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

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

General information

Reference Precision Mean Standard deviation Midpoint Half width Status
5.219451523246000e-17 1.000000000000000e-04 -9.768748031412328e-17 9.858293842235741e-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
spack_foss-2022a_serial_opt -1.644354260976919e-16 -2.166299413301519e-16 -2.166299413301519e-12 PASS
spack_foss-2022a_serial -1.644354260976919e-16 -2.166299413301519e-16 -2.166299413301519e-12 PASS
spack_foss-2022a_ppc -1.797052343185330e-16 -2.318997495509930e-16 -2.318997495509929e-12 PASS
spack_intel-2022a_serial_omp -5.968889905428751e-17 -1.118834142867475e-16 -1.118834142867475e-12 PASS
spack_foss-2022a_cuda_serial 7.982758399758781e-17 2.763306876512781e-17 2.763306876512781e-13 PASS