[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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