On Fri, 2014-08-22 at 17:39 -0400, Filipe Camargo Dalmatti Alves Lima wrote:
> We then manually changed the make.sys file from > LD = /bgsys/drivers/ppcfloor/comm/xl.ndebug/bin/mpixlf90_r > to > LD = /bgsys/drivers/ppcfloor/comm/xl/bin/mpixlf90_r you find in install/README.CINECA_fermi at point 3) the explanation of the "ndebug" stuff. Apparently it is not present in your system. > Next, we encountered issues with some OMP lines in the files: > Modules/tsvdw.f90 > and > Modules/mm_dispersion.f90 The compilers on BG machines yield very frequently OpenMP-related errors, sometimes for no obvious reasons. The BG/Q in CINECA (Bologna) does not yield such errors. > The errors all relate to the REDUCTION clause of omp lines. [...] > To eliminate these errors, we disabled omp at those lines by deleting > the omp commands. However, we would prefer to use the full capacity > of omp, and we are unsure if we may accidentally interfere other > aspects of the code by removing this. if you just disable OpenMP in those two parts, there will be: - no effect at all, if you do not use Van der Waals corrections - a hard-to-quantify but presumably small loss in performance, if you do P. > > Regards, > > > Filipe and Paul Whitford > > > -- > _________________________________________ > Filipe Camargo Dalmatti Alves Lima > PhD Student > University of S?o Paulo, Physics Institute, Materials Physics > Department, Nanomol Group, Brazil. > Phones: (11) 3091-6881 (USP) > (11) 97408-2755 (Vivo) > > _______________________________________________ > 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
