<html><head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body>
<p>Hello Sean <br>
</p>
<p>I checked on galileo-100 on CINECA. Scalapack with intelmpi works
fine. except for the -DCMAME_BULID_TYPE spec, that I overlooked, I
used cmake with your same options. <br>
</p>
<p>both cmake and autoconf build systems are fully supported and
functional, so use the one that suits you better without worries.
<br>
</p>
<p>I have maybe used a slightly newer version of the tool chain
(2021.5)</p>
<p>may I ask how many nodes and ranks have you used ? <br>
</p>
<p>regards <br>
</p>
<p>Pietro <br>
</p>
<div class="moz-cite-prefix">On 03/05/23 18:14, Anderson, Sean
wrote:<br>
</div>
<blockquote type="cite" cite="mid:CAOYXvLesNyaRZe+Fk=x__io_XFABUPLvSLQD3i6iq27uGM5-fg@mail.gmail.com">
<div dir="ltr">
<div>Hi QE Users,<br>
<br>
I have been having a lot of trouble with QE 7.2 using IMPI and
MKL SCALAPACK from the oneAPI (2021.2). This is a toolchain
that I have used many times before for other codes (ABINIT,
VASP, etc.) with no issues, so I am confident that the
toolchain is working and good.<br>
<br>
An example build process is as follows:<br>
<br>
<span style="font-family:monospace">module load
compilers/gcc/10.2.0<br>
source /opt/intel/oneapi/setvars.sh<br>
<br>
cd qe-7.2 && mkdir -p build && cd build<br>
<br>
cmake -DCMAKE_BUILD_TYPE=RelWithDebInfo \<br>
-DCMAKE_C_COMPILER=mpiicc \<br>
-DCMAKE_Fortran_COMPILER=mpiifort \<br>
-DQE_ENABLE_MPI=on \<br>
-DQE_ENABLE_SCALAPACK=on \<br>
-DENABLE_SCALAPACK_MPI=on \<br>
..<br>
<br>
make -j8 all</span><br>
<br>
This procedure will generate the expected binaries that pass
all of the "system--pw" and "system--cp" tests. That said, all
production calculations hang at the Davidson diagonalization
step. This does NOT occur if I disable SCALAPACK, so it would
seem that the problem stems from there. I have confirmed that
the generated linker lines are correct, that everything is
linked after building, and that all dependencies are present
at run-time.<br>
<br>
Switching over to OMPI (4.1.1) + MKL SCALPACK works fine and
does not hang at the aforementioned diagonalization.<br>
<br>
Two questions:<br>
<br>
1. Is CMake the preferred method for building? I have had far
more success with CMake over the traditional 'make/make.inc'.<br>
2. Has anyone else encountered similar issues with the
aforementioned oneAPI toolchain? Any help would be greatly
appreciated.<br>
<br>
Thanks!</div>
<div><br>
</div>
<div>
<div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr"><span style="font-family:monospace">------------------</span></div>
<div dir="ltr"><span style="font-family:monospace">Sean
Anderson, PhD<br>
</span></div>
<div><span style="font-family:monospace">The HPC Team</span></div>
<div dir="ltr"><span style="font-family:monospace">Information
Systems, WFU<br>
</span>
<div><span style="font-family:monospace"><a href="mailto:anderss@wfu.edu" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">anderss@wfu.edu</a><br>
</span></div>
<span style="font-family:monospace">c 336.486.9338; w
336.758.6462<br>
</span></div>
<div dir="ltr"><span style="font-family:monospace"><a href="https://calendar.app.google/iWacKvukvAUbXLSf9" target="_blank" moz-do-not-send="true">Book an
Appointment</a></span></div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
</body>
</html>