[QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine divide_et_impera (1):

Michal Krompiec michal.krompiec at gmail.com
Mon May 4 13:04:48 CEST 2020


Dear Abdulla,
No need to run on 1 processor. The error is caused by the fact that
the number of k-points (1) is not divisible by the number of MPI pools
(4 in your case). Run with -npool 1 instead of -npool 4.
Best,
Michal Krompiec
Merck KGaA

On Mon, 4 May 2020 at 11:59, Offermans Willem <willem.offermans at vito.be> wrote:
>
> Dear Abdulla and Quantum Espresso friend,
>
> From the error message you showed I got the impression that there is something wrong in the way
> you run mpi. If you run parallel along kpoints (111), then some nodes will be workless.
>
> Run on 1 processor (not parallel) and the error message might disappear.
>
> If I recall correctly, you can also run in parallel along the bands. That might be an alternative, if you insist on running in parallel.
>
>
>
> > On 3 May 2020, at 23:21, Abdulla Bin Afif <abdulla.binafif at ntnu.no> wrote:
> >
> > Hi QE community members,
> >
> >
> > When I conduct scf calculation on an organometallic TMA (trimethylaluminium), it shows an error.
> >
> > For molecules we consider Kpoints 11100, with this its gives  the below error and when the Kpoints are changed to 33300 there is no error, I am not sure why it’s not working with 111000.
> >
> > I have a considered TMA compound  inside a unit cell of 15A.
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      Error in routine divide_et_impera (1):
> >      some nodes have no k-points
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > &CONTROL
> >   calculation = 'scf',
> >   outdir = '.',
> >   prefix = 'calc',
> >   pseudo_dir = '.',
> >   tprnfor = .true.,
> >   tstress = .true.,
> > /
> > &SYSTEM
> >   degauss =   0.00734986475817d0,
> >   ecutrho =   367.493237909d0,
> >   ecutwfc =   36.7493237909d0,
> >   ibrav=1,
> >   celldm(1)=28.3459,
> >   nat = 13,
> >   ntyp = 3,
> >   occupations = 'smearing',
> >   smearing = 'cold',
> >   input_dft='PBE',
> > /
> > &ELECTRONS
> >   diagonalization='david',
> >   conv_thr=7.34986475817e-07,
> >   mixing_mode='plain',
> >   electron_maxstep=100,
> >   mixing_beta=0.7d0,
> > /
> > ATOMIC_SPECIES
> > Al     26.98154 Al.UPF,
> > C      12.011 C.UPF,
> > H      1.00794 H.UPF,
> > ATOMIC_POSITIONS {crystal}
> > Al           0.5344800000       0.5466800000       0.5342700000
> > C            0.4242100000       0.6103500000       0.5344500000
> > C            0.6447600000       0.6103500000       0.5344500000
> > C            0.5344800000       0.4193500000       0.5344500000
> > H            0.4032300000       0.6226500000       0.4659700000
> > H            0.3735600000       0.5709800000       0.5685900000
> > H            0.4329000000       0.6737500000       0.5688800000
> > H            0.6657400000       0.6222700000       0.6029900000
> > H            0.6954000000       0.5711800000       0.5000900000
> > H            0.6360700000       0.6739400000       0.5003700000
> > H            0.5343200000       0.3950300000       0.4659700000
> > H            0.5939000000       0.3951800000       0.5685900000
> > H            0.4752400000       0.3951800000       0.5688800000
> > K_POINTS (automatic)
> > 1 1 1 0 0 0
> >
> >
> > Output
> >
> > 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);
> >          "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
> >           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 & OpenMP), running on      24 processor cores
> >      Number of MPI processes:                24
> >      Threads/MPI process:                     1
> >
> >      MPI processes distributed on     1 nodes
> >      K-points division:     npool     =       4
> >      R & G space division:  proc/nbgrp/npool/nimage =       6
> >      Waiting for input...
> >      Reading input from standard input
> >
> >      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
> >
> >      IMPORTANT: XC functional enforced from input :
> >      Exchange-correlation      = PBE ( 1  4  3  4 0 0)
> >      Using LIBXC version       =    4   3   4
> >      Any further DFT definition will be discarded
> >      Please, verify this is what you really want
> >
> >
> >      Subspace diagonalization in iterative solution of the eigenvalue problem:
> >      a serial algorithm will be used
> >
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      Error in routine divide_et_impera (1):
> >      some nodes have no k-points
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> >      stopping ...
> >
> >
> > Thanks and Regards,
> >
> > Abdulla Bin Afif
> > Ph.D. Candidate
> > Norwegian University of Science and Technology (NTNU)
> > MTP - Department of Mechanical and Industrial Engineering
> > Richard Birkelandsvei 2b
> > NO-7491 Trondheim. Norway
> >
> > Email: abdulla.binafif at ntnu.no
> > Mobil: +47 41348358
> >
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