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

2023-07-18 Thread Robinson Juma Musembi 
Dear Miguel
the command --with-cuda-cc=xx is machine specific, to get details for your
specific machine run the following command at the terminal
nvaccelinfo
This will produce some useful information for example
$ nvaccelinfo | grep -e 'Target' -e 'Driver'
CUDA Driver Version:   11000
Default Target:cc70
You will input as
./configure --enable-openmp --with-cuda-mpi=yes
--with-cuda-prefix=/usr/local/2023/cuda --with-cuda-cc=70
--with-cuda-runtime=11.0

for openmpi use folder named 2023 instead of 23.3 as for example

 ./configure --with-cuda=/usr/local/Linux_x86_64/2023/cuda/
--prefix=/usr/local/openmpi-4.1.5/
path where hpc_sdk cuda has been installed example
=/usr/local/Linux_x86_64/2023/cuda/
path where you want to install openmpi example = /usr/local/openmpi-4.1.5/
regards

*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

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

2023-07-18 Thread Miguel Urbiztondo via users 

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.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 


 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

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

2023-07-14 Thread 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 

  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

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

2023-07-14 Thread 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

 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