[Pw_forum] XSpectra calculation error
Matteo Calandra
matteo.calandra at impmc.jussieu.fr
Mon Sep 5 09:43:17 CEST 2011
>
> Message: 3
> Date: Sun, 4 Sep 2011 21:58:18 -0700 (PDT)
> From: bamidele ibrahim<bamideleibrahim at yahoo.com>
> Subject: [Pw_forum] xspectra calculation error
> To: PWSCF Forum<pw_forum at pwscf.org>
> Message-ID:
> <1315198698.76736.YahooMailNeo at web39408.mail.mud.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear all,
>
> ?? I am trying to run xspectra calculation on MgSe. Knowing that there is no gipaw pseudopotential for both contributing element on
> ? the pwscf-pseudo page, i tried to generate one for both Mg and Se. After running scf with this pseudo, i proceed to running the
> ? xspectra with xspectra.x but to my surprise, it keeps given this error ;
>
> ? ?? from allocate_fft : error #???????? 1
> ???? the nr"s are too small!
> Please, can anybody help me out with this?
>
> ?
Dear Adetunji,
which version of the code are you using ?
Can you first try to run the examples to see that this is not
related in some way to your input files or other.
Maybe you can send us the input/output files to better
understand what are you doing.
All the best, M.
> Adetunji Bamidele Ibrahim
> Department of physics,University of Agriculture,
> Abeokuta, Ogun State,Nigeria.
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>
> Message: 4
> Date: Mon, 05 Sep 2011 02:51:22 -0400
> From: vkarthik<vkarthik at MIT.EDU>
> Subject: [Pw_forum] Segmentation fault with pp.x
> To: pw_forum at pwscf.org
> Message-ID:<20110905025122.589gwx9kbo00ckok at webmail.mit.edu>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Hi,
>
> I am using quantum espresso-4.3.2 and running some examples given at the
> tutorial website on the quantum espresso
> webpage.http://www.fisica.uniud.it/~giannozz/QE-Tutorial/ PWscf - Simple
> examples
>
> I am trying to run a post process job to determine the charge density.
> As mentioned in the slides when I run the command
> prompt> espresso_dir/bin/pp.x< si.pp_rho.in
> I get en error message
> Program POST-PROC v.4.3.2 starts on 5Sep2011 at 12:13:38
>
> This program is part of the open-source Quantum ESPRESSO suite
> for quantum simulation of materials; please cite
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> URL http://www.quantum-espresso.org",
> in publications or presentations arising from this work. More details at
> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
>
> Info: using nr1, nr2, nr3 values from input
>
> Info: using nr1s, nr2s, nr3s values from input
>
> G-vector sticks info
> --------------------
> sticks: dense smooth PW G-vecs: dense smooth PW
> Sum 163 163 61 1459 1459 339
>
> Segmentation fault
>
> any help would be appreciated.
> best,
> Karthik
>
>
>
> ------------------------------
>
> Message: 5
> Date: Mon, 5 Sep 2011 09:03:43 +0200
> From: Changru Ma<crma at sissa.it>
> Subject: Re: [Pw_forum] Segmentation fault with pp.x
> To: PWSCF Forum<pw_forum at pwscf.org>
> Message-ID:<EDF3BF04-540D-4DDE-893F-6D0E0937A1CB at sissa.it>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear Karthik,
>
> It's explained in the User Guide.
>
> 12.6.0.1 Why is my job crashing with ``segmentation fault''?
>
> Possible reasons: too much memory requested; executable or libraries fitted to a different hardware; code bug; compiler bug. The latter are typically not reproducible on different architectures or compilers; code bugs may sometimes be elusive, but typically yield a more reproducible, pattern of problems.
>
> Mysterious, unpredictable, erratic errors in parallel execution are almost always coming from bugs in the compiler or/and in the MPI libraries and sometimes even from flaky hardware. Sorry, not our fault.
>
> HTH,
> Changru
>
> On 5 Sep, 2011, at 08:51, vkarthik wrote:
>
>> Hi,
>>
>> I am using quantum espresso-4.3.2 and running some examples given at the
>> tutorial website on the quantum espresso
>> webpage.http://www.fisica.uniud.it/~giannozz/QE-Tutorial/ PWscf - Simple
>> examples
>>
>> I am trying to run a post process job to determine the charge density.
>> As mentioned in the slides when I run the command
>> prompt> espresso_dir/bin/pp.x< si.pp_rho.in
>> I get en error message
>> Program POST-PROC v.4.3.2 starts on 5Sep2011 at 12:13:38
>>
>> This program is part of the open-source Quantum ESPRESSO suite
>> for quantum simulation of materials; please cite
>> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>> URL http://www.quantum-espresso.org",
>> in publications or presentations arising from this work. More details at
>> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
>>
>> Info: using nr1, nr2, nr3 values from input
>>
>> Info: using nr1s, nr2s, nr3s values from input
>>
>> G-vector sticks info
>> --------------------
>> sticks: dense smooth PW G-vecs: dense smooth PW
>> Sum 163 163 61 1459 1459 339
>>
>> Segmentation fault
>>
>> any help would be appreciated.
>> best,
>> Karthik
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
> ---
> Changru Ma
> SISSA& Theory at Elettra group
> email: crma at sissa.it
> tel: +39 040 378 7870
> http://www.sissa.it/~crma
> ---
>
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--
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Matteo Calandra, Directeur de Recherche (DR2)
Institut de Mineralogie et de Physique des Milieux Condenses de Paris
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