[QE-users] [QE-GPU] Seeking Step-by-Step Installation Guide for GPU Version of Quantum Espresso (Miguel Urbiztondo)

Tue Jul 18 09:25:13 CEST 2023

Good morning,

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.

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.

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.

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.

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.

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%.

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'.

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.

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.

I hope you can help me with these concerns and I want to thank you again 
for your assistance.

Best regards,

Miguel

El 14/07/2023 a las 13:31, Robinson Juma Musembi escribió:
> 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
> step1
> start by installing the nvidia hpc_sdk software bundled with cuda
>  start by downloading
>  $ wget 
> https://developer.download.nvidia.com/hpc-sdk/23.3/nvhpc_2023_233_Linux_x86_64_cuda_12.0.tar.gz 
> <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$>
>  open the tarball
>  $ tar xpzf nvhpc_2023_233_Linux_x86_64_cuda_12.0.tar.gz
>  install
>  $ sudo nvhpc_2023_233_Linux_x86_64_cuda_12.0/install
>  the specify path to local as /usr/local
>  export all path given after the installation
>  gedit ~/.bashrc
>  source ~/.bashrc
>
> step 2
>  install quantum espresso-built essentials
>
> step 3
>  install cuda aware openmpi
>  ./configure --with-cuda=/usr/local/Linux_x86_64/2023/cuda/ 
> --prefix=/usr/local/openmpi-4.1.5/
> or
> if path is as follows
> ./configure --with-cuda=/usr/local/cuda/ 
> --prefix=/usr/local/openmpi-4.1.5/
> then
> sudo make all install
> step 4
> sudo apt install git  ==this is required by quantum espresso
> step 5
>  install quantum espresso
> tar -xzvf quantum espresso tar.gz
> then
> quantum espresso install with cuda libxc and hdf5
> ./configure --enable-openmp --with-cuda-mpi=yes 
> --with-cuda-prefix=/usr/local/2023/cuda --with-cuda-cc=50 
> --with-cuda-runtime=12.0
> Note that --with-cuda-cc=50 is machine dependent, some machines cc=70, 
> or 80 etc
>
> All the following files should have been exported to bashrc
>
> export to bashrc
> gedit ~/.bashrc
> MANPATH=$MANPATH:/usr/local/Linux_x86_64/23.3/compilers/man; export 
> MANPATH
> PATH=/usr/local/Linux_x86_64/23.3/compilers/bin:$PATH; export PATH
> export PATH=/usr/local/Linux_x86_64/23.3/comm_libs/mpi/bin:$PATH
> export MANPATH=$MANPATH:/usr/local/Linux_x86_64/23.3/comm_libs/mpi/man
> export PATH=$PATH:/usr/local/openmpi-4.1.5/bin
> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/openmpi-4.1.5/lib
> export PATH=$PATH:/home/robinsonmusembi/DFT/qe-7.2/bin
> source ~/.bashrc
>
> *Robinson J.  Musembi*
> Solid State and Materials Research
> Department of Physics, University of Nairobi
>
>
>
> -----------------------------------------
> A KEBS 9001:2015 Certified Organization, No. KEBS/QMS/RF:064 Rev. 03
>
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (https://urldefense.com/v3/__http://www.max-centre.eu__;!!D9dNQwwGXtA!WPXlH4UjoRs30NmsctsilgR9etKjh_5JHQUI8gcA5LPIqWId6eaUMY0yrjjAjr9GMpwl1xU2yfgVpz8idHU9hA$  )
> users mailing listusers at lists.quantum-espresso.org
> https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!D9dNQwwGXtA!WPXlH4UjoRs30NmsctsilgR9etKjh_5JHQUI8gcA5LPIqWId6eaUMY0yrjjAjr9GMpwl1xU2yfgVpz-idgW8ZA$  
-- 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230718/f30a5552/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: firma_corporativa_email_peque?a.png
Type: image/png
Size: 56556 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230718/f30a5552/attachment.png>