Match comparison for y (C6) (t=400 au) (match type 26049)
Commits >
Commit 4eed2c655b9f478fca43a397c5feb863f7436add >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -9.455055999999999e-01 | 1.000000000000000e-04 | -9.455131153165488e-01 | 1.124593202516335e-14 | -9.455131153165541e-01 | 2.015054789694659e-14 | PASS |
Checks for this match
- OpenMP builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -0.9455056, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| eb_foss-2022a_ppc | -9.455131153165501e-01 | -7.515316550188444e-06 | -7.515316550188444e-02 | PASS |
| cmake_foss_2022a_full_serial | -9.455131153165417e-01 | -7.515316541750749e-06 | -7.515316541750749e-02 | PASS |
| cmake_foss_2022a_full_mpi | -9.455131153165417e-01 | -7.515316541750749e-06 | -7.515316541750749e-02 | PASS |
| eb_fosscuda-2022a | -9.455131153165515e-01 | -7.515316551520712e-06 | -7.515316551520712e-02 | PASS |
| eb_foss-2022b_libxc6 | -9.455131153165417e-01 | -7.515316541750749e-06 | -7.515316541750749e-02 | PASS |
| eb_intel-2022a | -9.455131153165544e-01 | -7.515316554407292e-06 | -7.515316554407292e-02 | PASS |
| intel-2022b | -9.455131153165339e-01 | -7.515316533979188e-06 | -7.515316533979188e-02 | PASS |
| eb_intel-2022a_omp | -9.455131153165742e-01 | -7.515316574280284e-06 | -7.515316574280284e-02 | PASS |
| spack_foss-2022a_serial | -9.455131153165417e-01 | -7.515316541750749e-06 | -7.515316541750749e-02 | PASS |
| spack_foss-2022a_serial_omp | -9.455131153165640e-01 | -7.515316564066232e-06 | -7.515316564066232e-02 | PASS |
| spack_foss-2022a_serial_opt | -9.455131153165417e-01 | -7.515316541750749e-06 | -7.515316541750749e-02 | PASS |