Skip to content

Relax periodic_systems/15-bandstructure.test tolerances

Meisam Tabriz requested to merge meisam.tabriz-develop-patch-29616 into develop

Description

The tolerance for the periodic_systems/15-bandstructure.test seems to be too tight.

Failed tests

-----------------------------------------
Match  w90.amn 4-7 kpt64 :

   Calculated value : 0.482435
   Reference value  : 0.482489
   Difference       : 5.39999999999985e-05
   Deviation [%]    : 0.0111919649981654
   Tolerance        : 4.29e-05
   Tolerance [%]    : 0.00889139441520947

  w90.amn 4-7 kpt64                     :	 [  FAIL  ] 
-----------------------------------------
Match  w90.amn 4-8 kpt64 :

   Calculated value : 0.482473
   Reference value  : 0.482418
   Difference       : 5.49999999999717e-05
   Deviation [%]    : 0.0114009012930636
   Tolerance        : 4.29e-05
   Tolerance [%]    : 0.00889270300859421

  w90.amn 4-8 kpt64                     :	 [  FAIL  ] 
-----------------------------------------

Test environment

  • CPU: Intel® Xeon® Platinum 8360Y
  • GPU: NVIDIA A100-SXM4-40GB
  • Libraries: gcc/10 gsl/2.4 libxc/5.1.2 cgal/5.2 impi/2021.2 hdf5-serial/1.8.21 metis/5.1 boost/1.74 mkl/2021.2 netcdf-serial/4.4.1 parmetis/4.0 cuda/11.2
  • Configuration options : maxdim3 openmp mpi cuda sse2 avx libxc5
  • Optional libraries : cgal metis mpi2 netcdf parmetis scalapack
  • Architecture : x86_64
  • C compiler : mpicc (gcc)
  • C compiler flags : -O3 -march=native -g
  • C++ compiler : mpicxx (g++)
  • C++ compiler flags : -O3 -march=native -g -std=c++14
  • Fortran compiler : mpif90 (gfortran) (GCC version 10.2.0)
  • Fortran compiler flags : -O3 -march=native -g -Wall -Wno-maybe-uninitialized -Wno-unused-dummy-argument -Wno-c-binding-type -fallow-argument-mismatch -fallow-invalid-boz

Merge request reports