Re: [AMBER] about GPU memory requirements

From: Ross Walker <ross.rosswalker.co.uk>
Date: Tue, 13 May 2014 14:21:37 -0700

Hi Thomas,

The 'spread' on that survey should tell you mostly all you need to know.
For the GeForce cards I don't there is really a huge difference. I tend to
look for those that have the same cooling design as the Consumer Tesla
cards - so that's why I have the eVGA ones listed on the website with the
single ducked fan and metal body. But there is not a huge difference in
any of them I believe. Pick one that looks sturdy with a reasonable price.
You probably won't go wrong with major brands like eVGA, ASUS or PNY.

All the best
Ross


On 5/13/14, 2:12 PM, "Thomas Evangelidis" <tevang3.gmail.com> wrote:

>Hi guys,
>
>I got the message. GPUs are for single jobs.
>
>What about the manufacturer? I can find the same NVIDIA chip set with
>varying prices according to the manufacturer. Is there noticeable
>difference in the speed, cooling, etc? I found various statistics on the
>internet, like this one:
>
>http://www.tomshardware.co.uk/forum/246796-33-what-manufacturer
>
>On the website you recommend EVGA GPUs. Would recommend against purchasing
>the same chip set from a cheaper manufacturer?
>
>thanks,
>Thomas
>
>
>
>
>
>On 12 May 2014 22:20, Ross Walker <ross.rosswalker.co.uk> wrote:
>
>> Hi Thomas,
>>
>>
>> There is no advantage in terms of performance - it really is just the
>> maximum system size you can simulate. What you mention with regards to
>> REMD is the only other case where more memory helps you but it's really
>> not advisable to overload the GPU with multiple replicas. Firstly
>> everything has to fit in memory on the GPU plus there is all the
>>overhead
>> of task switching which will likely destroy performance. The GPU REMD in
>> AMBER is really designed for running across multiple GPUs where there
>>are
>> at least 1 GPU per replica. Annoying I know but it was a simple way of
>> figuring out how to make use of the monstrous GPU supercomputers people
>> are building.
>>
>> All the best
>> Ross
>>
>> On 5/12/14, 11:58 AM, "Thomas Evangelidis" <tevang3.gmail.com> wrote:
>>
>> >Dear AMBER community,
>> >
>> >Is there any other advantage of having a GPU with big memory apart from
>> >the
>> >maximum system size it can endure?
>> >
>> >http://ambermd.org/gpus/#supported_gpus
>> >
>> >I am not sure if it's worth running replica exchange on a single GPU
>>if no
>> >sufficient CPU resources are available. For example, if I have a
>>single
>> >workstation with an i7 processor (8 threads) and a GTX 680 2GB will it
>>be
>> >much faster running 8 replicas of Hamiltonian Replica Exchnage on the
>>GPU
>> >for a system of <100 K atoms? Will I be able to use more replicas if
>>the
>> >GPU has 4 GB of memory?
>> >
>> >thanks,
>> >Thomas
>> >
>> >
>> >PS: Btw, if anyone sells any good-performing GPU in good condition
>>please
>> >contact me privately.
>> >
>> >
>> >--
>> >
>> >======================================================================
>> >
>> >Thomas Evangelidis
>> >
>> >PhD student
>> >University of Athens
>> >Faculty of Pharmacy
>> >Department of Pharmaceutical Chemistry
>> >Panepistimioupoli-Zografou
>> >157 71 Athens
>> >GREECE
>> >
>> >email: tevang.pharm.uoa.gr
>> >
>> > tevang3.gmail.com
>> >
>> >
>> >website: https://sites.google.com/site/thomasevangelidishomepage/
>> >_______________________________________________
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>>
>>
>>
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>
>
>
>--
>
>======================================================================
>
>Thomas Evangelidis
>
>PhD student
>University of Athens
>Faculty of Pharmacy
>Department of Pharmaceutical Chemistry
>Panepistimioupoli-Zografou
>157 71 Athens
>GREECE
>
>email: tevang.pharm.uoa.gr
>
> tevang3.gmail.com
>
>
>website: https://sites.google.com/site/thomasevangelidishomepage/
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>AMBER mailing list
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Received on Tue May 13 2014 - 14:30:05 PDT
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