<div dir="auto"><div>I think you are overstating this, particularly editing Makefiles. Certainly the default configurations won't work if you mix versions,. You will have to enter them yourself in siteconfig, or edit WIEN2k_OPTIONS and apply them.</div><div dir="auto"><br></div><div dir="auto">My thinking. Intel OneAPI is free and reasonably robust. Therefore unless you are really familiar with the insides of compiling/linking etc, use it. KISS.<br><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Tue, Jun 6, 2023, 02:56 Pavel Ondračka <<a href="mailto:pavel.ondracka@email.cz">pavel.ondracka@email.cz</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Besides what Gavin mentioned, even if you get the correct fftw-openmpi<br>
(or elpa-mpi) package, Red Hat distros don't install mpi stuff by<br>
default into /usr/lib64. The reason is that more that one MPI runtime<br>
can be installed (like MPICH vs OpenMPI) and the mpi libraries are MPI-<br>
runtime specific. Thus the MPI libraries for the specific MPI runtime<br>
tend to be with some specific directories like /usr/lib64/openmpi/lib/<br>
and this path will only get added to the LD_LIBRARY_PATH if you load<br>
the corresponding MPI module.<br>
<br>
Additionally, the module files are also compiler and MPI specific so<br>
also reside in custom directories, like<br>
/usr/lib64/gfortran/modules/openmpi/<br>
Now the main issue is that this custom locations are just not possible<br>
to set up correctly with siteconfig, the script just doesn't give you<br>
that much freedom as this breaks some expectations is has. So manual<br>
editing of Makefiles is needed. In general one really needs to know<br>
what he is doing to link Wien2k against system libraries with Red Hat<br>
distros. So yeah, I've been there and I don't recommend it. In that<br>
regard the download source/configure/make/make install combo is usually<br>
simpler.<br>
<br>
This only concerns MPI though, if you can live with k-point + OpenMP<br>
parallelization only, than linking against system OpenBLAS and FFTW is<br>
quite simple.<br>
<br>
Best regards<br>
Pavel<br>
<br>
On Sun, 2023-06-04 at 13:31 +0000, Ilias Miroslav, doc. RNDr., PhD.<br>
wrote:<br>
> Hello,<br>
> <br>
> ad:<br>
> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18799.html" rel="noreferrer noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18799.html</a><br>
> <br>
> I have CentOS 7, but the elpa rpm packages do not contain the<br>
> libfftw3_mpi.a file, only /usr/lib64/libfftw3_threads.a<br>
> <br>
> Can the libfftw3_threads.a file be instead of libfftw3_mpi.a ?<br>
> <br>
> Miro<br>
> <br>
> <br>
> PS: List of all fftw library files:<br>
> ls /usr/lib64/libfftw* <br>
> /usr/lib64/libfftw.a /usr/lib64/libfftw3_omp.so.3.3.2* <br>
> /usr/lib64/libfftw3f_omp.so.3@ /usr/lib64/libfftw3l_omp.so@<br>
> /usr/lib64/libfftw.so@ /usr/lib64/libfftw3_threads.a <br>
> /usr/lib64/libfftw3f_omp.so.3.3.2* <br>
> /usr/lib64/libfftw3l_omp.so.3@<br>
> /usr/lib64/libfftw.so.2@ /usr/lib64/libfftw3_threads.so@ <br>
> /usr/lib64/libfftw3f_threads.a <br>
> /usr/lib64/libfftw3l_omp.so.3.3.2*<br>
> /usr/lib64/libfftw.so.2.0.7* /usr/lib64/libfftw3_threads.so.3@ <br>
> /usr/lib64/libfftw3f_threads.so@ <br>
> /usr/lib64/libfftw3l_threads.a<br>
> /usr/lib64/libfftw3.a /usr/lib64/libfftw3_threads.so.3.3.2*<br>
> /usr/lib64/libfftw3f_threads.so.3@ <br>
> /usr/lib64/libfftw3l_threads.so@<br>
> /usr/lib64/libfftw3.so@ /usr/lib64/libfftw3f.a <br>
> /usr/lib64/libfftw3f_threads.so.3.3.2*<br>
> /usr/lib64/libfftw3l_threads.so.3@<br>
> /usr/lib64/libfftw3.so.3@ /usr/lib64/libfftw3f.so@ <br>
> /usr/lib64/libfftw3l.a <br>
> /usr/lib64/libfftw3l_threads.so.3.3.2*<br>
> /usr/lib64/libfftw3.so.3.3.2* /usr/lib64/libfftw3f.so.3@ <br>
> /usr/lib64/libfftw3l.so@ <br>
> /usr/lib64/libfftw_threads.a<br>
> /usr/lib64/libfftw3_omp.a /usr/lib64/libfftw3f.so.3.3.2* <br>
> /usr/lib64/libfftw3l.so.3@ /usr/lib64/libfftw_threads.so@<br>
> /usr/lib64/libfftw3_omp.so@ /usr/lib64/libfftw3f_omp.a <br>
> /usr/lib64/libfftw3l.so.3.3.2* <br>
> /usr/lib64/libfftw_threads.so.2@<br>
> /usr/lib64/libfftw3_omp.so.3@ /usr/lib64/libfftw3f_omp.so@ <br>
> /usr/lib64/libfftw3l_omp.a <br>
> /usr/lib64/libfftw_threads.so.2.0.7*<br>
> <br>
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</blockquote></div></div></div>