[gmx-users] Install GROMACS 2018 with CUDA features in dynamic linking way

Szilárd Páll pall.szilard at gmail.com
Fri Dec 7 15:49:22 CET 2018

Hi Jaime,

Have you tried passing that variable to nvcc? Does it not work?

Note that GROMACS makes up to a dozen of CUDA runtime calls (kernels
and transfers) per iteration with iteration times in the range of
milliseconds at longest and peak in the hundreds of nanoseconds and
the CPU needs to sync up every iteration with the GPU. Hence, I
suspect GROMACS may be a challenging use-case for rCUDA, but I'm very
interested in your observations and benchmarks results when you have

On Fri, Dec 7, 2018 at 10:39 AM Jaime Sierra <jaisiero at gmail.com> wrote:
> Hi,
> my name is Jaime Sierra, a researcher from Polytechnic University of
> Valencia, Spain. I would like to know how to compile & install GROMACS
> 2018 with CUDA features with the "--cudart=shared" compilation option to
> use it with our rCUDA software.
> We haven't had this problem in previous releases of GROMACS like 2016,
> 5.1.4 and so on.
> Regards,
> Jaime.
> --
> Gromacs Users mailing list
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list