[QE-users] Error on k dividi et impera
Lorenzo Monacelli
lorenzo.monacelli at roma1.infn.it
Wed Dec 18 12:00:42 CET 2019
Dear Paolo,
Here I attach the input.
I made several trials, the error is given even if I reduce to 54 the
npool, but if I use npool = 24 it runs without problems.
I was submitting the calculation on 4 nodes of the MARCONI KNL partition
(68 cores per node).
So for now it is ok, as the parallelization is still good with this
setup, however it is a strange behaviour
Lorenzo
On 18/12/19 11:46, Paolo Giannozzi wrote
> Very strange. Can you please provide the input data?
>
> Paolo
>
> On Wed, Dec 18, 2019 at 8:04 AM Lorenzo Monacelli
> <lorenzo.monacelli at roma1.infn.it
> <mailto:lorenzo.monacelli at roma1.infn.it>> wrote:
>
> Dear QE user list,
>
> I'm facing the error when using n_pool parallelization that says that
> some processor has no k-point.
>
> I learned this error appears when the number of n_pool in the
> parallelization is not a good divisor of the total number of
> k-points in
> a calculation.
>
> However, in this nscf calculation I'm running I have 216 K points and
> I'm using 216 processors with npool = 108 (see the output)
>
> So I assume each pool should process 2 k points (I have no symmetry).
>
> However, the calculation stops with the error in the subroutine
> divide_et_impera related on the k point division.
>
> Is there some other constraint in the use of npool that I am not
> aware of?
>
> Bests,
>
> Lorenzo Monacelli
>
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
> (www.max-centre.eu/quantum-espresso
> <http://www.max-centre.eu/quantum-espresso>)
> users mailing list users at lists.quantum-espresso.org
> <mailto:users at lists.quantum-espresso.org>
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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
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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&CONTROL
verbosity = 'high'
calculation = "bands"
wf_collect = .true.
prefix = "1"
/
&SYSTEM
ecutwfc = 60
ecutrho = 240
occupations = 'smearing'
degauss = 0.03
smearing = 'mv'
input_dft = 'tb09'
ntyp = 1
nat = 768
ibrav = 0
/
&ELECTRONS
conv_thr = 1e-07
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
H 1.008 H.bare.upf
K_POINTS crystal
216
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CELL_PARAMETERS angstrom
5.6138624060946754 0.1307023754439006 -9.7041744549462567
-0.2037299218984453 9.9809572979272474 -0.0000000000000000
5.6138624060946816 0.1307023754439006 9.7041744549462496
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