Hi Shahzeb, On Mar 1, 2017, at 7:38 PM, Siddiqui, Shahzeb <[email protected]> wrote: > 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 cuds.
Before this slips away from the collective easybuilders’ memory: we had such builds working for quite a while: https://github.com/hpcugent/easybuild-easyconfigs/tree/master/easybuild/easyconfigs/__archive__/g/GROMACS * goolfc/1.3.12 was cuda-above-mpi (freedom to switch cuda) * goolfc/2.6.10 was mpi-above-cuda (better speed via RDMA) They are both now under __archive__; gromacs versions are historic but the builds should be usable. F. -- echo "sysadmin know better bash than english" | sed s/min/mins/ \ | sed 's/better bash/bash better/' # signal detected in a CERN forum
