[gpaw-users] ScaLAPACK and parallelization ove bands

[Sami Auvinen]

Hello,

Could you help me with parallelization in GPAW? I try to run calculation on (TiO2)38 cluster, with no periodic boundary conditions using only a single k-point. Due to quite large cluster size I try to run it by using parallelization over bands and ScaLAPACK, by setting up the calculator in following way:

calculon = GPAW(gpts=(160,148,168),
                xc='PBE',
                spinpol=False,
                txt=name+'.txt',
                occupations=FermiDirac(width=0),
                eigensolver='cg',
                nbands=688,
                convergence={'bands':-10},
                mixer=Mixer(beta=0.14, nmaxold=14, weight=50.0),
                maxiter=200,
                parallel={'band': 16, 'sl_default': (6,6,16)})

I wanted to run it with 256 prosessors but I end up with error message:

AssertionError
GPAW CLEANUP (node 169): <type 'exceptions.AssertionError'> occurred.  Calling MPI_Abort!
    basis_functions, density, hamiltonian, spos_ac)
  File "/fs/local/linux26_x86_64/appl/nano/gpaw/0.7/lib/python/gpaw/wavefunctions.py", line 974, in initialize_wave_functions_from_basis_functions
    assert self.band_comm.size == 1

What did I do wrong? If I run it without parallel-key word, it works fine (but little bit slowly). I used GPAW version 0.7.6386M with ASE version 3.4.0.1575.

   -Sami Auvinen


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 Sami Auvinen, M.Sc.
 Lappeenranta University of Technology
 Faculty of Technology
 Department of Mathematics and Physics
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