| intel-2022a_omp | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| intel-2022b_impi | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| intel-2022a_impi | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| eb_fosscuda-2022a_mpi_omp | -2.622398358400000e+02 | 8.407900000406698e-04 | 8.450150754177587e-01 | PASS |
| eb_fosscuda-2022a | -2.622398358400000e+02 | 8.407900000406698e-04 | 8.450150754177587e-01 | PASS |
| cmake_foss_2022a_min_serial | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| foss-2022a_mpi_omp | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| cmake_foss_2022a_min_mpi | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| eb_foss-2022a | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| eb_foss-2022b_libxc6 | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| eb_foss-2022a_debug | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| intel-2022a_omp_impi | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| eb_foss-2022a_mpi | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| eb_foss-2022b_libxc6_mpi | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |
| eb_foss-2022a_mpi_debug | -2.622416245100000e+02 | -9.478799999556031e-04 | -9.526432160357821e-01 | PASS |