[Pw_forum] projwfc.x crashes for large cases

[Paolo Giannozzi]

The error you have might be due to insufficient memory, but projwfc.x does
not (or should not) require more memory than the corresponding scf
calculation. Please provide your scf input (if it doesn't take a week to
run)

Paolo

On Thu, Oct 26, 2017 at 2:14 PM, Martin Gmitra <martin.gmitra at gmail.com>
wrote:

> Dear QE users,
>
> I would like to calculate partial charges for band structure using
> projwfc.x. The sequence for a converged charge density is: pw.x (bands) and
> projwfc.x.
>
> I am facing crashing problem of projwfc.x in large case of 100 k-point in
> the k-path. The projwfc.x ends just with the output:
>
> Calling projwave_nc ....
>
> and mpi error: ERROR: 0031-250  task 563: Killed
>
> Is there a possibility to get more output information what causes the
> crash? (Could it be memory issue?)
>
> I am using the same parallel input options with pools (18 as there where
> 18 k-points in SCF calculations), ntg and ndiag as follows:
>
> mpiexec -np $NCPU pw.x -npool 18 -ntg 4 -ndiag 32 -input pw-bands.in
> mpiexec -np $NCPU projwfc.x -npool 18 -ntg 4 -ndiag 32 -input projwfc.in
>
> Importantly, as a test, the same sequence, pw.x (bands) and projwfc.x
> works fine just for 3 kpoints. There I had different parallel options:
> -npool 3 -ndiag 32
>
> Few more details below. Many thanks in advance for any hint,
> Martin Gmitra
> Uni Regensburg, Germany
>
>
> For the calculations I am using relativistic USPP with tefield and
> dipfield =.true., input for projwfc.x:
>
> &projwfc
>     prefix = 'ppr',
>     outdir = '/scratch/' ,
>     lsym = .FALSE.,
>     filproj = 'projwfc.dat'
>  /
>
>
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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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