[gmx-users] Gromacs installation on GPU

[Andrew Bostick]

Dear Gromacs users,

I had installed gromacs using following commands:

tar xvf cmake-3.6.1.tar.gz
tar xvzf gromacs-5.1.3.tar.gz

cd ../cmake-3.6.1.
./configure
make
make install

cd ../gromacs-5.1.3
mkdir build
cd build
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
-DGMX_MPI=ON -DGMX_GPU=OFF
make
make check
make install
source /usr/local/gromacs/bin/GMXRC

-----------------------------------------------------------------

Now I want to do MD simulation on GPU.

Should I do installation again? Isn't there a more simple way?

Best,
Andrew