Hi Shahzeb,
On Mar 1, 2017, at 7:38 PM, Siddiqui, Shahzeb
wrote:
> 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 s
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 GRO
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 mont
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 support
Maxime and Oliver,
since
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
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
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
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 Bi
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 bu
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 t
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