up to my knowledge internal parallelization is not implemented yet projwfc and yeah, I do believe sufficient memory is quite important here.
Karim Elgammal KTH On Thu, Oct 26, 2017 at 2:14 PM, Martin Gmitra <[email protected]> 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' > / > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Thank you and Best Regards; Yours; *Karim Elgammal*
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