[Q-e-developers] [Pw_forum] nscf with a non-integer divided number of pools

[Samuel Poncé]

Dear QE developers,

Using the latest version of the QE trunk (r 12199), I noticed that if I run
an nscf calculation
with a number of processor smaller than the total number of k-points but
not a multiple of it it crashes with

     stopping ...
     Error in routine diropn (10):
     can't open a connected unit
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I have 216 k-points.

I did
mpirun -np 120 $PW -npool 120 < nscf.in

If I do instead
mpirun -np 72 $PW -npool 72 < nscf.in

It works perfectly.

Although I perfectly understand that 120 cores leads to a clear load
imbalance, it should still be possible to run it (I guess).

If I recall correctly, this was working before (I might be wrong)?

If it is not suppose to be working, it might be nice to have a error
message similar to the one you get if you use more cpu than k-points.

Best,

Samuel.

-- 

------------------------------------------------------------------------------------------------
    Dr. Samuel Poncé
    Department of Materials
    University of Oxford
    Parks Road
    Oxford OX1 3PH, UK

    Phone: +44 1865 612789
    email: samuel.ponce at materials.ox.ac.uk  <fabio.caruso at materials.ox.ac.uk>
    web: http://giustino.materials.ox.ac.uk/index.php/Site/SamuelPonc%e9
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