requires cmake, FFTW3, Zlib FFTW3 single and double precision libs (including devel libs) are installed from yast2. Zlib (and devel) is installed from yast2 This should be done on all lab computers These web pages help a lot: http://www.gromacs.org/Downloads/Installation_Instructions/GPUs http://www.gromacs.org/Downloads/Installation_Instructions http://www.gromacs.org/Developer_Zone/Cmake 3 versions are built: Single precision mkdir single; cd single cmake ../ -DCMAKE_INSTALL_PREFIX=$(pwd) Double precision mkdir double; cd double cmake ../ -DGMX_DOUBLE=ON -DCMAKE_INSTALL_PREFIX=$(pwd) GPU (single precision, DP is not supported) add to .bashrc export OPENMM_ROOT_DIR=/home/apps/OpenMM3.0-Linux64 mkdir single_gpu; cd single_gpu cmake ../ -DGMX_OPENMM=ON -DGMX_THREADS=OFF -DCMAKE_INSTALL_PREFIX=$(pwd) The only difference between 3 builds are mdrun, other progs are the same. However, make mdrun; make install-mdrun did not work. So just make install everything. |
