marvel-nccr / ansible-role-fleur Goto Github PK

Strangely enough, the tests on travis with Ubuntu 18.04 run just fine:
https://travis-ci.org/marvel-nccr/ansible-role-fleur/builds/437125134#L496

Looks like there is some interference with packages installed by other roles?

When enabling MPI, some (but not all) tests of the MPI executable fail:

• see travis
• see extracted test log
• see output of failed test 48

    The following tests FAILED:
             28 - FLEUR_MPI:CuBulk (Failed)
             29 - FLEUR_MPI:CuBulkXML (Failed)
             32 - FLEUR_MPI:Fe-Atom (Failed)
             37 - FLEUR_MPI:Fe_bct (Failed)
             38 - FLEUR_MPI:Fe_bctXML (Failed)
             39 - FLEUR_MPI:PTO (Failed)
             40 - FLEUR_MPI:PTOXML (Failed)
             43 - FLEUR_MPI:PTO-SOC (Failed)
             46 - FLEUR_MPI:Fe_bct_SOCXML (Failed)
             48 - FLEUR_MPI:SiFilmSlicePlotXML (Failed)

@broeder-j We're including a couple of pseudopotentials for Quantum Espresso in Quantum Mobile (since they don't ship with the code).
How is it for fleur, are a set of standard PPs already included?
If not, can you point me to a zip that I should download?

Consider installing FLEUR from its git release branch.
https://iffgit.fz-juelich.de/fleur/fleur/-/tree/release

Because for the release branch there is support and bugfixes.
For the tarball on the website which is currently used, for some reason this is not updated.

In #12 the CI failed for both 16.04 and 20.04. We no longer really support 16.04, so thats fine, for 20.04 the issue was:

    TASK [marvel-nccr.fleur : Make fleur executables] ******************************
    Thursday 25 March 2021  06:47:07 +0000 (0:00:00.041)       0:00:07.520 ********
fatal: [instance]: FAILED! => changed=false
  msg: 'Unable to change directory before execution: [Errno 2] No such file or directory: b''/tmp/fleur/build'''

As discussed at the bottom of this comment, fleur crashes with the common workflows when run in parallel.

Is this a bug, or it's expected and is just an issue of how things are distributed in parallel? How can we fix it? @broeder-j @Tseplyaev

this role uses gfortran-6 because the prior ubuntu version did not have newer gfortran compilers in there default repos.
Use gfortran-7, 8 or 9, as long it is in all ubuntu versions this role is to be build on.

@ltalirz: You do not have to do this now, for this release. For the next ones we might text something and contribute here.

We currently install these packages:

Looking at the configure output on travis, we should

• make sure OpenMPI is used to build a parallel version of fleur
• make sure libfftw3 is necessary (it seems fleur only cares about MKL fft (?))
• check whether compilation works with default gcc-7/gfortran-7 compilers

With the MaXR4 release, the ansible scripts are broken -
I already noticed that the executable is now called fleur_MPI (easy to fix), but I also notice that CMAKE_INSTALL_PREFIX=/usr/local make install no longer installs the fleur binaries at the right place.

@broeder-j Do you have any idea how to fix this?

Consider installing openBLAS instead of the default default-Netlib-BLAS and link it to Fleur.
The default-Netlib-BLAS considerably slows down Fleur.