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 <ra...@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@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-requ...@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: hr...@sci.am skype: tighra -- gmx-users mailing list gmx-users@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-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists