Re: [QE-users] Problem while running QE

[Paolo Giannozzi]

On 29/08/2023 08:49, Piotr Szkudlarek wrote:
After installing some new packages on my machine I started getting such 
error:  > [...]  Segmentation fault      (core dumped) mpiexec -n 24 --bind-to 

core

Am I right in assuming that the new installation could have removed some 
packages?


I don't think so: the executable should yield a different error if a 
library is missing. More likely, some incompatibility with the libraries 
linked in the executable. You may need to recompile, or maybe just to relink


Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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[QE-users] Print the gradient and Laplacian of the charge density

[Ayoub Aouina]

Dear all,

Is there a way to print the gradient and the Laplacian of the charge 
density using QE?


Thank you,

--
Ayoub Aouina, PhD.,
Institut für Festkörpertheorie und -optik
Friedrich-Schiller-Universität Jena
Max-Wien-Platz 1
07743 Jena
Germany

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Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation

[Owens, Jonathan (GE Vernova, US)]

> On 8/30/23, 12:45 PM, "Paolo Giannozzi"  > wrote:

> It might be. A 192-atom phonon calculation takes a lot of time for sure. 
> The initialization, especially using Ultrasoft pseudopotentials, takes a 
> lot of time and of memory. Your cutoff is quite high.

Thanks Paolo, this is helpful. I'll let it click away on the CPU while I get 
the 7.2 GPU compilation sorted.

Presumably, the GPU version was then just using that available CPU cores for 
this portion of the calculation, explaining the lack of an explicit failure?

--Jon

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Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation

[Paolo Giannozzi]

On 30/08/2023 18:36, Owens, Jonathan (GE Vernova, US) wrote:

In the meantime, I tried the CPU-only version and I still have the same 
issue – it just sits at the same point. I was able to run a simple 
example for silicon on the GPU version without issue. Is it just a speed 
thing?


It might be. A 192-atom phonon calculation takes a lot of time for sure. 
The initialization, especially using Ultrasoft pseudopotentials, takes a 
lot of time and of memory. Your cutoff is quite high.


Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation

[Owens, Jonathan (GE Vernova, US)]

Hi Pietro,

Thanks for the message.

> If you want to compute phonons using  GPU acceleration, you must use QE-7.2.

I am working on recompiling to version 7.2 so I can use this capability. In the 
meantime, I tried the CPU-only version and I still have the same issue – it 
just sits at the same point. I was able to run a simple example for silicon on 
the GPU version without issue. Is it just a speed thing?

-Jon

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Re: [QE-users] disk space consumption

[Paolo Giannozzi]

The amount of disk you need varies a lot depending upon what you want to 
do with QE. If you just want to optimize a structure, you may do it 
using almost no disk. To compute the band structure, you need to save 
the self-consistent charge density and you may need to save the 
Kohn-Sham orbitals as well. Same to restart from an incomplete calculation.
The size of files can be estimated from the memory taken by respective 
variables, printed at the end of the initial summary


Paolo

On 30/08/2023 08:35, Konstantin Glazyrin wrote:


Dear All,
I am new with QE, trying out our HPC facility, I apologize in advance 
for any double posting.


Our HPC facility has some restrictions for the disk space. I am trying 
to relax an experimentally solved structure in "scf" mode first. The 
procedure of testing/optimizing for ecut takes ~20 GB for 2 points from 
my 30 GB quota. What are the typical values I should consider for the 
disk space consumption when working with QE? What could be a typical 
quota I should consider as comfortable when working with QE?


Thank you!
best wishes,
              Konstantin

--
Beamline Scientist
DESY, FS-PE, bldg. 47c, L115
Notkestrasse 85
22607 Hamburg, Germany

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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation

[pdelu...@sissa.it]

Hello

If you want to compute phonons using  GPU acceleration, you must use 
QE-7.2.


Pietro

On 30/08/23 15:34, Owens, Jonathan (GE Vernova, US) wrote:


Hello,

QE Version: 7.0-GPU

I am trying to run a phonon calculation on a ~192 atom system. The 
calculation stops, without explanation, after the lines:


 Representation   573  1 modes - To be done

 Representation   574  1 modes - To be done

 Representation   575  1 modes - To be done

 Representation   576  1 modes - To be done

I’ve waited up to a few hours, but nothing more ever seems to happen, 
including disk I/O.


I had tried the same calculation for a similar, but different system 
and the same thing happened. I also found this previous post 
(https://lists.quantum-espresso.org/pipermail/users/2020-February/044022.html) 
but there didn’t seem to be a resolution to Sayan’s problem.


Here are some links to the various input/output files:

  * PW input: pw.in


  * PW output: pw.out


  * PH input: ph.in


  * PH output: ph.out



Thank you for any help you can provide!

*Jon Owens, PhD***(he/him)
Lead Scientist – Material Chemistry and Physics
GE Vernova Advanced Research Center


M +1 518 703 1441


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[QE-users] [QE-GPU] Phonon calculation freezing without explanation

[Owens, Jonathan (GE Vernova, US)]

Hello,

QE Version: 7.0-GPU

I am trying to run a phonon calculation on a ~192 atom system. The calculation 
stops, without explanation, after the lines:

 Representation   573  1 modes -  To be done

 Representation   574  1 modes -  To be done

 Representation   575  1 modes -  To be done

 Representation   576  1 modes -  To be done

I’ve waited up to a few hours, but nothing more ever seems to happen, including 
disk I/O.

I had tried the same calculation for a similar, but different system and the 
same thing happened. I also found this previous post 
(https://lists.quantum-espresso.org/pipermail/users/2020-February/044022.html) 
but there didn’t seem to be a resolution to Sayan’s problem.

Here are some links to the various input/output files:


  *   PW input: 
pw.in
  *   PW output: 
pw.out
  *   PH input: 
ph.in
  *   PH output: 
ph.out

Thank you for any help you can provide!

Jon Owens, PhD (he/him)
Lead Scientist – Material Chemistry and Physics
GE Vernova Advanced Research Center

M +1 518 703 1441
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[QE-users] Error in routine potinit (1): starting and expected charges differ

[shen jiale]

Dear QE users:



Recently I wanted to calculate the electroacoustic coupling coefficient 
(lambda) with dopped electrons, and when I set this parameter tot_charge, the 
calculation ph.in always got an error message:
Error in routine potinit (1):
 starting and expected charges differ
How should I handle this
thanks

--

Best Regards
Jiale Shen
Ph.D. Student

Beijing Institute of Technology

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