Re: [easybuild] GROMACS with gpu support

2017-03-01 Thread Åke Sandgren
ent.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

Re: [easybuild] GROMACS with gpu support

2017-03-01 Thread Åke Sandgren
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

Re: [easybuild] GROMACS with gpu support

2017-03-01 Thread Vanzo, Davide
h uses gompic toolchain. Which toolchain should we use? From: easybuild-requ...@lists.ugent.be [mailto:easybuild-requ...@lists.ugent.be] On Behalf Of Vanzo, Davide Sent: Wednesday, March 1, 2017 2:48 PM To: easybuild@lists.ugent.be Cc: Oliver Stueker Subject: Re: [easybuild] GROMACS with gpu s

RE: [easybuild] GROMACS with gpu support

2017-03-01 Thread Siddiqui, Shahzeb
PM To: easybuild@lists.ugent.be Cc: Oliver Stueker Subject: Re: [easybuild] GROMACS with gpu support 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

RE: [easybuild] GROMACS with gpu support

2017-03-01 Thread Siddiqui, Shahzeb
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

Re: [easybuild] GROMACS with gpu support

2017-03-01 Thread Åke Sandgren
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

Re: [easybuild] GROMACS with gpu support

2017-03-01 Thread Vanzo, Davide
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

Re: [easybuild] GROMACS with gpu support

2017-03-01 Thread Maxime Boissonneault
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: Hello, I am curious how I would build GROMACS with GPU support, I only see GROMACS