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

Wed Jun 14 14:20:38 CEST 2023

Dear Professor Paulatto

Sorry for the late reply. I managed to run the d3_asr.x on another cluster and it worked fine. I was also able to check the input file of d3_r2q.x to obtain the frequencies and group velocities. Everything worked fine.

Thank you
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
Sent: Monday, June 12, 2023 6:04 AM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x

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><mailto:paolo.giannozzi at uniud.it>
Sent: Friday, June 9, 2023 11:37 AM
To: Elio Physics <elio-physics at live.com><mailto:elio-physics at live.com>
Cc: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org><mailto: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><mailto:lorenzo.paulatto at cnrs.fr>
> *Sent:* Friday, June 9, 2023 5:09 AM
> *To:* d3q-discuss at lists.sourceforge.net<mailto:d3q-discuss at lists.sourceforge.net> <d3q-discuss at lists.sourceforge.net><mailto: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
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> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> phone: +33 (0)1 442 79822 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/
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--
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<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org<mailto:users 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
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