Re: [QE-users] Inability of QE compiled for GPUs to read SG15 ONCV Potentials

[Paolo Giannozzi]

Can't reproduce your problem (nvfortran v.22.7).


end of file reached, tag PP_HEADER not found


PP_HEADER is the first tag that is actually read. It looks like there 
are spurious characters in the file, like CRLF.


Paolo



  end of file reached, tag not found

  end of file reached, tag PP_MESH not found

  end of file reached, closing tag not found

…

01


%%

Error in routine set_dft_from_name (2):

conflicting values for iexch

%%


The Pseudopotentials are obtained from 
http://www.quantum-simulation.org/potentials/sg15_oncv/ 




I see it for both scalar relativistic and fully relativistic pseudo 
potentials. The specific pseudpotentials for which it failed are


Br_ONCV_PBE-1.2.upf

Br_ONCV_PBE_FR-1.0.upf


Could you please let me know if you have any idea why? I will be happy 
to share the build info if you need it.



Thanks,

Soham Ghosh

HPC performance engineer,

NERSC at LBL


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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
AVAILABLE POSITION: 
https://physicslab.uniud.it/persone/paolo-giannozzi/prin2022

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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)
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[QE-users] Inability of QE compiled for GPUs to read SG15 ONCV Potentials

[Soham Ghosh]

Hello, 

While using ONCV potentials for a pw.x scf calculation, I noticed that QE 
compiled for GPUs (in this case 7.2 but I believe true for 7.3 as well) fails 
to read SG15 ONCV pseudopotentials. 
The same version of pw.x compiled for CPUs has no such problem reading the PPs 
((once the value of index=“N”, N>9  that has been discussed before is fixed). 
I get the following output:

 end of file reached, tag PP_HEADER not found
 end of file reached, tag not found
 end of file reached, tag PP_MESH not found
 end of file reached, closing tag not found
…
   01

 %%
 Error in routine set_dft_from_name (2):
  conflicting values for iexch
 %%

The Pseudopotentials are obtained from 
http://www.quantum-simulation.org/potentials/sg15_oncv/

I see it for both scalar relativistic and fully relativistic pseudo potentials. 
The specific pseudpotentials for which it failed are
Br_ONCV_PBE-1.2.upf
Br_ONCV_PBE_FR-1.0.upf 

Could you please let me know if you have any idea why? I will be happy to share 
the build info if you need it. 

Thanks, 
Soham Ghosh
HPC performance engineer,
NERSC at LBL___
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