This page shows how to install software in you home directory.
cd $HOME mkdir -p local/stow local/bin local/lib local/share local/include
Next, you install stow in this local "root".
wget http://ftp.gnu.org/gnu/stow/stow-2.2.0.tar.gz tar xzf stow-2.2.0.tar.gz cd stow-2.2.0/ ./configure --prefix=$HOME/local make make install
In order to execute software that you installed, it needs to be in the PATH variable. In addition to the PATH, two more environment variables exist that play the role of PATH when compiling software: CPATH and LIBRARY_PATH. Furthermore the LD_LIBRARY_PATH variable tells binaries where to find their dynamic run-time libraries. We set all four variables permanently, by adding them to the ~/.bashrc file.
cd $HOME cat >>.bashrc <<EOF export PATH=\$HOME/local/bin:\$PATH export CPATH=\$HOME/local/include:\$CPATH export LIBRARY_PATH=\$HOME/local/lib:\$LIBRARY_PATH export LD_LIBRARY_PATH=\$LIBRARY_PATH EOF
Now you need to log out and log in again to make changes take effect.
Download an unpack fftw:
cd $HOME wget http://www.fftw.org/fftw-3.3.2.tar.gz tar xzf fftw-3.3.2.tar.gz cd fftw-3.3.2
To build fftw from sources, you will need to invoke the "configure" script that is shipped with fftw.
./configure --prefix=$HOME/local/stow/fftw-3.3.2 --enable-shared --enable-single
Note that you have to give a directory name in the --prefix flag. This directory should be your $HOME/local/stow/PROG_NAME where PROG_NAME can be an arbitrary string you give to name the software package.
Next, you issue the make commands:make make install
Now make installed fftw in the directory $HOME/local/stow/fftw-3.3.2. This directory isn't in the PATH so you won't be able to use the software. To finish the install, you need to invoke the stow utility. This will create symlinks in local/bin, local/lib, … that point to the repective binaries, libraries,... of the software package:
cd $HOME/local/stow stow fftw-3.3.2When you issue
ls local/include/
, you should now see fftw's headers.
Eventually, we reached the point were we can install Gromacs. The procedure is similar to the installation of fftw.
Download and compile:
cd $HOME wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5.5.tar.gz tar xzf gromacs-4.5.5.tar.gz cd gromacs-4.5.5 ./configure --prefix=$HOME/local/stow/gromacs-4.5.5 make make installAnd tell stow to place the symlinks:
cd $HOME/local/stow stow gromacs-4.5.5
Done.
unzip OpenMM4.1.1-Linux64.zip cd OpenMM4.1.1-Linux64/ ./install.sh --prefix $HOME/local/stow/openmm Enter install location (default=/usr/local/openmm): /YOURHOME/local/stow/openmm Enter path to Python executable (default=/usr/bin/python):
cd $HOME/local/stow stow openmmAdd to ~/.bashrc
export PYTHONPATH=$PYTHONPATH:$HOME/local/lib/python2.7/site-packages/ export OPENMM_PLUGIN_DIR=$HOME/local/lib/plugins