Please fire away! -----Original Message----- From: easybuild-requ...@lists.ugent.be [mailto:easybuild-requ...@lists.ugent.be] On Behalf Of Åke Sandgren Sent: Wednesday, March 1, 2017 2:54 PM To: easybuild@lists.ugent.be 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 > <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: >>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: a...@hpc2n.umu.se Phone: +46 90 7866134 Fax: +46 90-580 14 Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se
