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 <[email protected]>
Sent: Friday, June 9, 2023 11:37 AM
To: Elio Physics <[email protected]>
Cc: Quantum ESPRESSO users Forum <[email protected]>
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 <[email protected]>
> *Sent:* Friday, June 9, 2023 5:09 AM
> *To:* [email protected] <[email protected]>
> *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
>> [email protected] <mailto:[email protected]>
>> https://lists.sourceforge.net/lists/listinfo/d3q-discuss
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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)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
