[Pw_forum] xspectra calculation error
>
>
> Dear all,
Respected Mr. Ibrahim,
>
> ?? 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?
>
>
A helpful tool(weapon :D) for tracking down errors is to use (learnt from
Prof. Gianozzi's replies on the forum)
$ grep -e '' */*.f90
In this case,,
$ grep -e 'are too small' */*.f90
Results gives the relevant code file where it occurs.
$PW/allocate_fft.f90: CALL errore ('allocate_fft', 'the nr"s are too
small!', 1)
$PW/allocate_fft.f90: CALL errore ('allocate_fft', 'the nrs"s are too
small!', 1)
A look at the file PW/allocate_fft.f90 suggests that
-
IF (nrxx.lt.ngm) THEN
WRITE( stdout, '(/,4x," nr1=",i4," nr2= ", i4, " nr3=",i4, &
&" nrxx = ",i8," ngm=",i8)') nr1, nr2, nr3, nrxx, ngm
CALL errore ('allocate_fft', 'the nr"s are too small!', 1)
-
Here
nrxx = nr1*nr2*nr3 (Modules/griddim.f90), the minimal 3D real-space FFT
grid required to fit the G-vector sphere with G^2 <= gcut
ngm = local number of G vectors (Modules/recvec.f90).
I have not generated PPs, but I can only infer that your FFT grid density is
not sufficient enough to accommodate the G-vectors.
Sincerely,
--
Sreekar Guddeti
Undergraduate (5th year)
Engineering Physics
IIT Bombay
India
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[Pw_forum] XSpectra calculation error
> > Message: 3 > Date: Sun, 4 Sep 2011 21:58:18 -0700 (PDT) > From: bamidele ibrahim > Subject: [Pw_forum] xspectra calculation error > To: PWSCF Forum > 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. > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110904/05c3ac7b/attachment-0001.htm > > -- > > Message: 4 > Date: Mon, 05 Sep 2011 02:51:22 -0400 > From: vkarthik > 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 > Subject: Re: [Pw_forum] Segmentation fault with pp.x > To: PWSCF Forum > Message-ID: > 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 quant
[Pw_forum] xspectra calculation error
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? ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110904/05c3ac7b/attachment.htm
