Benchmarking: Gromacs-4.6

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Requirements

  1. cmake 2.8

Download

wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.tar.gz

Make

module load cmake/2.8.10.2
module load cuda/5.0

cmake ../gromacs-4.6 -DGMX_GPU=ON -DGMX_BUILD_OWN_FFTW=ON \
     -DCUDA_TOOLKIT_ROOT_DIR=/shared/apps/cuda/cuda-5.0 \
     -DLIB_INSTALL_DIR=/shared/apps/cuda/gromacs/4.6/lib \
     -DCMAKE_INSTALL_PREFIX=/shared/apps/cuda/gromacs/4.6

make -j 24
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