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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