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Relax real_time/01-propagators.test tolerances

Meisam Tabriz requested to merge meisam.tabriz-develop-patch-08894 into develop

Description

The tolerance for the real_time/01-propagators.test seems to be too tight.

Failed test

real_time/01-propagators.02-expmid.inp
-----------------------------------------
Match   Forces [step  1]   :

   Calculated value : 8.598284572892e-02
   Reference value  : 0.085982840216105
   Difference       : 5.51281499616696e-09
   Deviation [%]    : 6.41152930318576e-06
   Tolerance        : 5.3e-09
   Tolerance [%]    : 6.1640206193227e-06

   Forces [step  1]                     :        [  FAIL  ]
-----------------------------------------


real_time/01-propagators.03-etrs_taylor.inp
-----------------------------------------
Match  Forces [step  0]   :

   Calculated value : 8.598284572892e-02
   Reference value  : 0.085982840216105
   Difference       : 5.51281499616696e-09
   Deviation [%]    : 6.41152930318576e-06
   Tolerance        : 5.3e-09
   Tolerance [%]    : 6.1640206193227e-06

  Forces [step  0]                      :        [  FAIL  ]
-----------------------------------------


real_time/01-propagators.04-etrs_lanczos.inp
-----------------------------------------
Match  Forces [step  0]   :

   Calculated value : 8.598284572892e-02
   Reference value  : 0.085982840216105
   Difference       : 5.51281499616696e-09
   Deviation [%]    : 6.41152930318576e-06
   Tolerance        : 5.3e-09
   Tolerance [%]    : 6.1640206193227e-06

  Forces [step  0]                      :        [  FAIL  ]
-----------------------------------------


real_time/01-propagators.05-etrs_chebyshev.inp
-----------------------------------------
Match  Forces [step  0]   :

   Calculated value : 8.598284572892e-02
   Reference value  : 0.085982840216105
   Difference       : 5.51281499616696e-09
   Deviation [%]    : 6.41152930318576e-06
   Tolerance        : 5.3e-09
   Tolerance [%]    : 6.1640206193227e-06

  Forces [step  0]                      :        [  FAIL  ]
-----------------------------------------


real_time/01-propagators.06-aetrs.inp
-----------------------------------------
Match  Forces [step  0]   :

   Calculated value : 8.598284572892e-02
   Reference value  : 0.085982840216105
   Difference       : 5.51281499616696e-09
   Deviation [%]    : 6.41152930318576e-06
   Tolerance        : 5.3e-09
   Tolerance [%]    : 6.1640206193227e-06

  Forces [step  0]                      :        [  FAIL  ]
-----------------------------------------


real_time/01-propagators.08-cn.inp
-----------------------------------------
Match  Forces [step  0]   :

   Calculated value : 8.598284572892e-02
   Reference value  : 0.085982840216105
   Difference       : 5.51281499616696e-09
   Deviation [%]    : 6.41152930318576e-06
   Tolerance        : 5.3e-09
   Tolerance [%]    : 6.1640206193227e-06

  Forces [step  0]                      :        [  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

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