[Wien] Installation with MPI and GNU compilers

[Rui Costa]

Dear wien2k users,

I'm trying to install wien2k_17.1 with mpi, fftw and elpa using the GNU
compilers. I must say that I'm not an expert in linking and compiling the
packages, so probably some things will be wrong.

I'm using Ubuntu 16.04 LTS and have installed:
- BLAS: OpenBlas-0.2.20 which is in /opt/OpenBLAS and the libblas3 (shared
version) and libblas-dev (static version) of netlib using synaptic package
manager which is in /usr/lib;
- LAPACK: liblapack3 (shared version) and libpalack-dev (static version) of
netlib using synaptic package manager which is in /usr/lib;
- BLACS: libblacs-mpi-dev and libblacs-openmpi1 of netlib using synaptic
package manager which is in /usr/lib
- ScaLAPACK: libscalapack-mpi-dev where I don't find the shared or static
libraries, i.e., the libscalapack-mpi-dev.a or libscalapack-mpi-dev.so files
, and libscalapack-openmpi1 using synaptic package manager which is in
/usr/lib;
- MPI: mpich-3.2.1 and it is installed in /usr/local/bin, /usr/local/lib
and /usr/local/include and since I installed the openmpi version of BLACS
and ScaLAPACK, I also have Openmpi and the binary files are at /usr/bin;
- FFTW: fftw-3.3.7 and I installed this one from source files with the
option ./configure --enable-mpi, and installed it in /usr/local/lib/ and
/usr/lib/x86_64-linux-gnu;
- ELPA: libelpa-dev and libelpa3 and installed these using the synaptic
manager again.


Questions:
1) I'm concerned that having two MPI implementations and two BLAS libraries
might cause things to be compiled incorrectly. My idea was to install
wien2k with MPICH since it seems to be the recommended one because there is
almost no reference to OpenMPI, but on the other hand, the ScaLAPACK and
BLACS libraries that I have use OpenMPI and I have tried installing these
packages from source with MPICH but don't know how. Do you have any
recommendation on which libraries and MPI to use?

2) In section 11.1.1 of the userguide it says:

"in case you do not have icc installed, but use GNU-C (gcc) you must:
– edit makefile, and remove -D_GNU from the line “ CC=gcc -D GNU” (to
remove additional from the object names)
– make libintel64 compiler=gnu"

which makefile is this? None of the Makefiles in SRC_lapw0, 1 and 2 have
that -D_GNU flag. It also says to add, in my case,  -DFFTW3 to FOPT and
-lfftw3xf and -lfftw3xf_gnu to R_LIBS in the Makefiles of lapw0 and lapw2,
but I don't have any library named liblfftw3xf or libfftw3xf_gnu, are these
supposed to be libfftw3 or libfftw3_mpi that I do have?

3) In the configuration of the parallel options I gave the locations of the
directories, I had to edit the variables ELPA_OPT and ELPA_LIBS in the
Makefile of SRC_lapw1 because they were not pointing to the correct
directories, but in the RP_LIBS it warns that since I'm using gfortran, I
might need additional libraries (-lredist -ltools -lfblacs -lblacs -lmpi),
but I don't have the first three libraries and have tried searching them
but I can't find them. What libraries are these? Do they have different
names?


I'm sorry for the long post.

Best regards,
Rui Costa.
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