Maxime and Oliver, since GROMACS with GPU acceleration is in my software list for the fosscuda toolchain I will be working on, I would be interested in sharing the pain if somebody is already working on it.
-- Davide Vanzo, PhD Application Developer Adjunct Assistant Professor of Chemical and Biomolecular Engineering Advanced Computing Center for Research and Education (ACCRE) Vanderbilt University - Hill Center 201 (615)-875-9137 www.accre.vanderbilt.edu On Mar 1 2017, at 1:43 pm, Maxime Boissonneault <maxime.boissonnea...@calculquebec.ca> wrote: 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
