OpenMolcas-21.06-intel-2021a test jobs fail

[sassy-crick]

I am running the test jobs for OpenMolcas-21.06-intel-2021a and a number of them are failing with, for example for standard__034.out:

hecking results:

            Label                     Value              Reference         Error   Tolerance
--------------------------------------------------------------------------------------------
E_RASSCF[0]                         -114.4195329216       -114.419532952 3.044e-08 1.000e-08 Failed
E_RASSCF[1]                         -114.1878979527      -114.1878979219 3.082e-08 1.000e-08 Failed
MLTPL__1[2]                          2.146552668055       2.146527136025 2.553e-05 1.000e-05 Failed
MLTPL__2[0]                         -2.733886957086      -2.733917364958 3.041e-05 1.000e-05 Failed
MLTPL__2[3]                          1.311571085588       1.311512139689 5.895e-05 1.000e-05 Failed
MLTPL__2[5]                          1.422315871499       1.422405225269 8.935e-05 1.000e-05 Failed
MLTPL__1[2]                          2.003257221002       2.003243030669 1.419e-05 1.000e-05 Failed
MLTPL__2[0]                         -3.544623829071      -3.544627733664 3.905e-06 1.000e-05 
MLTPL__2[3]                         -5.078312554088      -5.078380111763 6.756e-05 1.000e-05 Failed
MLTPL__2[5]                          8.622936383158       8.623007845428 7.146e-05 1.000e-05 Failed
--------------------------------------------------------------------------------------------

Newer versions are also have issues with the Intel compiler but not with the foss toolchain of the same version. Due to the ongoing issue with OpenBLAS and 64bit integer support (see PR #15748 and PR #2753 I am using the same BLAS lib in both builds, i.e. imkl/2021.4.0 .
For me that looks like the used Intel compiler is optimizing too aggressive and thus puts speed over accuracy. I would suggest to switch to the foss toolchain.
That said: I only could test it on Intel i7-1185G7 and AMD EPYC 7742 so if anybody wants to confirm that on other CPUs it might be a good idea.
The additional line for the test jobs in the EasyConfig file is:
sanity_check_commands = ['cd %(builddir)s/easybuild_obj; ./pymolcas verify']
Please note: as far as I can tell the cd command is required.

I have created a PR #16249 for the latest version of OpenMolcas (22.06) using the foss toolchain and here there required tests are ok.

[migueldiascosta]

@sassy-crick did you try adding the lowopt or noopt toolchain option to the intel easyconfig?

[boegel]

You should also try with enabling the strict toolchain option to improve precision (see also https://docs.easybuild.io/en/latest/version-specific/toolchain_opts.html#available-options-for-intel-toolchain + https://github.com/easybuilders/easybuild-framework/blob/329a95ca269eba4299f94b0a1fda49e09abeda82/easybuild/toolchains/compiler/inteliccifort.py#L57)