PR 4232, please take a look On 03/01/2017 08:56 PM, Siddiqui, Shahzeb wrote: > Please fire away! > > -----Original Message----- > From: [email protected] > [mailto:[email protected]] On Behalf Of Åke Sandgren > Sent: Wednesday, March 1, 2017 2:54 PM > To: [email protected] > Cc: Oliver Stueker > Subject: Re: [easybuild] GROMACS with gpu support > > I have a easyconfig for GROMACS 2016 with the goolfc toolchain (CUDA) > > I keep forgetting to PR it. > > It's been in production for a couple of month now. > > Do you want me to PR it? > > On 03/01/2017 08:47 PM, Vanzo, Davide wrote: >> 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 >> <[email protected]> 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: >>> g >>> 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 >>> >>> >>> >> > > -- > Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden > Internet: [email protected] Phone: +46 90 7866134 Fax: +46 90-580 14 > Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se >
-- Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden Internet: [email protected] Phone: +46 90 7866134 Fax: +46 90-580 14 Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se
