Match comparison for Benzene Energy [step 0] (match type 23474)
Commits >
Commit 9275f20b3bb016ad64b9c976787ebb2f42f235b1 >
Input 12-tddft-currents-to-maxwell.04-benzene-mxll-td-full-min-coup.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -3.744578880864112e+01 | 3.740000000000000e-13 | -3.744578880864103e+01 | 6.817755361165624e-14 | -3.744578880864108e+01 | 1.172395514004165e-13 | PASS |
Checks for this match
- MPI builders have different values.
- OpenMP builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -37.44578880864112, precision: 0.000000000000374| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_serial_min | -3.744578880864105e+01 | 6.394884621840902e-14 | 1.709862198353182e-01 | PASS |
| spack_foss-2023a_serial_min | -3.744578880864105e+01 | 6.394884621840902e-14 | 1.709862198353182e-01 | PASS |
| spack_foss-2022a_serial | -3.744578880864105e+01 | 6.394884621840902e-14 | 1.709862198353182e-01 | PASS |
| spack_foss-2023a_serial_opt | -3.744578880864105e+01 | 6.394884621840902e-14 | 1.709862198353182e-01 | PASS |
| spack_foss-2023a_serial | -3.744578880864105e+01 | 6.394884621840902e-14 | 1.709862198353182e-01 | PASS |
| spack_foss-2023b_serial | -3.744578880864105e+01 | 6.394884621840902e-14 | 1.709862198353182e-01 | PASS |
| spack_foss-2022a_ppc | -3.744578880864115e+01 | -2.842170943040401e-14 | -7.599387548236365e-02 | PASS |
| spack_foss-2022a_mpi_min | -3.744578880864097e+01 | 1.492139745096210e-13 | 3.989678462824092e-01 | PASS |
| spack_foss-2023a_mpi_min | -3.744578880864097e+01 | 1.492139745096210e-13 | 3.989678462824092e-01 | PASS |
| spack_foss-2023a_serial_omp | -3.744578880864120e+01 | -8.526512829121202e-14 | -2.279816264470910e-01 | PASS |
| spack_foss-2023a_mpi_opt | -3.744578880864097e+01 | 1.492139745096210e-13 | 3.989678462824092e-01 | PASS |
| spack_foss-2023a_serial_debug | -3.744578880864105e+01 | 6.394884621840902e-14 | 1.709862198353182e-01 | PASS |
| spack_foss-2022a_mpi | -3.744578880864097e+01 | 1.492139745096210e-13 | 3.989678462824092e-01 | PASS |
| spack_foss-2023a_mpi | -3.744578880864097e+01 | 1.492139745096210e-13 | 3.989678462824092e-01 | PASS |
| spack_foss-2023a_mpi_debug | -3.744578880864097e+01 | 1.492139745096210e-13 | 3.989678462824092e-01 | PASS |