Match comparison for Fy (H) (t=200 au) (match type 17051)

Commits > Commit bb161c2d0107cec853e686df3a469ebc444968d7 > Input 10-dftbplus_verlet.01-water.inp

General information

Reference Precision Mean Standard deviation Midpoint Half width Status
5.219451523246000e-17 1.000000000000000e-04 -1.226482889434879e-16 7.343911508432662e-17 -4.993882516047257e-17 1.297664091580604e-16 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: 0.00000000000000005219451523246, precision: 0.0001
Run Value Difference Relative difference Status
foss_cmake: [foss2022a-serial, foss-full] -1.644354260976919e-16 -2.166299413301519e-16 -2.166299413301519e-12 PASS
foss_autotools: [foss2022a-serial] -1.644354260976919e-16 -2.166299413301519e-16 -2.166299413301519e-12 PASS
foss_opt_autotools: [foss2023a-serial] -1.644354260976919e-16 -2.166299413301519e-16 -2.166299413301519e-12 PASS
foss_autotools: [foss2023b-serial] -1.644354260976919e-16 -2.166299413301519e-16 -2.166299413301519e-12 PASS
intel_autotools: [intel2023a-serial] -5.968889905428751e-17 -1.118834142867475e-16 -1.118834142867475e-12 PASS
foss_autotools: [foss2023a-serial] -1.644354260976919e-16 -2.166299413301519e-16 -2.166299413301519e-12 PASS
foss_omp_autotools: [foss2023a-serial] -1.644354260976919e-16 -2.166299413301519e-16 -2.166299413301519e-12 PASS
foss_cmake: [foss2022a-mpi, foss-full-mpi] -1.644354260976919e-16 -2.166299413301519e-16 -2.166299413301519e-12 PASS
foss_cmake: [foss2023a-mpi, foss-full-mpi] -1.644354260976919e-16 -2.166299413301519e-16 -2.166299413301519e-12 PASS
intel_omp_autotools: [intel2023a-serial] -5.968889905428751e-17 -1.118834142867475e-16 -1.118834142867475e-12 PASS
intel_omp_autotools: [intel2022a-serial] -5.968889905428751e-17 -1.118834142867475e-16 -1.118834142867475e-12 PASS
foss_ppc_autotools: [foss2022a-serial] -1.797052343185330e-16 -2.318997495509930e-16 -2.318997495509929e-12 PASS
foss_cuda_autotools: [foss2022a-cuda-mpi] 7.982758399758781e-17 2.763306876512781e-17 2.763306876512781e-13 PASS