[Wien] Problem running WIEN2k in parallel

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Oct 11 07:45:31 CEST 2010


At least two big mistakes:

  We wrote a submission script to create the .machines file and calculate the number of processors allocated ($nprocs) on the fly and start the calculation
> with: /mpirun -np $nprocs runsp_lapw -p -ec 0.0001 -cc 0.0001/. We enabled hybrid parallelization (i.e., both k-point and MPI) in this case.

You cannot submit a shell-script (runsp_lapw) with mpi.

Your job must just call     runsp ......       and the script will call mpirun when starting lapw0/1/2 (depending on the .machines file)



> The .machines file created reads:
> 1:r1i0n0:8
> 1:r1i0n1:8
> lapw0: r1i0n0:8 r1i0n1:8
> lapw1: r1i0n0:8 r1i0n1:8
> lapw2: r1i0n0:8 r1i0n1:8
> granularity:1
> extrafine:1

Please check the UG. The lines starting with lapw1 and lapw2 must be omitted. Only the
lapw0: line     and
1:...  lines are allowed (besides granularity,extrafine or the vectorsplit line (see UG))


-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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