Match comparison for Fy (H) (t=200 au) (match type 17054)

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Input 10-dftbplus_verlet.01-water.inp

General information

Reference Precision Mean Standard deviation Midpoint Half width Status
5.933449656873000e-17 1.000000000000000e-04 4.766677828323435e-17 3.574278157297171e-17 5.764216640916894e-17 5.371352637963524e-17 PASS

Checks for this match

  • GPU builders have different values.
  • Precision seems large and value close to zero. Should value be 0?
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Detailed information

Reference: 0.00000000000000005933449656873, precision: 0.0001
Run Value Difference Relative difference Status
spack_foss-2022a_serial_opt 3.411541117093610e-17 -2.521908539779391e-17 -2.521908539779391e-13 PASS
spack_foss-2022a_serial 3.411541117093610e-17 -2.521908539779391e-17 -2.521908539779391e-13 PASS
spack_foss-2022a_ppc 1.113556927888042e-16 5.202119622007418e-17 5.202119622007417e-13 PASS
spack_intel-2022a_serial_omp 5.481873625596164e-17 -4.515760312768363e-18 -4.515760312768363e-14 PASS
spack_foss-2022a_cuda_serial 3.928640029533699e-18 -5.540585653919630e-17 -5.540585653919630e-13 PASS