[QE-users] [D3q-discuss] Error executing d3_q2r.x

Mon Jun 12 10:04:44 CEST 2023

>
> Thanks for the advice.  The idea was to run it on one processor with 
> no OPENMPTHREADS since it is a postprocessing calculation.
> I was able to resolve the d3_q2r.x problem. The solution was to 
> substitute '<' by '-in'. Everything goes well.
> I still have to figure out the 'NaN' in the ASR output file.

Hello Elio,

try to run the asr3 code without OMP threads either, it is supported in 
principle but not very tested. As you get NaN from the beginning, it 
could be some corner case I did not think of, i.e. all terms are zero 
(this happens for example in 2x2x2 cell for crystals of some specific 
symmetries, like GeTe). If you wish, you can send me the  anharmonic 
matrix files and I can have a look directly.

regards

>
> On the other hand, I am trying to get the phonon dispersion & group 
> velocities by calling the d3_r2q routine. I used the following input:
>
> &r2qinput
> calculation='freq'
> prefix='si'
> outdir='/scratch/90022a/eamouj78/si'
> file_mat2='mat2R'
> asr2='simple'
> nq=5
> print_velocity=.true.
> /
> QPOINTS crystal
> 0.50 0.50 0.50
> 0.00 0.00 0.00 70
> 0.50 0.00 0.5 70
> 0.50 0.25 0.75 70
> 0.00 0.00 0.00 70
>
> The code crashes with a mysterious error:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
>
>      Error in routine start_nanoclock (1):
>      rigid block clock is already running
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Prof. Pauletto, is there anything wrong with the above input? I could 
> not find any input example on this one
>
> Regards
>
>
>
> ------------------------------------------------------------------------
> *From:* Paolo Giannozzi <paolo.giannozzi at uniud.it>
> *Sent:* Friday, June 9, 2023 11:37 AM
> *To:* Elio Physics <elio-physics at live.com>
> *Cc:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject:* Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x
> Unrelated: you should not run so many OpenMP threads (48), it is very
> inefficient.
>
> Paolo
>
> On 6/9/23 13:49, Elio Physics wrote:
> > Dear prof. Paulatto,
> >
> > Thanks for your quick response. This is weird. I am using the correct
> > d3_q2r.x executable. I have taken a screen shot of the error (I have
> > attached it to this e-mail).
> > I am also getting a weird result when I call the d3_asr.x 
> executable.  I
> > am getting a lot of "NaN" with no values in the output file (also
> > attached a screenshot of the output file).
> >
> >
> > Thank you for your help
> >
> > Regards
> > ------------------------------------------------------------------------
> > *From:* Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
> > *Sent:* Friday, June 9, 2023 5:09 AM
> > *To:* d3q-discuss at lists.sourceforge.net 
> <d3q-discuss at lists.sourceforge.net>
> > *Subject:* Re: [D3q-discuss] Error executing d3_q2r.x
> >
> > Hello Elio,
> >
> > I copy-pasted your input and it works for me.
> >
> > The error must be elsewhere (are you sure you're not calli d3_r2q.x
> > instead?)
> >
> > kind regards
> >
> >
> >
> > On 6/9/23 03:59, Elio Physics wrote:
> >> Dear  all,
> >>
> >> I am trying to test the d3q code by reproducing the results for
> >> Silicon. Everything went fine except when I execute the d3_q2r.x flag
> >> which applies to the 2^nd order dynamical matrices.  The dynamical
> >> matrices for the 8 points in the q grid were produced as "matdyn0",
> >> "matdyn1", "matdyn2",....,"matdyn8". My d3_q2r.x input is:
> >>
> >> &input
> >> fildyn  =  'matdyn'
> >> flfrc   =  'mat2R'
> >>  /
> >>
> >> However the code crashes with the error:
> >>
> >> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>      Error in routine q2r (1):
> >>      error reading input namelist
> >> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>
> >> I cannot figure out what is wrong with the input. I tried to rename
> >> the files as "dyn0", "dyn1",.... and set fildyn='dyn', but I still get
> >> the same error. Can anyone spot what the error could be?
> >>
> >> Thanks in advance..
> >>
> >> Elie Albert Moujaes
> >> Adjunct professor level 4
> >> Federal University of Rondonia
> >> Brazil
> >>
> >>
> >> _______________________________________________
> >> D3q-discuss mailing list
> >> D3q-discuss at lists.sourceforge.net  
> <mailto:D3q-discuss at lists.sourceforge.net 
> <mailto:D3q-discuss at lists.sourceforge.net>>
> >> https://lists.sourceforge.net/lists/listinfo/d3q-discuss 
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Fd3q-discuss&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C21627b1f996149a824b108db68dfbd9e%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638219082413150526%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=XDWx6auOZRyTtvb4fgxWxOar%2F5AtqAEcRywaHEgmfkU%3D&reserved=0 
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Fd3q-discuss&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C21627b1f996149a824b108db68dfbd9e%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638219082413150526%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=XDWx6auOZRyTtvb4fgxWxOar%2F5AtqAEcRywaHEgmfkU%3D&reserved=0>>
> > --
> > 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://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.impmc.upmc.fr%2F~paulatto%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C21627b1f996149a824b108db68dfbd9e%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638219082413150526%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=3sRZmlIy6RGKbTwTL7i40%2BuM8aq4ysp3jsJb9Lj9yrc%3D&reserved=0 
> <https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.impmc.upmc.fr%2F~paulatto%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C21627b1f996149a824b108db68dfbd9e%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638219082413150526%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=3sRZmlIy6RGKbTwTL7i40%2BuM8aq4ysp3jsJb9Lj9yrc%3D&reserved=0>> 
> - https://anharmonic.github.io/ 
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fanharmonic.github.io%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C21627b1f996149a824b108db68dfbd9e%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638219082413150526%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=7VdUZ6eH%2FgazeUMguViLKLBEF%2BmrBq1AB5L40lpRwtU%3D&reserved=0 
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fanharmonic.github.io%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C21627b1f996149a824b108db68dfbd9e%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638219082413150526%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=7VdUZ6eH%2FgazeUMguViLKLBEF%2BmrBq1AB5L40lpRwtU%3D&reserved=0>>
> > 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 
> <http://www.max-centre.eu>)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
> -- 
> 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 listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-- 
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230612/f4556a6d/attachment.html>