[Pw_forum] Parallel bandstructure calculations
Nicki Frank Hinsche
nicvok at freenet.de
Mon Aug 23 16:32:13 CEST 2010
Hi there,
I am currently doing calculations of iso-energy surfaces on doped
semiconductors. Therefore I generate with an external program a quite
big k-point mesh for which I want to determine the eigenvalues and
later on construct the iso-energy surface with a tetrahedron method.
My problem is the running time of the bandstructure calculation.
The size of the unit (super)-cells is in the order of 30-50 atoms,
containing 1 or 2 different atomic species. For k-points in the order
of 4000-6000 the eigenvalues have to be calculated (most often around
50-100 ev's for each k-point).
After the scf-calculation is done quite fast, I am running the nscf
bandstructure calc. with the command
mpirun -np 32 pw.x -npool 4 -diag 16
but the calculation isn't done parallel, as the output says:
Parallel version (MPI), running on 32 processors
K-points division: npool = 4
R & G space division: proc/pool = 8
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a serial algorithm will be used
due to this, the calculation runs much longer than 72 hours...to long
for me and our cluster system
So is there a possibility to parallelize the bandstructure calculation
efficiently and to reduce tje calculation time?
thanks in advance,
Nicki
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Nicki Frank Hinsche, Dipl. Phys.
Institute of physics - Theoretical physics,
Martin-Luther-University Halle-Wittenberg,
Von-Seckendorff-Platz 1, Room 1.07
D-06120 Halle/Saale, Germany
Tel.: ++49 345 5525462
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Fellow of the International Max Planck Re-
search School-MPI for Microstructure Physics
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