[Pw_forum] inconsistent number of sticks

[Paolo Giannozzi]

It works for me on 16 processors:

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         240     169     46                45775    27239    3856
     Max         242     170     47                45784    27274    3869
     Sum        3853    2713    745               732455   436189   61805

     Dense  grid:   732455 G-vectors     FFT dimensions: (  75,  75, 288)
     Smooth grid:   436189 G-vectors     FFT dimensions: (  64,  64, 243)

Paolo

On Tue, Jun 7, 2016 at 5:01 PM, वैभव कावरे <vaibhav.kaware at gmail.com> wrote:
> Dear all,
>
> I am trying to calculate all electron charge densities for Bader charge
> calculation.
> Since QE 5.1.1 (which I was using till now) does not have the all electron
> charge density
> option in it pp.x, I have switched to the latest version QE 5.4.0.
>
> I could compile 5.4.0 without any errors using the ./configure , make all
> routine.
>
> However, when I try to run the new compilation, it throws error:
> (Input file cuvac.2.scf.in is attached with the mail)
>
> -----------------------------------------------------------------------------------------------------------------------------------------------------------
> [vaibhav at dhrupad test]$ /opt/intel/mpi-rt/4.1.0/intel64/bin/mpiexec -np 16
> /home/vaibhav/opt/QE/5.4.0/espresso-5.4.0/bin/pw.x -inp cuvac.2.scf.in
>
>
>      Program PWSCF v.5.4.0 starts on  7Jun2016 at 19:16:45
>
>      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/quote
>
>      Parallel version (MPI), running on    16 processors
>      R & G space division:  proc/nbgrp/npool/nimage =      16
>      Reading input from cuvac.2.scf.in
> Warning: card &IONS ignored
> Warning: card / ignored
> Warning: card &CELL ignored
> Warning: card / ignored
>
>      Current dimensions of program PWSCF are:
>      Max number of different atomic species (ntypx) = 10
>      Max number of k-points (npk) =  40000
>      Max angular momentum in pseudopotentials (lmaxx) =  3
>      Presently no symmetry can be used with electric field
>
>
>      IMPORTANT: XC functional enforced from input :
>      Exchange-correlation      = VDW-DF ( 1  4  4  0 1 0)
>      Any further DFT definition will be discarded
>      Please, verify this is what you really want
>
>                file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s)  2P
> renormalized
>                file H.pbe-kjpaw_psl.0.1.UPF: wavefunction(s)  1S
> renormalized
>
>      Subspace diagonalization in iterative solution of the eigenvalue
> problem:
>      one sub-group per band group will be used
>      scalapack distributed-memory algorithm (size of sub-group:  2*  2
> procs)
>
>   *                      1  *                      4  /=
> 4
>   *                      2  *                      4  /=
> 4
>
> application called MPI_Abort(MPI_COMM_WORLD, 7) - process 12
> application called MPI_Abort(MPI_COMM_WORLD, 7) - process 11
> application called MPI_Abort(MPI_COMM_WORLD, 7) - process 8
>
>
>
>
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine  fft_dlay_set (7):
>       inconsistent number of sticks
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
> -----------------------------------------------------------------------------------------------------------------------------------------------------------
>
> I run this same example with 5.1.1, and it runs smooth. (Rather, I chose the
> one that ran smooth with
> 5.1.1).
>
> Is it a mesh related problem?
> http://www.democritos.it/pipermail/pw_forum/2005-January/001876.html
>
> I wonder why it works fine in 5.1.1 but not in 5.4.0.
>
> I tried increasing the mesh values as nr1 = 144 , nr2 = 144 , nr3 = 288
> in accordance with:
> http://www.democritos.it/pipermail/pw_forum/2011-April/020055.html
>
> but it did not help.
>
> Any and all help would be greatly appreciated.
>
> Thank you.
>
> --
>
> Vaibhav V. Kaware
> c/o Dr. Kavita Joshi
> CSIR-National Chemical Laboratory
> Dr. Homi Bhabha Road
> Pune 411 008
> India
>
>
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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