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

[Paolo Giannozzi]

Your GPU card seems to be a low-end model. Typically they exhibit 
limited double-precision floating-point performances.

Paolo

On 7/14/23 13:31, Robinson Juma Musembi wrote:
> 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://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>
>   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
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216