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GROMACS_Build_README.txt 1.2 KiB
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Complete Build instructions:

A typical build procedure look like :

tar -zxf gromacs-2016.tar.gz
cd gromacs-2016
mkdir build
cd build
cmake \
        -DCMAKE_INSTALL_PREFIX=$HOME/Packages/gromacs/2016 \
        -DBUILD_SHARED_LIBS=off \
        -DBUILD_TESTING=off \
        -DCMAKE_C_COMPILER=`which mpicc` \
        -DCMAKE_CXX_COMPILER=`which mpicxx` \
        -DGMX_BUILD_OWN_FFTW=on \
        -DGMX_SIMD=AVX2_256 \
        -DGMX_DOUBLE=off \
        -DGMX_EXTERNAL_BLAS=off \
        -DGMX_FFT_LIBRARY=fftw3 \
        -DGMX_GPU=off \
        -DGMX_MPI=on \
        -DGMX_OPENMP=on \
        -DGMX_X11=off \

make (or make -j ##)
make install

You probably need to adjust 
1. The CMAKE_INSTALL_PREFIX to point to a different path
2. GMX_SIMD : You may completely ommit this if your compile and compute nodes are of the same architecture (for example Haswell).
   If they are different you should specify what fits to your compute nodes.
   For a complete and up to date list of possible choices refer to the gromacs official build instructions.