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Gromacs MPI Compilation

posted Oct 19, 2011, 3:18 PM by Dong Xu
Download gromacs-4.5.5.tar.gz into /usr/local/src/gromacs
See the Installation_Instructions
1. Load Environment Modules:
module add intel/compiler/64/11.1/075
module add mvapich/intel/64/1.1
module add fftw3/intel/64/3.2.2
2. Set environment variables
export CCDIR=/cm/shared/apps/intel/Compiler/11.1/075/bin/intel64
export FFTW_LOCATION=/cm/shared/apps/fftw/intel/64/3.2.2
export MPICCDIR=/cm/shared/apps/mvapich/intel/64/1.1/bin
export CXX=mpicxx
export CC=mpicc
3. Setup the build environment
cd /usr/local/src/gromacs/
tar -zxvf ../gromacs-4.5.5.tar.gz
mv gromacs-4.5.5 gromacs-4.5.5-serial
mkdir build-serial
cd build-serial
4. Make the servial version
cmake ../gromacs-4.5.5-mpi \
 -DFFTW3F_INCLUDE_DIR=$FFTW_LOCATION/include \
 -DFFTW3F_LIBRARIES=$FFTW_LOCATION/lib/libfftw3f.a \
 -DCMAKE_INSTALL_PREFIX=/cm/shared/apps/gromacs \
 -DGMX_X11=OFF \
 -DCMAKE_CXX_COMPILER=${MPICCDIR}/mpicxx \
 -DCMAKE_C_COMPILER=${MPICCDIR}/mpicc \
 -DGMX_MPI=ON \
 -DGMX_PREFER_STATIC_LIBS=ON

make
make install-mdrun   (WORKS & Installed)
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