Compile Gromacs on TITAN with Open MPI - ATLAS-Titan/misc GitHub Wiki

Downloading Gromacs 5.1.4

wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-5.1.4.tar.gz
tar xf gromacs-5.1.4.tar.gz
cd gromacs-5.1.4/

Compiling Gromacs 5.1.4 with Open-MPI

module swap PrgEnv-pgi PrgEnv-gnu
module load cmake
module load boost
module load fftw
module load cudatoolkit
module use --append /lustre/atlas/world-shared/csc230/openmpi/modules/
module load openmpi/2017_05_04_539f71d
cmake -DBUILD_SHARED_LIBS=OFF \
      -DGMX_BUILD_SHARED_EXE=OFF \ 
      -DGMX_MPI=ON -DGMX_GPU=ON \
      -DGMX_SIMD=AVX_128_FMA \
      -DGMX_FFT_LIBRARY=fftw3 \
      -DCMAKE_BUILD_TYPE=RelWithDebInfo \
      -DGMX_DOUBLE=OFF \
      -DFFTWF_INCLUDE_DIR=$FFTW_INC \
      -DFFTWF_LIBRARY=$FFTW_DIR/libfftw3f.a \
      -DCMAKE_C_COMPILER=mpicc \
      -DCMAKE_CXX_COMPILER=mpiCC \ 
      -DCMAKE_SKIP_RPATH=YES \
      -DCMAKE_INSTALL_PREFIX=<DESTINATION PATH>
make
make install

Note:

1. you have to set the path of the option -DCMAKE_INSTALL_PREFIX