RelaxMTFeature test fails for local system
On my Lenovo laptop, I encounter a failing test when building with HDF (necessary for fully-fully-noco) and the normal gfortran-8 and gcc-8 compilers. When I try it with an MPI build (mpif90) it miraculously works (some other tests fail; but that is a local MPI problem only concerning me I reckon).
Input and output file:
uname -a yields:
Linux al212-ThinkPad-X240 4.15.0-96-generic #97 (closed)~16.04.1-Ubuntu SMP Wed Apr 1 03:03:31 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
I compiled via: ./fleur/configure.sh -hdf5 TRUE
FC=mpif90 ./fleur/configure.sh -l mpi -hdf5 TRUE
This is BUG because:
Doing MPI or not doing MPI should not influence the result of a calculation.
The problem only occurs if:
Compiled with HDF (via download+compile in configure) and NO MPI.
Console output and other logs
Ideas for fixes
I have no idea on where the problem lies or how to fix it, but it is evident from the logs, that the angles converge to completely different values in the serial case. I think I saw the first differences in the out after the first/second iteration.