Match comparison for Fy (O) (t=200 au) (match type 17048)

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

General information

Reference Precision Mean Standard deviation Midpoint Half width Status
-1.115290118012000e-16 1.000000000000000e-04 5.002070203088895e-17 8.144537162907725e-17 2.328189544981714e-17 1.070381194769387e-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: -0.0000000000000001115290118012, precision: 0.0001
Run Value Difference Relative difference Status
spack_foss-2022a_serial_opt 1.303200149267558e-16 2.418490267279558e-16 2.418490267279558e-12 PASS
spack_foss-2022a_serial 1.303200149267558e-16 2.418490267279558e-16 2.418490267279558e-12 PASS
spack_foss-2022a_ppc 6.834954152972877e-17 1.798785533309288e-16 1.798785533309288e-12 PASS
spack_intel-2022a_serial_omp 4.870162798325865e-18 1.163991745995259e-16 1.163991745995259e-12 PASS
spack_foss-2022a_cuda_serial -8.375622402712152e-17 2.777278777407849e-17 2.777278777407849e-13 PASS