[gmx-users] Unable to install gromacs

[Mark Abraham]

Hi,
Seems Rahul just asked this question. As Dan said to him, normally you
don't need MPI for running mdrun on a workstation. If you do, get the
standard OpenMPI ubuntu package. Then, you can just configure GROMACS with
-DGMX_MPI=on and everything will be detected.

BTW, there should never be executable code installed in /usr/share, so
don't do that or expect that.

Mark

On Fri, Feb 6, 2015 at 11:03 AM, Seera Suryanarayana <palusoori at gmail.com>
wrote:

> Dear Gromacs Users
>
> We have been trying to install gromacs-5.0.4 on ubuntu 14.04 work station.
> We have installed all the prerequisites for the gromacs and whenever
> exicuting the cmake .. we got following error.
>
> - The C compiler identification is unknown
> -- The CXX compiler identification is unknown
> CMake Error at CMakeLists.txt:45 (project):
>   The CMAKE_C_COMPILER:
>
>     /usr/share/openmpi/mpicc
>
>   is not a full path to an existing compiler tool.
>
>   Tell CMake where to find the compiler by setting either the environment
>   variable "CC" or the CMake cache entry CMAKE_C_COMPILER to the full path
> to
>   the compiler, or to the compiler name if it is in the PATH.
>
>
> CMake Error at CMakeLists.txt:45 (project):
>   The CMAKE_CXX_COMPILER:
>
>     /usr/share/openmpi/mpicxx
>
>   is not a full path to an existing compiler tool.
>
>   Tell CMake where to find the compiler by setting either the environment
>   variable "CXX" or the CMake cache entry CMAKE_CXX_COMPILER to the full
> path
>   to the compiler, or to the compiler name if it is in the PATH.
>
>
> -- Configuring incomplete, errors occurred!
> See also
>
> "/home/rahul/Software/Gromacs/gromacs-5.0.4/build-gromacs/CMakeFiles/CMakeOutput.log".
> See also
> "/home/rahul/Software/Gromacs/gromacs-5.0.4/build-gromacs/CMakeFiles
> /CMakeError.log".
>
> We didn't get what the error meaning. Kindly help us to overcome from the
> above mentioned error.
>
> Thanks in advance
>
> Surya
> Graduate student
> India.
> --
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