[gpaw-users] diagonalize_full_hamiltonian: Assertion error assert bd.comm.size == nprow * npcol

[Trevor Hardcastle]

Hi all,

Brand new GPAW! user here. I'm trying to get a basic EEL spectrum for N-doped graphene using gpaw/0.11.0.12151. The calculation works fine when using 16 cores, but fails when I try with 32 cores. The exact same .py script was used in both cases:


*******************************************************************************************************
from __future__ import print_function
import numpy as np
from ase import Atoms
from ase.parallel import paropen
from gpaw import GPAW, FermiDirac, PW
from gpaw.response.df import DielectricFunction

graphene = Atoms('C7N',

              scaled_positions =     [(0.8333333333333334,   0.1666666666666666,   0.5000000000000000),
                                      (0.8333333333333334,   0.6666666666666669,   0.5000000000000000),
                                      (0.3333333333333332,   0.1666666666666666,   0.5000000000000000),
                                      (0.1666666666666663,   0.3333333333333329,   0.5000000000000000),
                                      (0.6666666666666672,   0.8333333333333337,   0.5000000000000000),
                                      (0.1666666666666664,   0.8333333333333339,   0.5000000000000000),
                                      (0.3333333333333334,   0.6666666666666667,   0.5000000000000000),
                                      (0.6666666666666667,   0.3333333333333334,   0.5000000000000000)],

              pbc=(1, 1, 1),

              cell=[(4.260844986619441,     -2.460000000000003,       0.000000000000000),
                    (-0.000000000000000,      4.920000000000004,       0.000000000000000),
                    (0.000000000000000,       0.000000000000000,       10.000000000000000)]
            )


calc = GPAW(mode=PW(100),
            nbands=60,
            basis='dzp',
            eigensolver='rmm-diis',
            xc='LDA',
            kpts=(5, 5, 1),
            txt='graphene_1.txt')

graphene.set_calculator(calc)
graphene.get_potential_energy()

calc.set(kpts=(20, 20, 1), fixdensity=True)
calc.set(fixdensity=True)
graphene.get_potential_energy()

calc.diagonalize_full_hamiltonian(nbands=60)
calc.write('graphene.gpw', 'all')

df = DielectricFunction(calc='graphene.gpw',
                              domega0=0.01,
                              eta=0.3,
                              ecut=20,
                              txt='G_to_G.txt')

q_c = [0.0, 0.0, 0.0]

df.get_eels_spectrum(q_c=q_c, filename='G_to_G_EELS.csv')
*******************************************************************************************************

When I run this on 32 cores, I get these assertion errors:


*         AssertionError
    calc.diagonalize_full_hamiltonian(nbands=60)
"assert bd.comm.size == nprow * npcol" on line 746 of $HOME/gpaw/0.11.0.12151/lib/python2.7/site-packages/gpaw/wavefunctions/pw.py


*         GPAW CLEANUP (node 23): <type 'exceptions.AssertionError'> occurred.  Calling MPI_Abort!
  File "/home/ufaserv1_g/pretha/soft/gpaw/0.11.0.12151/lib/python2.7/site-packages/gpaw/paw.py", line 1000, in diagonalize_full_hamiltonian
    nbands, scalapack)


What exactly are the quantities "bd.comm.size", "nprow" and "npcol", and how can I avoid encountering these errors?  I'm using the ARC2 machine at Leeds University: https://hec.wiki.leeds.ac.uk/bin/view/Documentation/WebHome

Many thanks in advance for any tips.

Trevor

************************
Dr. Trevor P. Hardcastle
EPSRC Doctoral Prize Fellow
Room B20.C
Engineering Building
Institute for Materials Research
University of Leeds
LS2 9JT, United Kingdom
t.p.hardcastle at leeds.ac.uk<mailto:t.p.hardcastle at leeds.ac.uk>
************************

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