Match comparison for Kinetic energy (match type 12858)

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Input 31-acetylene_b3lyp.01-gs.inp

General information

Reference Precision Mean Standard deviation Midpoint Half width Status
9.516823850000000e+00 4.760000000000000e-07 9.516824050000000e+00 1.190339318335341e-06 9.516824225000001e+00 1.215000000165389e-06 FAIL

Checks for this match

  • MPI builders have different values.
  • GPU builders have different values.
  • Mid point of values far away from reference. Recentering may be necessary.
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Detailed information

Reference: 9.51682385, precision: 0.000000476
Run Value Difference Relative difference Status
spack_foss-2022a_ppc 9.516823029999999e+00 -8.200000003455443e-07 -1.722689076356186e+00 FAIL
cmake_foss_2022a_full_serial 9.516823029999999e+00 -8.200000003455443e-07 -1.722689076356186e+00 FAIL
cmake_foss_2022a_min_serial 9.516823029999999e+00 -8.200000003455443e-07 -1.722689076356186e+00 FAIL
cmake_foss_2022a_min_mpi 9.516825440000000e+00 1.590000000106784e-06 3.340336134678117e+00 FAIL
cmake_foss_2022a_full_mpi 9.516825440000000e+00 1.590000000106784e-06 3.340336134678117e+00 FAIL
spack_foss-2022a_serial_min 9.516823029999999e+00 -8.200000003455443e-07 -1.722689076356186e+00 FAIL
spack_foss-2022a_serial 9.516823029999999e+00 -8.200000003455443e-07 -1.722689076356186e+00 FAIL
spack_foss-2022a_mpi_min 9.516825440000000e+00 1.590000000106784e-06 3.340336134678117e+00 FAIL
spack_foss-2022a_mpi 9.516825440000000e+00 1.590000000106784e-06 3.340336134678117e+00 FAIL
spack_foss-2023a_mpi 9.516825440000000e+00 1.590000000106784e-06 3.340336134678117e+00 FAIL
spack_foss-2023a_mpi_min 9.516825440000000e+00 1.590000000106784e-06 3.340336134678117e+00 FAIL
spack_foss-2023a_mpi_debug 9.516825440000000e+00 1.590000000106784e-06 3.340336134678117e+00 FAIL
spack_foss-2023a_serial 9.516823029999999e+00 -8.200000003455443e-07 -1.722689076356186e+00 FAIL
spack_foss-2023a_serial_min 9.516823029999999e+00 -8.200000003455443e-07 -1.722689076356186e+00 FAIL
spack_foss-2022a_cuda_serial 9.516823010000000e+00 -8.400000002239949e-07 -1.764705882823519e+00 FAIL
spack_foss-2023a_mpi_opt 9.516825440000000e+00 1.590000000106784e-06 3.340336134678117e+00 FAIL
spack_foss-2023a_serial_debug 9.516823029999999e+00 -8.200000003455443e-07 -1.722689076356186e+00 FAIL
spack_foss-2023a_serial_opt 9.516823029999999e+00 -8.200000003455443e-07 -1.722689076356186e+00 FAIL
spack_foss-2023b_serial 9.516823029999999e+00 -8.200000003455443e-07 -1.722689076356186e+00 FAIL
spack_foss-2023a_serial_omp 9.516823029999999e+00 -8.200000003455443e-07 -1.722689076356186e+00 FAIL
spack_foss-2023a_mpi_omp 9.516825440000000e+00 1.590000000106784e-06 3.340336134678117e+00 FAIL
spack_intel-2023a_serial 9.516823049999999e+00 -8.000000004670937e-07 -1.680672269888853e+00 FAIL
spack_intel-2022a_serial_omp 9.516823040000000e+00 -8.099999995181406e-07 -1.701680671256598e+00 FAIL
spack_intel-2023a_serial_omp 9.516823029999999e+00 -8.200000003455443e-07 -1.722689076356186e+00 FAIL
spack_intel-2023a_impi 9.516825440000000e+00 1.590000000106784e-06 3.340336134678117e+00 FAIL
spack_intel-2022a_impi_omp 9.516825440000000e+00 1.590000000106784e-06 3.340336134678117e+00 FAIL