Hey everyone, To address one part of this question, I kept track of the memory used by pwcond while working on a large system. The error below (assuming it's the same one I have) is not RAM related, or at least was not in my case. I've tried different compilers/libraries, including the ones Dr. Stewart used.
Lex Kemper Ph. D. student Department of Physics University of Florida Derek Stewart wrote: > Hi everyone, > > I am trying to do some calculations with pwcond to determine the complex > band structure for a fairly large unit cell structure (22 atoms). I am > using QE version 4.0.4 compiled with the intel compilers (ifort & icc v10.1, > mkl 10.0.4) in parallel with lam-mpi 7.1.4. I have no problem running the > scf calculation. > > However, my pwcond calculation crashes after printing out the atomic > positions and the following lines: > > k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 > > ngper, shell number = 951 256 > ngper, n2d = 951 212 > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PC Routine Line Source > Stack trace terminated abnormally. > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PC Routine Line Source > > The run was done in parallel over 10 processors. I have set the stack as > unlimited. > > Looking back through the pwscf archive, it appears that other people have > run into segmenation faults at a similar point in their calculation. It was > mentioned that pwcond performs a diagonilization over a non-symmetric matrix > that occasionally crashes. Has this issue been resolved? Also, are there > problems with larger systems for pwcond and total RAM required? > > All my parameters for the pwcond input file are similar to those used in > example12. > > Any suggestions would be greatly appreciated! > > Thanks, > > Derek > > > ################################ > Derek Stewart, Ph. D. > Scientific Computation Associate > http://www.people.cornell.edu/pages/das248/ > 250 Duffield Hall > Cornell Nanoscale Facility (CNF) > Ithaca, NY 14853 > stewart (at) cnf.cornell.edu > (607) 255-2856 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
