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

[Robinson Juma Musembi]

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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