[gmx-users] Gromacs and Gcc5.2
Barnett, James W
jbarnet4 at tulane.edu
Sat Oct 3 06:13:58 CEST 2015
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,
> /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]
> 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
341-B Lindy Boggs Center for Energy and Biotechnology
6823 St. Charles Ave
New Orleans, Louisiana 70118-5674
jbarnet4 at tulane.ed
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