[QE-users] How to apply frac-patch.diffs patch for fft order too large error
Paolo Giannozzi
p.giannozzi at gmail.com
Sun Apr 19 17:03:52 CEST 2020
Patches are applied as follows: patch p1 < "file containing the patch",
from the main QE directory, but v.6.5 already contains that fix, so if
v.6.5 yields that message, there is a different problem
Paolo
On Sun, Apr 19, 2020 at 2:02 PM rekha sharma <rekha1997jpr at gmail.com> wrote:
> Dear Dr. Paolo,
>
> I am ruing a case and got "fft order too large" error.
> I tried with QE version 6.4.1 and 6.5 and error persists.
> Then I found the this email where you supplied a patch (frac-patch.diffs).
>
> may I ask you how to apply this patch?
>
> Thank you very much.
>
> Best Wishes,
> Ms. Rekha
>
>
>
>
>
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Date: Thu, Apr 25, 2019 at 7:08 PM
> Subject: Re: [QE-users] fft order too large
> To: Dr. Thomas Brumme <thomas.brumme at uni-leipzig.de>
> Cc: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
>
>
> Very funny. I think I know why: it's a highly nonlocal effect of a small
> change I recently did to get rid of an old and annoying problem with
> fractional translations not commensurate with FFT grid. Apparently the code
> found a fractional translation 1/13 and tried to make the FFT grid
> commensurate with it. Please try the attached patch
>
> Paolo
>
> On Thu, Apr 25, 2019 at 1:04 AM Dr. Thomas Brumme <
> thomas.brumme at uni-leipzig.de> wrote:
>
>> OK, sorry, my bad. First of all, the number of states has of course
>> nothing to
>> do with the fft dimension.
>>
>> But I now found a different weird thing:
>> Another input, with the very same structure, except the position of the 2
>> Pb
>> atoms, is working - well, it gets past the point and at least prints
>> the memory
>> requirements and then I stop it...
>>
>> This:
>>
>> Pb 0.00000000 0.00000000 3.210853292
>> Pb 3.93230000 0.00000000 3.210853292
>>
>> is now
>>
>> Pb -0.000014214 -0.000075210 3.369160329
>> Pb 23.593818848 -0.000074795 3.369161551
>>
>> This makes no sense.
>>
>> Thomas
>>
>> Zitat von "Dr. Thomas Brumme" <thomas.brumme at uni-leipzig.de>:
>>
>> > Dear Paolo,
>> >
>> > thanks for the suggestion which I also found in the mail archive but
>> I'm also
>> > wondering why it was working with older versions of the code but not
>> with
>> > newer. Also, I don't understand what should be the problem with the
>> input.
>> > Sure, it is a large system, but on the other hand I already calculated
>> even
>> > larger systems. Is it just the combination of large cell+a lot of
>> electrons
>> > and SOC?
>> >
>> > Regards
>> >
>> > Thomas
>> >
>> >
>> > Zitat von Paolo Giannozzi <p.giannozzi at gmail.com>:
>> >
>> >> There is a check on FFT dimensions exceeding a maximum value of 2049.
>> There
>> >> is no deep reason for that, just the assumption that such a large value
>> >> cannot be due to other than a mistake in the input data. You may easily
>> >> increase that limit (if you really need more than 2049: do you? sure?)
>> by
>> >> editing FFTXlib/fft_param.f90
>> >>
>> >> Paolo
>> >>
>> >> On Wed, Apr 24, 2019 at 4:48 PM Thomas Brumme <
>> thomas.brumme at uni-leipzig.de>
>> >> wrote:
>> >>
>> >>> Dear all,
>> >>>
>> >>> I have a problem running some old input with newer version of QE.
>> >>> I'm always getting, nearly at the beginning of the run, right after:
>> >>>
>> >>> Subspace diagonalization in iterative solution of the eigenvalue
>> >>> problem:
>> >>> a serial algorithm will be used
>> >>>
>> >>> the error:
>> >>>
>> >>>
>> >>>
>> >>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> >>> Error in routine good_fft_order (2050):
>> >>> fft order too large
>> >>>
>> >>>
>> >>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> >>>
>> >>> The very same input is running with versions 6.1, 6.2.1, 6.2.2.
>> >>> It stops working with some dev version after 6.3 and is not working
>> >>> with version 6.4.1.
>> >>>
>> >>> I have absolutely no clue why it is not working. I'll paste the input
>> >>> below. Even if it is a large system I would call it a MWE as the
>> >>> calculation
>> >>> is not starting.
>> >>>
>> >>> Um, and all versions I tested where compiled with the ifort version
>> 18.0.3
>> >>> using the intel mkl and scalapack libraries.
>> >>>
>> >>> Thanks for your help!
>> >>>
>> >>> Thomas
>> >>>
>> >>> Input:
>> >>>
>> >>> &control
>> >>> calculation = 'relax',
>> >>> restart_mode = 'from_scratch',
>> >>> prefix = '2Pb_line_1',
>> >>> wf_collect = .true.,
>> >>> pseudo_dir = '/home/tbrumme/structures/IrTe2/',
>> >>> outdir = '/scratch/tbrumme/',
>> >>> verbosity = 'high',
>> >>> nstep = 300,
>> >>> tefield = .true.,
>> >>> dipfield = .true.,
>> >>> /
>> >>> &system
>> >>> ibrav = 0,
>> >>> nat = 158,
>> >>> ntyp = 3,
>> >>> ecutwfc = 60,
>> >>> ecutrho = 480,
>> >>> occupations = 'smearing',
>> >>> smearing = 'gauss',
>> >>> degauss = 0.05,
>> >>> vdw_corr = 'DFT-D3',
>> >>> lspinorb=.true.
>> >>> noncolin=.TRUE.
>> >>> emaxpos = 0.5,
>> >>> eopreg = 0.03,
>> >>> edir = 3,
>> >>> eamp = 0.0,
>> >>> /
>> >>> &electrons
>> >>> electron_maxstep = 250,
>> >>> diagonalization = 'david',
>> >>> mixing_mode = 'plain',
>> >>> mixing_beta = 0.2,
>> >>> conv_thr = 1.0d-8,
>> >>> /
>> >>> &IONS
>> >>> ion_dynamics='bfgs',
>> >>> /
>> >>> CELL_PARAMETERS angstrom
>> >>> 51.11990000 0.00000000 0.00000000
>> >>> 0.00000000 13.62188678 0.00000000
>> >>> 0.00000000 0.00000000 20.00000000
>> >>> ATOMIC_SPECIES
>> >>> Ir 192.2173 Ir.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
>> >>> Te 127.603 Te.rel-pbe-n-kjpaw_psl.1.0.0.UPF
>> >>> Pb 207.2 Pb.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
>> >>> ATOMIC_POSITIONS angstrom
>> >>> Ir 0.00000000 0.00000000 0.00000000
>> >>> Te 1.96615000 1.13515723 1.34927500
>> >>> Te 1.96615000 -1.13515723 -1.34927500
>> >>> Ir -1.96615000 3.40547170 0.00000000
>> >>> Te 0.00000000 -2.27031446 1.34927500
>> >>> Te 0.00000000 2.27031446 -1.34927500
>> >>> Ir 0.00000000 -6.81094339 0.00000000
>> >>> Te 1.96615000 -5.67578616 1.34927500
>> >>> Te 1.96615000 5.67578616 -1.34927500
>> >>> Ir -1.96615000 -3.40547170 0.00000000
>> >>> Te 0.00000000 4.54062893 1.34927500
>> >>> Te 0.00000000 -4.54062893 -1.34927500
>> >>> Ir 3.93230000 -6.81094339 0.00000000
>> >>> Te 5.89845000 -5.67578616 1.34927500
>> >>> Te 5.89845000 5.67578616 -1.34927500
>> >>> Ir 1.96615000 -3.40547170 0.00000000
>> >>> Te 3.93230000 4.54062893 1.34927500
>> >>> Te 3.93230000 -4.54062893 -1.34927500
>> >>> Ir 3.93230000 0.00000000 0.00000000
>> >>> Te 5.89845000 1.13515723 1.34927500
>> >>> Te 5.89845000 -1.13515723 -1.34927500
>> >>> Ir 1.96615000 3.40547170 0.00000000
>> >>> Te 3.93230000 -2.27031446 1.34927500
>> >>> Te 3.93230000 2.27031446 -1.34927500
>> >>> Ir 7.86460000 -6.81094339 0.00000000
>> >>> Te 9.83075000 -5.67578616 1.34927500
>> >>> Te 9.83075000 5.67578616 -1.34927500
>> >>> Ir 5.89845000 -3.40547170 0.00000000
>> >>> Te 7.86460000 4.54062893 1.34927500
>> >>> Te 7.86460000 -4.54062893 -1.34927500
>> >>> Ir 7.86460000 0.00000000 0.00000000
>> >>> Te 9.83075000 1.13515723 1.34927500
>> >>> Te 9.83075000 -1.13515723 -1.34927500
>> >>> Ir 5.89845000 3.40547170 0.00000000
>> >>> Te 7.86460000 -2.27031446 1.34927500
>> >>> Te 7.86460000 2.27031446 -1.34927500
>> >>> Ir 11.79690000 -6.81094339 0.00000000
>> >>> Te 13.76305000 -5.67578616 1.34927500
>> >>> Te 13.76305000 5.67578616 -1.34927500
>> >>> Ir 9.83075000 -3.40547170 0.00000000
>> >>> Te 11.79690000 4.54062893 1.34927500
>> >>> Te 11.79690000 -4.54062893 -1.34927500
>> >>> Ir 11.79690000 0.00000000 0.00000000
>> >>> Te 13.76305000 1.13515723 1.34927500
>> >>> Te 13.76305000 -1.13515723 -1.34927500
>> >>> Ir 9.83075000 3.40547170 0.00000000
>> >>> Te 11.79690000 -2.27031446 1.34927500
>> >>> Te 11.79690000 2.27031446 -1.34927500
>> >>> Ir 15.72920000 -6.81094339 0.00000000
>> >>> Te 17.69535000 -5.67578616 1.34927500
>> >>> Te 17.69535000 5.67578616 -1.34927500
>> >>> Ir 13.76305000 -3.40547170 0.00000000
>> >>> Te 15.72920000 4.54062893 1.34927500
>> >>> Te 15.72920000 -4.54062893 -1.34927500
>> >>> Ir 15.72920000 0.00000000 0.00000000
>> >>> Te 17.69535000 1.13515723 1.34927500
>> >>> Te 17.69535000 -1.13515723 -1.34927500
>> >>> Ir 13.76305000 3.40547170 0.00000000
>> >>> Te 15.72920000 -2.27031446 1.34927500
>> >>> Te 15.72920000 2.27031446 -1.34927500
>> >>> Ir 19.66150000 -6.81094339 0.00000000
>> >>> Te 21.62765000 -5.67578616 1.34927500
>> >>> Te 21.62765000 5.67578616 -1.34927500
>> >>> Ir 17.69535000 -3.40547170 0.00000000
>> >>> Te 19.66150000 4.54062893 1.34927500
>> >>> Te 19.66150000 -4.54062893 -1.34927500
>> >>> Ir 19.66150000 0.00000000 0.00000000
>> >>> Te 21.62765000 1.13515723 1.34927500
>> >>> Te 21.62765000 -1.13515723 -1.34927500
>> >>> Ir 17.69535000 3.40547170 0.00000000
>> >>> Te 19.66150000 -2.27031446 1.34927500
>> >>> Te 19.66150000 2.27031446 -1.34927500
>> >>> Ir 23.59380000 -6.81094339 0.00000000
>> >>> Te 25.55995000 -5.67578616 1.34927500
>> >>> Te 25.55995000 5.67578616 -1.34927500
>> >>> Ir 21.62765000 -3.40547170 0.00000000
>> >>> Te 23.59380000 4.54062893 1.34927500
>> >>> Te 23.59380000 -4.54062893 -1.34927500
>> >>> Ir 23.59380000 0.00000000 0.00000000
>> >>> Te 25.55995000 1.13515723 1.34927500
>> >>> Te 25.55995000 -1.13515723 -1.34927500
>> >>> Ir 21.62765000 3.40547170 0.00000000
>> >>> Te 23.59380000 -2.27031446 1.34927500
>> >>> Te 23.59380000 2.27031446 -1.34927500
>> >>> Ir -23.59380000 -6.81094339 0.00000000
>> >>> Te -21.62765000 -5.67578616 1.34927500
>> >>> Te -21.62765000 5.67578616 -1.34927500
>> >>> Ir -25.55995000 -3.40547170 0.00000000
>> >>> Te -23.59380000 4.54062893 1.34927500
>> >>> Te -23.59380000 -4.54062893 -1.34927500
>> >>> Ir -23.59380000 0.00000000 0.00000000
>> >>> Te -21.62765000 1.13515723 1.34927500
>> >>> Te -21.62765000 -1.13515723 -1.34927500
>> >>> Ir -25.55995000 3.40547170 0.00000000
>> >>> Te -23.59380000 -2.27031446 1.34927500
>> >>> Te -23.59380000 2.27031446 -1.34927500
>> >>> Ir -19.66150000 -6.81094339 0.00000000
>> >>> Te -17.69535000 -5.67578616 1.34927500
>> >>> Te -17.69535000 5.67578616 -1.34927500
>> >>> Ir -21.62765000 -3.40547170 0.00000000
>> >>> Te -19.66150000 4.54062893 1.34927500
>> >>> Te -19.66150000 -4.54062893 -1.34927500
>> >>> Ir -19.66150000 0.00000000 0.00000000
>> >>> Te -17.69535000 1.13515723 1.34927500
>> >>> Te -17.69535000 -1.13515723 -1.34927500
>> >>> Ir -21.62765000 3.40547170 0.00000000
>> >>> Te -19.66150000 -2.27031446 1.34927500
>> >>> Te -19.66150000 2.27031446 -1.34927500
>> >>> Ir -15.72920000 -6.81094339 0.00000000
>> >>> Te -13.76305000 -5.67578616 1.34927500
>> >>> Te -13.76305000 5.67578616 -1.34927500
>> >>> Ir -17.69535000 -3.40547170 0.00000000
>> >>> Te -15.72920000 4.54062893 1.34927500
>> >>> Te -15.72920000 -4.54062893 -1.34927500
>> >>> Ir -15.72920000 0.00000000 0.00000000
>> >>> Te -13.76305000 1.13515723 1.34927500
>> >>> Te -13.76305000 -1.13515723 -1.34927500
>> >>> Ir -17.69535000 3.40547170 0.00000000
>> >>> Te -15.72920000 -2.27031446 1.34927500
>> >>> Te -15.72920000 2.27031446 -1.34927500
>> >>> Ir -11.79690000 -6.81094339 0.00000000
>> >>> Te -9.83075000 -5.67578616 1.34927500
>> >>> Te -9.83075000 5.67578616 -1.34927500
>> >>> Ir -13.76305000 -3.40547170 0.00000000
>> >>> Te -11.79690000 4.54062893 1.34927500
>> >>> Te -11.79690000 -4.54062893 -1.34927500
>> >>> Ir -11.79690000 0.00000000 0.00000000
>> >>> Te -9.83075000 1.13515723 1.34927500
>> >>> Te -9.83075000 -1.13515723 -1.34927500
>> >>> Ir -13.76305000 3.40547170 0.00000000
>> >>> Te -11.79690000 -2.27031446 1.34927500
>> >>> Te -11.79690000 2.27031446 -1.34927500
>> >>> Ir -7.86460000 -6.81094339 0.00000000
>> >>> Te -5.89845000 -5.67578616 1.34927500
>> >>> Te -5.89845000 5.67578616 -1.34927500
>> >>> Ir -9.83075000 -3.40547170 0.00000000
>> >>> Te -7.86460000 4.54062893 1.34927500
>> >>> Te -7.86460000 -4.54062893 -1.34927500
>> >>> Ir -7.86460000 0.00000000 0.00000000
>> >>> Te -5.89845000 1.13515723 1.34927500
>> >>> Te -5.89845000 -1.13515723 -1.34927500
>> >>> Ir -9.83075000 3.40547170 0.00000000
>> >>> Te -7.86460000 -2.27031446 1.34927500
>> >>> Te -7.86460000 2.27031446 -1.34927500
>> >>> Ir -3.93230000 -6.81094339 0.00000000
>> >>> Te -1.96615000 -5.67578616 1.34927500
>> >>> Te -1.96615000 5.67578616 -1.34927500
>> >>> Ir -5.89845000 -3.40547170 0.00000000
>> >>> Te -3.93230000 4.54062893 1.34927500
>> >>> Te -3.93230000 -4.54062893 -1.34927500
>> >>> Ir -3.93230000 0.00000000 0.00000000
>> >>> Te -1.96615000 1.13515723 1.34927500
>> >>> Te -1.96615000 -1.13515723 -1.34927500
>> >>> Ir -5.89845000 3.40547170 0.00000000
>> >>> Te -3.93230000 -2.27031446 1.34927500
>> >>> Te -3.93230000 2.27031446 -1.34927500
>> >>> Pb 0.00000000 0.00000000 3.210853292
>> >>> Pb 3.93230000 0.00000000 3.210853292
>> >>> K_POINTS automatic
>> >>> 2 8 1 0 0 0
>>
>>
>
> --
>
>
>
>
> Best wishes
>
> Ms. Rekha
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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