[gmx-users] Build-Gromacs installation error

[Szilárd Páll]

On Fri, Feb 6, 2015 at 7:28 AM, Dan Sponseller <gromacs at danpeg.com> wrote:
> 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.

FYI: you *can* use
CC=gcc CXX=gcc cmake -DGMX_MPI=ON
instead of
CC=mpicc CXX=mpicxx cmake -DGMX_MPI=ON

In the former case, the regular compilers will be used and our build
system will _do its best_ to detect the MPI libraries/headers and set
up the build accordingly. With vanilla Linux package-based MPI
installations I never had issues with it!

Cheers,
Sz.

> Dan
>
>> 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
>> MPI_CXX_INCLUDE_PATH)
>> 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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