[gmx-users] gmx 4.6 mpi installation through openmpi?

Zhikun Cai caizkun at gmail.com
Mon Apr 8 09:15:54 CEST 2013

Hi, see installation instruction with CMAKE here:


I guess that maybe you need to specify your Openmpi and FFTW installation
directories using options CMAKE_PREFIX_PATH.
For example, my Openmpi and FFTW were firstly installed in
 "/home/ucaizk/ComTools/openmpi" and "/home/ucaizk/ComTools/fftw
Then, I installed gromacs with command lines below:
     $ tar -xzvf gromacs-4.6.1.tar.gz
     $ mkdir build
     $ cd build
=/home/ucaizk/ComTools/gromacs  ../gromacs-4.6.1
     $ make
     $ make install

When above was done, cd to your home directory and add one line to
".bashrc" file
     export PATH=$PATH:/home/ucaizk/ComTools/gromacs/bin

restart bash shell, then all are done!

Hope it helps!


On Fri, Apr 5, 2013 at 11:12 PM, 라지브간디 <rajiv at kaist.ac.kr> wrote:

> Dear gmx users,
> I could able to install gmx4.6.1 without MPI option in my cluster, whereas
> the MPI fails to install and gives the following error ( used command line
> CMake Error at cmake/gmxManageMPI.cmake:161 (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:494 (include)
> I have also installed openmpi 1.5 version. which mpirun shows
> /usr/bin/mpirun.
> It seems openmpi installed in /usr/bin/openmpi/
> I dont know how to do link this cmake.
> Please need some suggestion. Thanks.
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

More information about the gromacs.org_gmx-users mailing list