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
