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

[Hrachya Astsatryan]

Dear Zhikun Cai,

Thank you for your quick response.


On 4/8/13 11:15 AM, Zhikun Cai wrote:
> Hi, see installation instruction with CMAKE here:
>
> http://www.gromacs.org/Documentation/Installation_Instructions
>
> 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:
wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.1.tar.gz
>      $ tar -xzvf gromacs-4.6.1.tar.gz
>      $ mkdir build
>      $ cd build
Done
>      $
> CMAKE_PREFIX_PATH=/home/ucaizk/ComTools/openmpi:/home/ucaizk/ComTools/fftw
export CMAKE_PREFIX_PATH=/opt/mpi (I use an option below to download and
install the fftw by gromacs)
>  cmake -DGMX_MPI=ON -DCMAKE_INSTALL_PREFIX
> =/home/ucaizk/ComTools/gromacs  ../gromacs-4.6.1
cmake .. -DGMX_MPI=ON -DCMAKE_INSTALL_PREFIX=/backup/sicnas/gromacs
-DGMX_BUILD_OWN_FFTW=ON (I want to install on /backup/sicnas/gromacs,
which is shared by nodes)
>      $ make
>      $ make install
done!

And finally get the following error:
/backup/sicnas/gromacs/bin/mdrun_mpi: error while loading shared
libraries: libblas.so.3: cannot open shared object file: No such file or
directory

> 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!
>
> Zhikun
>
>
> 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 .. -DGMX_MPI=ON  -DGMX_BUILD_OWN_FFTW=ON )
>>
>>
>> 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
>>


-- 
Hrachya Astsatryan
Head of HPC Laboratory,
Institute for Informatics and Automation Problems,
National Academy of Sciences of the Republic of Armenia
1, P. Sevak str., Yerevan 0014, Armenia
t: 374 10 284780
f: 374 10 285812
e: hrach at sci.am
skype: tighra