Sunday, March 8, 2015

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 

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

  1.  Compiling Gromacs 5.0.4 on CentOS 6 (

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