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 Ver?ssimo 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 > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140518/6d0a5dff/attachment.html
