Hi Shahzeb,
I am putting you in contact with my colleague Oliver Stueker. He is
actually working to modify the recipe for GROMACS GPU. Maybe he can help.
Maxime
On 17-03-01 14:38, Siddiqui, Shahzeb wrote:
Hello,
I am curious how I would build GROMACS with GPU support, I only see
GROMACS build with multithreaded and hybrid approach. I notice this is
just a tweak to toolchainopts that sets whether to build with openmp
and mpi. This seems fine, but not sure how I would build with cuda.
Do I need to load a cuda specific toolchain like gompic or intelcuda.
Regards,
Shahzeb Siddiqui
HPC Linux Engineer
B2220-447.2
Groton, CT
