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
_______________________________________________
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 (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
_______________________________________________
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 (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
