Match comparison for y (H5) (t=400 au) (match type 26060)
Commits >
Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf >
Input 11-dftbplus_ehrenfest.01-benzene.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -2.434724800000000e+00 | 1.000000000000000e-04 | -2.434730919980151e+00 | 1.899227866561323e-14 | -2.434730919980168e+00 | 2.997602166487923e-14 | PASS |
Checks for this match
- MPI builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -2.4347248, precision: 0.0001| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_serial | -2.434730919980137e+00 | -6.119980137331282e-06 | -6.119980137331282e-02 | PASS |
| spack_foss-2023a_serial | -2.434730919980137e+00 | -6.119980137331282e-06 | -6.119980137331282e-02 | PASS |
| cmake_foss_2022a_full_serial | -2.434730919980137e+00 | -6.119980137331282e-06 | -6.119980137331282e-02 | PASS |
| spack_foss-2022a_ppc | -2.434730919980184e+00 | -6.119980183516560e-06 | -6.119980183516560e-02 | PASS |
| cmake_foss_2022a_full_mpi | -2.434730919980137e+00 | -6.119980137331282e-06 | -6.119980137331282e-02 | PASS |
| spack_foss-2022a_cuda_serial | -2.434730919980153e+00 | -6.119980153318494e-06 | -6.119980153318494e-02 | PASS |
| spack_foss-2023a_serial_opt | -2.434730919980137e+00 | -6.119980137331282e-06 | -6.119980137331282e-02 | PASS |
| spack_foss-2023b_serial | -2.434730919980137e+00 | -6.119980137331282e-06 | -6.119980137331282e-02 | PASS |
| spack_foss-2023a_serial_omp | -2.434730919980197e+00 | -6.119980197283326e-06 | -6.119980197283326e-02 | PASS |
| spack_intel-2023a_serial | -2.434730919980150e+00 | -6.119980150209869e-06 | -6.119980150209869e-02 | PASS |
| spack_intel-2022a_serial_omp | -2.434730919980150e+00 | -6.119980150209869e-06 | -6.119980150209869e-02 | PASS |
| spack_intel-2023a_serial_omp | -2.434730919980150e+00 | -6.119980150209869e-06 | -6.119980150209869e-02 | PASS |