Re: [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 

  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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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
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--
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)

[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

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

[Miguel Urbiztondo via users]

Dear Quantum Espresso Community,

I hope this post finds you all well.

I'm reaching out to you today with a query concerning the installation 
of the GPU version of Quantum Espresso (QE). I have been diligently 
trying to get this set up on two of my machines, but despite my best 
efforts and following multiple guides found online, I have been 
unsuccessful so far.


The first machine is a desktop with an i7 processor of an unspecified 
generation, equipped with a Nvidia 3060 GPU. The second one is a laptop, 
also with an i7 processor of a different generation, and a Nvidia 950m 
GPU. Both of these systems are running Linux Ubuntu.


Given the configurations of my machines, I was hoping to gain some 
insights into the best version of QE to download for these particular 
setups. I've downloaded a few versions so far, but none of them seem to 
work for my specific situation. I would greatly appreciate a 
step-by-step guide, or even any tips and tricks that could guide me in 
the right direction.


Moving forward from VASP, I'm thrilled at the prospect of delving into 
QE. It has been praised in numerous forums, and its capabilities and 
possibilities seem incredibly promising to me. My current hurdle of 
installation is just one step in the journey, and I'm eager to make the 
transition smoothly.


Thank you for taking the time to read my post.

I'm grateful for any help or advice you can provide and I look forward 
to being an active participant in this community.


Best regards,

Miguel

--___
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] R: Assistance with the Installation of Quantum Espresso on Ubuntu

[Dipta Suryya Mahanta via users]

Please use ChatGPT to install Quantum Espresso. It's extremely efficient, I
have used it personally. It just compiles and gives you the codes you need
to run in Terminal step by step. Just search in the ChatGPT: "step by step
terminal guide to install quantum espresso software in ubuntu"


On Wed, Jul 5, 2023 at 4:03 PM Lorenzo Paulatto 
wrote:

>
> On 05/07/2023 12:19, Pietro Davide Delugas wrote:
>
> And then compile everything with
>
> make all
>
> I would just start with
>
> make pw pp
>
>
> "all" takes a lot of time and compiles a lot of stuff that is quite
> specialized, and you will probably not need to begin with.
>
> cheers
>
>
>
> --
>
> Dr. Lorenzo Paulatto
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> phone: +33 (0)1 442 79822 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
> ___
> 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
___
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