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<p>I don't think you can use libfftw3_threads.a.</p>
<p><br>
</p>
<p>For libfftw3_mpi.a, you need to get FFTW 3.3.10 at [1] and build
it. During building it, the --enable-mpi flag [2] must be used
during the configure step for being able to get libfftw3_mpi.a.</p>
<p><br>
</p>
<p>I'm not sure, but it might also be possible to get libfftw3_mpi.a
by installing an operating system package as an alternative
solution. However, it seems like you would need to choose the
correct package based on the mpi version that your are using. For
Intel MPI, it might be the fftw334-gcc-impi-devel package [3] that
is needed. For OpenMPI, it might be the fftw-openmpi-devel
package [4] that is needed.</p>
<p><br>
</p>
<p>However, as you know from [5], the mpi is not needed on a single
computer and becomes useful if you are installing on a HPC (high
performance computing) cluster. Since clusters are unique and
complex, typically a user does not install FFTW on their own.
They usually have to talk to the cluster administrator that was
hired with specialized training who can setup the fftw to work
with the mpi flavor installed on the cluster server as well as
have it play nicely with the queue system (such as slurm [6])
installed. The queue system also needs job scripts [7] for
running the WIEN2k calculations. The cluster administrator or
help desk should have instructions on how to access the needed
fftw version (which can be loading of a particular module; for
example, like the "module load" that should be seen at [8]).</p>
<p><br>
</p>
<p>[1] <a class="moz-txt-link-freetext"
href="https://www.fftw.org/download.html">https://www.fftw.org/download.html</a></p>
<p>[2]
<a class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20507.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20507.html</a><br>
</p>
<p>[3]
<a class="moz-txt-link-freetext"
href="https://rhel.pkgs.org/7/springdale-computational-x86_64/fftw334-gcc-impi-devel-3.3.4-5.sdl7.x86_64.rpm.html">https://rhel.pkgs.org/7/springdale-computational-x86_64/fftw334-gcc-impi-devel-3.3.4-5.sdl7.x86_64.rpm.html</a><br>
</p>
<p>[4]
<a class="moz-txt-link-freetext"
href="https://rhel.pkgs.org/8/okey-x86_64/fftw-openmpi-devel-3.3.5-11.el8.x86_64.rpm.html">https://rhel.pkgs.org/8/okey-x86_64/fftw-openmpi-devel-3.3.5-11.el8.x86_64.rpm.html</a></p>
<p>[5]
<a class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22427.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22427.html</a></p>
<p>[6] <a class="moz-txt-link-freetext"
href="https://en.wikipedia.org/wiki/Slurm_Workload_Manager">https://en.wikipedia.org/wiki/Slurm_Workload_Manager</a></p>
<p>[7] <a class="moz-txt-link-freetext"
href="http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html</a></p>
<p>[8] <a class="moz-txt-link-freetext"
href="https://wiki.cse.ucdavis.edu/support/hpc/software/wien2k">https://wiki.cse.ucdavis.edu/support/hpc/software/wien2k</a><br>
</p>
<p><br>
</p>
<p>Kind Regards,</p>
<p>Gavin</p>
<p> WIEN2k user</p>
<p><br>
</p>
<p></p>
<div class="moz-cite-prefix">On 6/4/2023 7:31 AM, Ilias Miroslav,
doc. RNDr., PhD. wrote:<br>
</div>
<blockquote type="cite"
cite="mid:AM0PR0702MB35554F0C3F4F513E6AD94BA6F74CA@AM0PR0702MB3555.eurprd07.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<style type="text/css" style="display:none;">P {margin-top:0;margin-bottom:0;}</style>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Hello,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
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ContentPasted0">
ad: <a
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18799.html"
id="LPlnk389764" moz-do-not-send="true"
class="moz-txt-link-freetext">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18799.html</a><br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
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I have CentOS 7, but the elpa rpm packages do not contain the
libfftw3_mpi.a file, only /usr/lib64/libfftw3_threads.a<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0 ContentPasted1">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0 ContentPasted1 ContentPasted3 ContentPasted4">
Can the libfftw3_threads.a file be instead of libfftw3_mpi.a
?</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0 ContentPasted1 ContentPasted3 ContentPasted4">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0 ContentPasted1 ContentPasted3 ContentPasted4">
Miro<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0 ContentPasted1">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
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<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
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PS: List of all fftw library files:<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof
ContentPasted0 ContentPasted1 ContentPasted2">
ls /usr/lib64/libfftw*
<div class="ContentPasted2">/usr/lib64/libfftw.a
/usr/lib64/libfftw3_omp.so.3.3.2*
/usr/lib64/libfftw3f_omp.so.3@
/usr/lib64/libfftw3l_omp.so@</div>
<div class="ContentPasted2">/usr/lib64/libfftw.so@
/usr/lib64/libfftw3_threads.a
/usr/lib64/libfftw3f_omp.so.3.3.2*
/usr/lib64/libfftw3l_omp.so.3@</div>
<div class="ContentPasted2">/usr/lib64/libfftw.so.2@
/usr/lib64/libfftw3_threads.so@
/usr/lib64/libfftw3f_threads.a
/usr/lib64/libfftw3l_omp.so.3.3.2*</div>
<div class="ContentPasted2">/usr/lib64/libfftw.so.2.0.7*
/usr/lib64/libfftw3_threads.so.3@
/usr/lib64/libfftw3f_threads.so@
/usr/lib64/libfftw3l_threads.a</div>
<div class="ContentPasted2">/usr/lib64/libfftw3.a
/usr/lib64/libfftw3_threads.so.3.3.2*
/usr/lib64/libfftw3f_threads.so.3@
/usr/lib64/libfftw3l_threads.so@</div>
<div class="ContentPasted2">/usr/lib64/libfftw3.so@
/usr/lib64/libfftw3f.a
/usr/lib64/libfftw3f_threads.so.3.3.2*
/usr/lib64/libfftw3l_threads.so.3@</div>
<div class="ContentPasted2">/usr/lib64/libfftw3.so.3@
/usr/lib64/libfftw3f.so@
/usr/lib64/libfftw3l.a
/usr/lib64/libfftw3l_threads.so.3.3.2*</div>
<div class="ContentPasted2">/usr/lib64/libfftw3.so.3.3.2*
/usr/lib64/libfftw3f.so.3@
/usr/lib64/libfftw3l.so@
/usr/lib64/libfftw_threads.a</div>
<div class="ContentPasted2">/usr/lib64/libfftw3_omp.a
/usr/lib64/libfftw3f.so.3.3.2*
/usr/lib64/libfftw3l.so.3@
/usr/lib64/libfftw_threads.so@</div>
<div class="ContentPasted2">/usr/lib64/libfftw3_omp.so@
/usr/lib64/libfftw3f_omp.a
/usr/lib64/libfftw3l.so.3.3.2*
/usr/lib64/libfftw_threads.so.2@</div>
<div class="ContentPasted2">/usr/lib64/libfftw3_omp.so.3@
/usr/lib64/libfftw3f_omp.so@
/usr/lib64/libfftw3l_omp.a
/usr/lib64/libfftw_threads.so.2.0.7*</div>
<br>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
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