Build gromacs, CUDA etc

Post date: Jul 26, 2013 9:17:33 AM

1. dl gcc
2. ./configure --prefix=/home/toni/Apps/gcc-4.6.4 --disable-bootstrap --enable-languages=c++,c
3. dl cuda
4. put compiler-bindir = /home/toni/Apps/gcc-4.6.4/bin in nvcc.profile
5. dl gromacs
6. mkdir build; cd build
7. cmake .. -DGMX_BUILD_OWN_FFTW=ON -DCMAKE_INSTALL_PREFIX=/home/toni/Apps/gromacs-4.6.3 -DCUDA_HOST_COMPILER=/home/toni/Apps/gcc-4.6.4/bin/gcc -DGMX_PREFER_STATIC_LIBS=ON
8. make

And/or see https://github.com/hpcugent/easybuild/wiki/GPGPU-apps-notes-NVIDIA