Difference between revisions of "Benchmarking: Gromacs-4.6"
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make -j 24 | make -j 24 | ||
| + | |||
| + | ==Modulefiles== | ||
| + | File location: /shared/modulefiles <br> | ||
| + | File name: gpu/gromacs/4.6 | ||
| + | |||
| + | #%Module 1.0 | ||
| + | # | ||
| + | prereq cuda/5.0 | ||
| + | system "source /shared/apps/cuda/gromacs/4.6/bin/GMXRC.bash" | ||
| + | prepend-path PATH /shared/apps/cuda/gromacs/4.6/bin | ||
| + | prepend-path LD_LIBRARY_PATH /shared/apps/cuda/gromacs/4.6/lib | ||
| + | |||
| + | ==Run== | ||
| + | module load gpu/gromacs/4.6 | ||
| + | mdrun -s <input file> | ||
Revision as of 06:52, 22 February 2013
Requirements
- cmake 2.8
Download
wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.tar.gz
Build
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
Modulefiles
File location: /shared/modulefiles
File name: gpu/gromacs/4.6
#%Module 1.0 # prereq cuda/5.0 system "source /shared/apps/cuda/gromacs/4.6/bin/GMXRC.bash" prepend-path PATH /shared/apps/cuda/gromacs/4.6/bin prepend-path LD_LIBRARY_PATH /shared/apps/cuda/gromacs/4.6/lib
Run
module load gpu/gromacs/4.6 mdrun -s <input file>