[gmx-users] Build-Gromacs installation error

Dan Sponseller gromacs at danpeg.com
Fri Feb 6 07:28:30 CET 2015

You might not have MPI installed on your computer (or MPICH). However, sounds like you are installing this on a personal computer. You should turn off MPI as GROMACS’ internal thread MPI is excellent. You only need to turn on MPI if you are installing this on a cluster where multiple CPUs are used on separated PCs.

If you really need external MPI, the wrapper compiler is usually called ‘mpicc’. So set all the cmake variables to this.

> On Feb 6, 2015, at 1:01 AM, rahul dhakne <rahuldhakne89 at gmail.com> wrote:
> Hello Everyone,
> I am trying to install Gromacs on my computer. But after I run *cmake ..*
> command it display error
> -- Enabling native GPU acceleration
> -- Could NOT find MPI_C (missing:  MPI_C_LIBRARIES MPI_C_INCLUDE_PATH)
> -- Could NOT find MPI_CXX (missing:  MPI_CXX_LIBRARIES
> CMake Error at cmake/gmxManageMPI.cmake:150 (message):
>  MPI support requested, but no MPI compiler found.  Either set the
>  C-compiler (CMAKE_C_COMPILER) to the MPI compiler (often called mpicc), or
>  set the variables reported missing for MPI_C above.
> Call Stack (most recent call first):
>  CMakeLists.txt:464 (include)
> -- Configuring incomplete, errors occurred!
> See also
> "/home/rose/Software/Gromacs/gromacs-5.0.4/build-gromacs/CMakeFiles/CMakeOutput.log".
> See also
> "/home/rose/Software/Gromacs/gromacs-5.0.4/build-gromacs/CMakeFiles/CMakeError.log".
> -- 
> -
> Rose
> -- 
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