[Pw_forum] Off-topic: parallel compilation

[Marcos Veríssimo Alves]

Dear Pang and Paolo,

Thanks a lot for your comments. Since this is likely not a problem of the
32-bit integers, I suppose I'll have to resort to a HPC facility then. Back
to re-compiling espresso with the 32-bit interface :)

Best regards,

Marcos


On Sun, May 18, 2014 at 12:25 PM, Paolo Giannozzi
<paolo.giannozzi at uniud.it>wrote:

> IMHO the most likely reason for the crash is insufficient memory,
> not insufficient size of 32-bit integers. A few occurrences of the
> latter have been encountered and fixed in the past, but only on
> very large cells
>
> P.
>
> On Sun, 2014-05-18 at 11:10 -0300, Marcos Veríssimo Alves wrote:
> > Hi all,
> >
> >
> > This is a bit off-topic, but I'm sure there will be many knowledgeable
> > people around. It's related to the parallel compilation of QE.
> >
> >
> > I'm trying to run HSE calculations for a 71-atom silicene sheet, using
> > Espresso compiled with ifort (composerxe), mpich2 and intel mkl
> > included in this version of the compiler. Mpich 2 is compiled using
> > gcc/ifort.
> >
> >
> > All goes well in the scf part until it gets to the hybrid functional
> > calculation. Then it crashes with an mpi error (Bad termination, code
> > 9) which the mpi faq says is usually due to the fact that there is a
> > segmentation fault in the code, not in mpi.  They also state that this
> > is usually a segmentation fault.
> >
> >
> > I wonder if anyone has run HSE calculations for systems as large as
> > this, and if they have run into this problem.
> >
> >
> > One possibility that came to my mind is that, if this is a
> > segmentation fault, maybe 4-byte integers are not large enough to
> > address all the indexes of the arrays allocated in the hybrid
> > functional part of the calculation. I tried to compile QE with 8-byte
> > integers but I get an mpi error, which I suppose is due to integers
> > being compiled with 4-byte integers on the C side of the compilation.
> >
> >
> > So, I have two questions:
> >
> >
> > 1) Is there any way of compiling Mpich 2 with 8-byte integers using
> > gcc?
> >
> >
> > 2) If the parallel part were carried out with OpenMP instead of Mpich
> > (I have 32 cores in the same node of the computer I'm running the
> > calculation), perhaps this could be a workaround for this problem. Is
> > it possible to compile QE in parallel mode using only OpenMP and MKL?
> > If yes, what options would need to be set for either configure or
> > make.sys directly? Configure already detects the mpi environment, and
> > sets make.sys to compile QE using it.
> >
> >
> > Any help would be greatly appreciated, and I would gladly supply the
> > input file along with the pseudo I am using (from the QE database) if
> > the developers would like to run tests on it.
> >
> >
> > Best regards,
> >
> >
> > Marcos
> >
> >
> > _______________________________________________
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>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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