[DFTB-Plus-User] compile question

[Mani Farjam]

Dear Bálint,

thanks for the reply. It is less complicated to use the available binary. It is noticeably faster on my system of two cores, perhaps twice as fast. Very useful.

Best regards,

Mani


----- Original Message -----
Dear Mani,

> I have compiled the code using gfortran and the file make.x86_64-linux-gfortran, which produced a serial executable. To get the parallel executable I added -fopenmp switch to the compile and link options. It did compile, but doesn't run, stopping immediately with 'segmentation fault' message. Could anyone give me a hint on compiling with openmp?

 Segfault could have many reasons. One possibility is, your stack size
is limited in the shell, where you execute DFTB+. Try to set it to
unlimited (e.g. 'ulimit -s unlimited' in BASH). Otherwise, it is hard to
say.

  Also, please note, that for middle and large size systems DFTB+ spends
around 95% of the time in the diagonalization. So, the win in OpenMP
parallalization of the DFTB+ code is almost negligible compared to the
linkage of a multithreaded LAPACK/BLAS library.

  In doubt, just use the binaries available on the website.

  Viele Grüße

   Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/



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