And now updated to include the patches... On 03/01/2017 09:26 PM, Åke Sandgren wrote: > PR 4232, please take a look > > On 03/01/2017 08:56 PM, Siddiqui, Shahzeb wrote: >> 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 >> >
-- 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
