Hi Marks, Thank you very much for your reply. I am using Wien2k_09.2 version and I have used the following OPTIONS file for MPI compilation. I would like to mention that MPI works fine when I tested with an 8 atom system.
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback current:FPOPT:$(FOPT) current:LDFLAGS:-L/sw/pkg/mkl/10.0/lib/em64t/ current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -liomp5 -lsvml -lpthread current:RP_LIBS:-L/sw/pkg/mkl/10.0/lib/em64t/ -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -L/home/eishfh/fftw-2.1.5-gcc/lib -lfftw_mpi -lfftw -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -liomp5 -lsvml -lpthread current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Thanks, Fhokrul > Date: Thu, 28 Jan 2010 07:16:37 -0600 > From: L-marks at northwestern.edu > To: wien at zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] MPI segmentation fault > > What version of mpi are you using -- please be specific including the release. > > 2010/1/28 Md. Fhokrul Islam <fislam at hotmail.com>: > > Dear Wien2k users, > > > > I am trying to do a surface supercell calculation with 96 atoms (1 > > k-point) using MPI. I have > > used 8 processors for this job but it crashes in 1st cycle with an error > > message: > > > > mpirun noticed that process rank 7 with PID 6532 on node mn003.mpi exited on > > signal 11 (Segmentation fault). > > > > Since many of you have experience in running large systems with MPI, I am > > wondering if > > anyone can suggest me how to fix this problem. > > > > > > Thanks, > > Fhokrul > > > > ________________________________ > > Hotmail: Powerful Free email with security by Microsoft. Get it now. > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > > > -- > Laurence Marks > Department of Materials Science and Engineering > MSE Rm 2036 Cook Hall > 2220 N Campus Drive > Northwestern University > Evanston, IL 60208, USA > Tel: (847) 491-3996 Fax: (847) 491-7820 > email: L-marks at northwestern dot edu > Web: www.numis.northwestern.edu > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ > Electron crystallography is the branch of science that uses electron > scattering and imaging to study the structure of matter. > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _________________________________________________________________ Hotmail: Trusted email with powerful SPAM protection. https://signup.live.com/signup.aspx?id=60969 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100128/6b262f82/attachment.htm>