running p2y: "Error in routine qexsd_read_symmetry (2)"

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abdulrafiuraji
Posts: 3
Joined: Wed Nov 11, 2020 2:07 pm

running p2y: "Error in routine qexsd_read_symmetry (2)"

Post by abdulrafiuraji » Wed Nov 11, 2020 4:14 pm

Dear colleagues,

I was using our high performance computing to run one of the examples that comes with the Yambo code.i.e, the hBN. I use the quantum espresso code, version 6.6.
I ran the scf and nscf calculations without problems. I then entered the "hBN.save" directory and invoked:

$exe/p2y

in order to generate the "SAVE" directory. However, i got the error below, without the SAVE file being generated.

Kindly advice.
--------------
WARNING: release_mt library was used but no multi-ep feature was enabled. Please use release library instead.

<---> DBs path set to .
<---> detected QE data format: qexsd
<---> == PWscf v.6.x generated data (QEXSD fmt) ==
<---> Header/K-points/Energies...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine qexsd_read_symmetry (2):
fmt problem
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
Abort(2) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 2) - process 0

----------------------------------------


Abdulrafiu.T Raji, PhD (Physics)
Department of Physics,
College of Science, Engineering & Technology (CSET),
University of South Africa (UNISA),
Pretoria, South Africa.
Tel (office): +27-12-429-4201
Skype: abdulrafiuraji

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Daniele Varsano
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Re: running p2y: "Error in routine qexsd_read_symmetry (2)"

Post by Daniele Varsano » Thu Nov 12, 2020 8:43 am

Dear Abdulrafiu.T,
can you please post the nscf qe input file and report which version of yambo code are you using?
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

abdulrafiuraji
Posts: 3
Joined: Wed Nov 11, 2020 2:07 pm

Re: running p2y: "Error in routine qexsd_read_symmetry (2)"

Post by abdulrafiuraji » Thu Nov 12, 2020 10:53 am

Thanks,

Please find the attached 'nscf' input file. I am using this version: "GPL Version 4.5.2".

Thank you.
You do not have the required permissions to view the files attached to this post.

andrea.ferretti
Posts: 140
Joined: Fri Jan 31, 2014 11:13 am

Re: running p2y: "Error in routine qexsd_read_symmetry (2)"

Post by andrea.ferretti » Fri Nov 13, 2020 11:06 am

Dear Abdulrafiu.T,

I wasn't able to reproduce your problem.
I have run a scf+nscf calculation using your input file, and then both yambo 4.5.2 and 4.5.3 work in my case, in serial and in parallel
(I have been using gnu 7.3.1 + opnempi 3.0.1). Which compiler / architecture were you using ?

Andrea
Andrea Ferretti, PhD
CNR-NANO-S3 and MaX Centre
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it

abdulrafiuraji
Posts: 3
Joined: Wed Nov 11, 2020 2:07 pm

Re: running p2y: "Error in routine qexsd_read_symmetry (2)"

Post by abdulrafiuraji » Tue Nov 17, 2020 5:05 pm

Hi Andrea,

Thanks. i have been in communication with our HPC administrator. He offered the following explanation for the problem and your query concerning the platform/architecture:

".....As far as the compiler that was used for the YAMBO that is on the CHPC I made use of intel parallel studio 2020u1 for the compile...."

"...Seems like the QE 6.6 that is on the machine is the development version and has a number of issues, but does have changes required by other users. I have installed another QE 6.6 on the machine which is the stable release...."

Now I can confirm that the code now works, as I was able to go beyond the 'p2y' executable step. I was able to produce the 'SAVE' directory and go beyond that. However, after executing the ~/p2y , i always get the following:

"WARNING: release_mt library was used but no multi-ep feature was enabled. Please use release library instead."

Although, as I said above, I am able to produce the 'SAVE" file and go beyond. Should I be worried about the warning message?

Thank you.

andrea.ferretti
Posts: 140
Joined: Fri Jan 31, 2014 11:13 am

Re: running p2y: "Error in routine qexsd_read_symmetry (2)"

Post by andrea.ferretti » Tue Nov 17, 2020 5:11 pm

Dear Abdulrafiu.T,

this warning is not issued by yambo and comes probably from the compiler/runtime used to build the code
(or from some other piece in the machine software stack). Double check with the sys admin/support, though I think this kind of messages are usually harmless for what concerns the code run and results.

take care
Andrea
Andrea Ferretti, PhD
CNR-NANO-S3 and MaX Centre
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it

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