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

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Input 10-dftbplus_verlet.01-water.inp

General information

Reference Precision Mean Standard deviation Midpoint Half width Status
-1.115290118012000e-16 1.000000000000000e-04 7.595365919873963e-17 7.153877982900933e-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 1.303200149267558e-16 2.418490267279558e-16 2.418490267279558e-12 PASS
spack_foss-2023a_serial 1.303200149267558e-16 2.418490267279558e-16 2.418490267279558e-12 PASS
cmake_foss_2022a_full_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
cmake_foss_2022a_full_mpi 1.303200149267558e-16 2.418490267279558e-16 2.418490267279558e-12 PASS
spack_foss-2022a_cuda_serial -8.375622402712152e-17 2.777278777407849e-17 2.777278777407849e-13 PASS
spack_foss-2023a_serial_opt 1.303200149267558e-16 2.418490267279558e-16 2.418490267279558e-12 PASS
spack_foss-2023b_serial 1.303200149267558e-16 2.418490267279558e-16 2.418490267279558e-12 PASS
spack_foss-2023a_serial_omp 1.303200149267558e-16 2.418490267279558e-16 2.418490267279558e-12 PASS
spack_intel-2023a_serial 4.870162798325865e-18 1.163991745995259e-16 1.163991745995259e-12 PASS
spack_intel-2022a_serial_omp 4.870162798325865e-18 1.163991745995259e-16 1.163991745995259e-12 PASS
spack_intel-2023a_serial_omp 4.870162798325865e-18 1.163991745995259e-16 1.163991745995259e-12 PASS