Compiling Gromacs 5.0.4 on CentOS 6

Compiling Gromacs has never been easier using the cmake. There are a few assumptions.

1. Use MKL and Intel Compilers
2. Use OpenMPI as the MPI-of-choice. The necessary PATH and LD_LIBRARY_PATH have been placed in .bashrc
3. We will use SINGLE precision for speed used MDRUN and MPI Flags

Here is my configuration file using Intel Compilers

# tar xfz gromacs-5.0.4.tar.gz
# cd gromacs-5.0.4
# mkdir build
# cd build

# /usr/local/cmake-3.1.3/bin/cmake -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON 
-DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-5.0.4 -DGMX_MPI=on -DGMX_FFT_LIBRARY=mkl 
-DGMX_DOUBLE=off -DGMX_BUILD_MDRUN_ONLY=on -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc

# make
# make check
# sudo make install
# source /usr/local/gromacs/bin/GMXRC

References:

1.  Compiling Gromacs 5.0.4 on CentOS 6 (linuxcluster.wordpress.com)