Dear,

After the nice FLEUR workshop last week, I compiled the fleur_MPI in the HPC, and "ctest -I 1,35" passed successfully.

These are the modules loaded:
1) intel/18.2 3) netcdf/4.6.1 5) gcc/7.3.0 7) python/3.7.6-nointel 8) fftw/3.3.8
2) intelmpi/18.2 4) hdf5/1.10.2-intelmpi 6) cmake/3.11.2

I have successfully done the non-collinear SCF calculations including SOC with "Number of MPI-tasks: 36". However, if I run the Force theorem calculations in parallel, after the first step SCF, the code stops and produce the following error message:

elementName Forcetheorem_Loop
attributeNames calculationTypeNo
attributeValues MAE 1
elementList
ERROR: xml hierarchy too deep!

On the other hand, if I run with a single core, no problems... It seems like the force theorem part does not support the MPI parallelization.

Thank you in advance for your suggestions and comments.
Best regards,
Dongzhe Li

Thank you for fixing the problem quickly.

Now I have another issue, it does not compile with hdf5.
I loaded the "hdf5/1.10.2-intelmpi" module, then "FC=mpif90 CC=mpicc ./configure.sh -hdf5 true"

I get the following error message:

HDF5 Library found:FALSE
CMake Warning at cmake/tests/test_HDF5.cmake:66 (message):
You asked for HDF5 but cmake couldn't find it. We will try to download and
compile HDF5 along with FLEUR
Call Stack (most recent call first):
cmake/CompilerConfig.txt:15 (include)
CMakeLists.txt:18 (include)


-- Found Git: /usr/bin/git (found version "1.8.3.1")
CMake Error at cmake/tests/test_HDF5.cmake:72 (message):
HDF5 source could not be downloaded.

We tried: 'git submodule init external/hdf5-git && git submodule update'
and resulted in error
Call Stack (most recent call first):
cmake/CompilerConfig.txt:15 (include)
CMakeLists.txt:18 (include)

Any hints to get rid of it? Many thanks.
Best regards,