Match comparison for Hartree energy (match type 21763)
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 9.352484771000000e+01 | 1.310000000000000e-06 | 9.352484772214287e+01 | 2.086068960141397e-07 | 9.352484737500001e+01 | 4.050000015354271e-07 | 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: 93.52484771, precision: 0.00000131| Run | Value | Difference | Relative difference | Status |
| cmake_foss_2022a_full_serial | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| spack_foss-2022a_serial_min | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| foss-2022a_ppc | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| spack_foss-2022a_serial_opt | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| spack_foss-2022a_serial | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| foss-2022a_opt | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| intel-2022b | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| intel-2022a | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| spack_foss-2022a_serial_omp | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| cmake_foss_2022a_full_mpi | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| spack_foss-2022a_serial_debug | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| foss-2022a_omp | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| intel-2022a_omp | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| intel-2022b_impi | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| intel-2022a_impi | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| eb_fosscuda-2022a_mpi_omp | 9.352484697000000e+01 | -7.400000043844557e-07 | -5.648854995301189e-01 | PASS |
| eb_fosscuda-2022a | 9.352484697000000e+01 | -7.400000043844557e-07 | -5.648854995301189e-01 | PASS |
| cmake_foss_2022a_min_serial | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| foss-2022a_mpi_omp | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| cmake_foss_2022a_min_mpi | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| eb_foss-2022a | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| eb_foss-2022b_libxc6 | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| eb_foss-2022a_debug | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| intel-2022a_omp_impi | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| eb_foss-2022a_mpi | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| eb_foss-2022b_libxc6_mpi | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| eb_foss-2022a_mpi_debug | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |
| eb_foss-2022a_valgrind | 9.352484778000000e+01 | 6.999999868639861e-08 | 5.343511350106765e-02 | PASS |