[gmx-users] Installation

[Kevin Boyd]

Hi Alex,

I think by default cmake selects the first C-compiler it runs across
while searching, and the cmake default search path may not coincide
with the order of your environmental PATH variable, so  when you  have
multiple versions it might not select the one you want. You can
manually set the C and C++ compilers using
-DCMAKE_C_COMPILER=/path/to/ccompiler and
-DCMAKE_CXX_COMPILER=/path/to/c++/compiler in the cmake command and
specifying the path to the executable.

See the installation instructions for more details.
http://manual.gromacs.org/documentation/2018/install-guide/index.html

In the past I've also run into issues with cmake selecting the wrong
compiler libraries as well as the executables (which unfortunately
only manifested during compile-time, so were harder to figure out), so
let me know if you have further issues.

Kevin

On Sat, Mar 31, 2018 at 8:07 PM, Alex <alexanderwien2k at gmail.com> wrote:
> Dear all,
>
> I am trying to install gromacs2018.1 locally in a cluster, I have already
> installed again locally the openmpi-2.1.1 and gcc-4.9.4, and even invoking
> the
> ~mpicc --version (or gcc --version) gives gcc (GCC) 4.9.4 which is what I
> have installed and fine, but when I invoke
>
> ~ cmake .. -DGMX_MPI=ON -DGMX_FFT_LIBRARY=mkl -DREGRESSIONTEST_PATH=ON
> -DCMAKE_INSTALL_PREFIX=/home/alex54/.local/gromacs-2018.1
>
> it starts with these line:
> -- The C compiler identification is GNU 4.4.7
> -- The CXX compiler identification is GNU 4.4.7
> .....
>
> And then failed with below error
> CMake Error at cmake/gmxTestCXX11.cmake:135 (message):
>   GROMACS requires version 4.8.1 or later of the GNU C++ compiler for.
>
> Complaining about the 4.8.1 version of gcc, but I have already a newer
> version.
>
> I have also the camke in version 3.11.0 in my machine.
>
> Any help would be highly appreciated.
>
> Regards,
> Alex
> --
> 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 gmx-users-request at gromacs.org.