[QE-users] [Webinar] Transformations in Computational Materials Science from Topological Approaches: Nucleation, Amorphisation, Phase Diagrams, Chemical Reactions

[Dr.Mosab Banisalman]

Dear Colleagues,

We are delighted to extend an invitation to you for this insightful session
of our MatSQ Webinar Series at Materials Square. Registration is now open,
and you can secure your spot by visiting:
https://www.materialssquare.com/webinar .

We are thrilled to announce our distinguished guest speaker, *Prof.
Antonino Marco Saitta*, Exceptional Class 2 Professor in Physics at
Sorbonne University's Institute of Mineralogy, Physics of Materials and
Cosmochemistry (IMPMC) (http://impmc.sorbonne-universite.fr/en/index.html ).

A specialist in electronic structure theory and ab initio calculations,
Prof. Saitta has made significant contributions in diverse fields ranging
from bulk semiconductors to graphene, nanotubes, water, and ices. His
work's breadth extends to biogeochemistry, and the burgeoning realm of
machine learning in materials science.

In this stimulating session, Prof. Saitta will give us a comprehensive tour
of his computational materials science research and the latest challenges
in high-pressure science. The primary focus of the presentation will be
"Transformations in Computational Materials Science from Topological
Approaches: Nucleation, Amorphisation, Phase Diagrams, Chemical Reactions".

Webinar Title: "*Transformations in Computational Materials Science from
Topological Approaches: Nucleation, Amorphisation, Phase Diagrams, Chemical
Reactions*"

*Presenter: Prof. A. Marco Saitta (Sorbonne University, Paris, France)*

 *Please mark your calendars for:*


   - *Thu, July 27, 2023, 02:00 ~ 03:00 | Los Angeles (PDT)*
   - *Thu, July 27, 2023, 05:00 ~ 06:00 | New York (EDT)*
   - *Thu, July 27, 2023, 11:00 ~ 12:00 | Paris (CEST)*
   - *Thu, July 27, 2023, 12:00 ~ 13:00 | Riyadh (KSA)*
   - *Thu, July 27, 2023, 14:30 ~ 15:30 | New Delhi (IST)*
   - *Thu, July 27, 2023, 18:00 ~ 19:00 | Seoul (KST)*


*Registration is available at https://www.materialssquare.com/webinar
. As always, registration for
Materials Square webinars is completely FREE.*

We look forward to welcoming you virtually!

Mosab
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[QE-users] Pseudopotential not found, mpi not recognizing pw.x and epw not properly installed

[Luiz Felipe]

Hello everyone!

So... I recently installed qe-7.2 on Debian 11 after a huge amount of reading 
and debugging and researching and formatting the system, and when I run the 
tests to see if all the programs were successfully installed I was returned 
with errors in the epw package, since this package is not fundamental to my 
calculations I didn't bother and followed on with the learning of the program 
following the tutorials for Si crystal structure, band structure and DOS 
calculations available on YouTube by Quantum Nerd, but now, since I'm here, I 
thought that could be a good moment to ask how to fix this installation issue.

That said, I have more urgent problems, because when I try to run pw.x in 
serial mode it gives me back a message saying "SOTP 1", and by looking at the 
output file it further specify the error saying that it could not found the 
pseudopotential file, even though it is in the proper directory and with the 
proper name.

 Error in routine readpp (1):
 file ./pseudo/Si.pbesol-n-rrkjus_psl.1.0.0.UPF not found

Now, when I try to run pw.x with mpirun -np 2 pw.x -i Si.in > Si.vc_relax.out 
it throws me back the message that mpirun could not start pw.x on n0 because it 
could not find the file or directory, even though I've already configured pw.x 
in the $PATH variable (another pain in the ***).

If anyone can help me, I would appreciate very much.

Thankfully
Luiz Felipe Pompermaier
Msc. Student at UFSC
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effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
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[QE-users] [QE-GPU] Seeking Step-by-Step Installation Guide for GPU Version of Quantum Espresso (Miguel Urbiztondo) (Miguel Urbiztondo)

[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



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

[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