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<p>Good morning,<br>
<br>
Firstly, I want to thank you again for the detailed email
outlining the installation process. I'm writing to share some
experiences I had during the installation and to seek your opinion
and clarification on some doubts I have.<br>
<br>
During the hpc_sdk installation, everything went smoothly. It was
installed in the directory /usr/local/Linux_x86_64/; within this,
there are two folders: 23.3 and 2023, the latter of which seems to
contain shortcuts to the folders in 23.3.<br>
<br>
The installation of the essentials for QE also went well. I
installed gfortran, libopenmpi-dev, openmpi-bin, make, cmake, git,
and libfftw3-dev. I followed the advice from chatgpt for this
part.<br>
<br>
For the installation of cuda-openmpi, I downloaded it from the
official website and installed it following your instructions.
There seems to have been no issues. When I input 'mpirun
--version', it shows that it is using the correct version, 4.1.5.<br>
<br>
Lastly, the QE installation appears to have gone smoothly with no
errors. I did see a message during the configuration process that
it did not recognize the 'with-cuda-prefix', but it still compiled
properly.<br>
<br>
I have run an experiment using the command: 'mpirun -np 2 pw.x
<dmmp.in> dmmp.out'. It seems that it is only utilizing the
cores of the processor. When I run 'nvidia-smi', it shows that it
is using 0%.<br>
<br>
One thing that caught my attention during the installation is that
for installing QE, I used the following command: './configure
--enable-openmp --with-cuda-mpi=yes
--with-cuda-prefix=/usr/local/2023/cuda --with-cuda-cc=50
--with-cuda-runtime=12.0'.<br>
<br>
I have two concerns here. The path specified in the prefix does
not match the path where CUDA is saved, which is
/usr/local/Linux_x86_64/2023/cuda, and I left the CC number as 50.<br>
<br>
The issue is that I am not sure if it's running on the GPU. I
believe it may be running solely on the microprocessor, and I'm
unsure how to confirm this, and if it is the case, how to correct
it.<br>
<br>
I hope you can help me with these concerns and I want to thank you
again for your assistance.<br>
<br>
Best regards,</p>
<p>Miguel<br>
</p>
<div class="moz-cite-prefix">El 14/07/2023 a las 13:31, Robinson
Juma Musembi escribió:<br>
</div>
<blockquote type="cite"
cite="mid:CAA1Ymbs7Bi-VJCd7tqvSW4yU19FRqh=034sC7yh+t-3hgUVLtQ@mail.gmail.com">
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<div class="gmail_default"
style="font-family:georgia,serif">Let me share the steps
I followed in installing QE-GPU Quantum Espresso 7.2 on
a desktop with an NVidia GTX 970 and Pop_OS_Nvidia 22.04
Linux distro. The following method installs smoothly
without error, but pw.x there is not much difference in
terms of speed, maybe anyone with an idea why</div>
<div class="gmail_default">
<div class="gmail_default">
<div class="gmail_default"><font face="georgia, serif">step1</font></div>
<div class="gmail_default"><font face="georgia, serif">start
by installing the nvidia hpc_sdk software bundled
with cuda</font></div>
<div class="gmail_default"><font face="georgia, serif"> start
by downloading</font></div>
<div class="gmail_default"><font face="georgia, serif"> $
wget <a
href="https://urldefense.com/v3/__https://mailtrack.io/trace/link/22ded0f51fbca542495e3ea216c486b20f1dd97c?url=https*3A*2F*2Fdeveloper.download.nvidia.com*2Fhpc-sdk*2F23.3*2Fnvhpc_2023_233_Linux_x86_64_cuda_12.0.tar.gz&userId=2771463&signature=f13e33fbcab2dbed__;JSUlJSUl!!D9dNQwwGXtA!WPXlH4UjoRs30NmsctsilgR9etKjh_5JHQUI8gcA5LPIqWId6eaUMY0yrjjAjr9GMpwl1xU2yfgVpz87wzDmbQ$"
moz-do-not-send="true">https://developer.download.nvidia.com/hpc-sdk/23.3/nvhpc_2023_233_Linux_x86_64_cuda_12.0.tar.gz</a></font></div>
<div class="gmail_default"><font face="georgia, serif"> open
the tarball</font></div>
<div class="gmail_default"><font face="georgia, serif"> $
tar xpzf
nvhpc_2023_233_Linux_x86_64_cuda_12.0.tar.gz</font></div>
<div class="gmail_default"><font face="georgia, serif"> install</font></div>
<div class="gmail_default"><font face="georgia, serif"> $
sudo
nvhpc_2023_233_Linux_x86_64_cuda_12.0/install </font></div>
<div class="gmail_default"><font face="georgia, serif"> the
specify path to local as /usr/local</font></div>
<div class="gmail_default"><font face="georgia, serif"> export
all path given after the installation</font></div>
<div class="gmail_default"><font face="georgia, serif"> gedit
~/.bashrc</font></div>
<div class="gmail_default"><font face="georgia, serif"> source
~/.bashrc</font></div>
<div class="gmail_default"><font face="georgia, serif"><br>
</font></div>
<div class="gmail_default"><font face="georgia, serif">step
2</font></div>
<div class="gmail_default"><font face="georgia, serif"> install
quantum espresso-built essentials </font></div>
<div class="gmail_default"><font face="georgia, serif"><br>
</font></div>
<div class="gmail_default"><font face="georgia, serif">step
3</font></div>
<div class="gmail_default"><font face="georgia, serif"> install
cuda aware openmpi</font></div>
<div class="gmail_default"><font face="georgia, serif"> ./configure
--with-cuda=/usr/local/Linux_x86_64/2023/cuda/
--prefix=/usr/local/openmpi-4.1.5/</font></div>
<div class="gmail_default"><font face="georgia, serif">or</font></div>
<div class="gmail_default"><font face="georgia, serif">if
path is as follows</font></div>
<div class="gmail_default"><font face="georgia, serif">./configure
--with-cuda=/usr/local/cuda/
--prefix=/usr/local/openmpi-4.1.5/</font></div>
<div class="gmail_default"><font face="georgia, serif">then</font></div>
<div class="gmail_default"><font face="georgia, serif">
sudo make all install</font></div>
<div class="gmail_default"><font face="georgia, serif"> </font></div>
<div class="gmail_default"><font face="georgia, serif">step
4</font></div>
<div class="gmail_default"><font face="georgia, serif">
sudo apt install git ==this is required by
quantum espresso</font></div>
<div class="gmail_default"><font face="georgia, serif"> </font></div>
<div class="gmail_default"><font face="georgia, serif"> </font></div>
<div class="gmail_default"><font face="georgia, serif">step
5</font></div>
<div class="gmail_default"><font face="georgia, serif"> install
quantum espresso</font></div>
<div class="gmail_default"><font face="georgia, serif">tar
-xzvf quantum espresso tar.gz</font></div>
<div class="gmail_default"><font face="georgia, serif">then</font></div>
<div class="gmail_default"><font face="georgia, serif">quantum
espresso install with cuda libxc and hdf5</font></div>
<div class="gmail_default"><font face="georgia, serif">./configure
--enable-openmp --with-cuda-mpi=yes
--with-cuda-prefix=/usr/local/2023/cuda
--with-cuda-cc=50 --with-cuda-runtime=12.0 </font></div>
<div class="gmail_default"><font face="georgia, serif"> </font></div>
<div class="gmail_default"><font face="georgia, serif">Note
that </font><span
style="font-family:georgia,serif">--with-cuda-cc=50
is machine dependent, some machines cc=70, or 80
etc</span></div>
<div class="gmail_default"><font face="georgia, serif"><br>
</font></div>
<div class="gmail_default"><font face="georgia, serif">All
the following files should have been exported to
bashrc</font></div>
<div class="gmail_default"><font face="georgia, serif"><br>
</font></div>
<div class="gmail_default"><font face="georgia, serif">export
to bashrc</font></div>
<div class="gmail_default"><font face="georgia, serif">gedit
~/.bashrc</font></div>
<div class="gmail_default"><font face="georgia, serif">MANPATH=$MANPATH:/usr/local/Linux_x86_64/23.3/compilers/man;
export MANPATH</font></div>
<div class="gmail_default"><font face="georgia, serif">PATH=/usr/local/Linux_x86_64/23.3/compilers/bin:$PATH;
export PATH</font></div>
<div class="gmail_default"><font face="georgia, serif">export
PATH=/usr/local/Linux_x86_64/23.3/comm_libs/mpi/bin:$PATH</font></div>
<div class="gmail_default"><font face="georgia, serif">export
MANPATH=$MANPATH:/usr/local/Linux_x86_64/23.3/comm_libs/mpi/man</font></div>
<div class="gmail_default"><font face="georgia, serif">export
PATH=$PATH:/usr/local/openmpi-4.1.5/bin</font></div>
<div class="gmail_default"><font face="georgia, serif">export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/openmpi-4.1.5/lib</font></div>
<div class="gmail_default"><font face="georgia, serif">export
PATH=$PATH:/home/robinsonmusembi/DFT/qe-7.2/bin</font></div>
<div class="gmail_default"><font face="georgia, serif">source
~/.bashrc</font></div>
</div>
</div>
<div class="gmail_default"
style="font-family:georgia,serif"><br>
</div>
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<div style="font-size:12.8px">
<div style="font-size:small"><b>Robinson
J. Musembi</b><br>
</div>
<div style="font-size:small"><span
style="color:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px">Solid
State and Materials Research</span><span
style="font-size:12.8px"><br>
</span></div>
<div style="font-size:small"><span
style="font-size:12.8px">Department
of Physics, University of Nairobi</span><br>
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<div style="font-size:12.8px"><br>
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<div
style="font-family:Arial,Helvetica,sans-serif;font-size:1.3em"><span
style="font-family:Verdana;font-size:x-small">A KEBS 9001:2015
Certified Organization, No. KEBS/QMS/RF:064 Rev. 03</span><br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-freetext" href="https://urldefense.com/v3/__http://www.max-centre.eu__;!!D9dNQwwGXtA!WPXlH4UjoRs30NmsctsilgR9etKjh_5JHQUI8gcA5LPIqWId6eaUMY0yrjjAjr9GMpwl1xU2yfgVpz8idHU9hA$">https://urldefense.com/v3/__http://www.max-centre.eu__;!!D9dNQwwGXtA!WPXlH4UjoRs30NmsctsilgR9etKjh_5JHQUI8gcA5LPIqWId6eaUMY0yrjjAjr9GMpwl1xU2yfgVpz8idHU9hA$</a> )
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!D9dNQwwGXtA!WPXlH4UjoRs30NmsctsilgR9etKjh_5JHQUI8gcA5LPIqWId6eaUMY0yrjjAjr9GMpwl1xU2yfgVpz-idgW8ZA$">https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!D9dNQwwGXtA!WPXlH4UjoRs30NmsctsilgR9etKjh_5JHQUI8gcA5LPIqWId6eaUMY0yrjjAjr9GMpwl1xU2yfgVpz-idgW8ZA$</a> </pre>
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