On Fri, 2015-10-02 at 09:57 +0200, Nicolas Cheron wrote: > Dear all, > > I am wondering if there is an official statement regarding compiling > Gromacs with gcc5.2.0 (or any gcc from the 5.x branch). Is it recommended > or not? Should we expect improvements?
I don't think there is an official statement other than that versions 4.7 and above are required. I use 5.2.0 on several systems without any problems. I know that more recent gcc versions have better SIMD support, so if you're upgrading from 4.8 series you should see improvements. > I have tried quickly some small > benchmarks (with Gromacs 4.6.3 and Gromacs 5.1) and found improvement on > ns/day between 1 and 3% (with respect to gcc4.8.5). > > Also, during compilation I get several warnings such as: > > In file included from /usr/local/openmpi-gnu/include/mpi.h:253:0, > from > /home2/ncheron/Programs/gromacs-5.1/src/gromacs/utility/gmxmpi.h:59, > from > /home2/ncheron/Programs/gromacs > -5.1/src/gromacs/legacyheaders/types/commrec.h:45, > from > /home2/ncheron/Programs/gromacs-5.1/src/gromacs/legacyheaders/gmx_ga2la.h:40, > from > /home2/ncheron/Programs/gromacs > -5.1/src/gromacs/domdec/domdec_constraints.cpp:55: > /usr/local/openmpi-gnu/include/mpi_portable_platform.h:374:34: warning: > invalid suffix on literal; C++11 requires a space between literal and > string macro [-Wliteral-suffix] > > _STRINGIFY(__GNUC__)"."_STRINGIFY(__GNUC_MINOR__)"."_STRINGIFY(__GNUC_PATCHLEV > EL__) > > I don't think it is relevant and I am not worried about it, but just wanted > to check with you. It looks like to me the warning is generated from your OpenMPI library that GROMACS links to and not GROMACS itself. I suggest updating OpenMPI to the latest version and compiling with GCC 5.2 as well. -- James “Wes” Barnett, Ph.D. Candidate Louisiana Board of Regents Fellow Chemical and Biomolecular Engineering Tulane University 341-B Lindy Boggs Center for Energy and Biotechnology 6823 St. Charles Ave New Orleans, Louisiana 70118-5674 [email protected] -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
