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

Fri Jun 9 21:17:55 CEST 2023

Dear Prof. Gionazzi,

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.

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
>>
>>
>> _______________________________________________
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
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