Hi Ross,
Will P2P support work out-of-the-box on current GPU cards (such as GTX 780)?
Gustavo Seabra
On Mar 11, 2014, at 8:57 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> It will work with PCI-E gen 2 x16 just not as well as Gen 3 - Existing
> GPUs, say up to K40 will probably be ok in Gen 2 - beyond that, 780TI,
> Titan-Black and K... the GPUs themselves will likely be so quick that they
> saturate the PCI-E bus for Gen 2.
>
> Note, the nice thing with the peer to peer support is that it will run
> awesome on twin GPU cards - I.e. GTX690, (790 if it appears), K10 and ...
>
> All the best
> Ross
>
>
>
> On 3/11/14, 3:31 PM, "filip fratev" <filipfratev.yahoo.com> wrote:
>
>>
>>
>> Hi Ross,
>> Only PCI-E gen 3 x 16 slots? What about PCI-E gen 2 x 16 slots?
>>
>> Regards,
>> Filip
>>
>>
>>
>>
>> On Wednesday, March 12, 2014 12:25 AM, Ross Walker
>> <ross.rosswalker.co.uk> wrote:
>>
>> Hi Kshatresh,
>>
>> What do you mean by double computational efficiency? For GPU AMBER the
>> performance is determined almost exclusively (with a few minor caveats) by
>> the GPU. AMBER 14 will be about 30% faster than AMBER 12 across the board
>> for PME calculations - substantially faster for NPT if you use the new
>> Monte Carlo Barostat. It will also support peer to peer across 2 x 2 GPUs
>> on most motherboards. That is you can run peer to peer parallel on GPUs
>> connected to the same IOH controller - which effectively means CPU socket
>> as long as those cards are on PCI-E gen 3 x 16 slots or better. 4 way peer
>> to peer will be supported at some point (the code will support it
>> natively) but the hardware itself does not exist yet (we are ahead of the
>> hardware curve for once! :-) ).
>>
>> Let me know some more details about what you want to simulate, the sort
>> performance you are after and I can let you know what GPU models, what
>> settings etc to try. Note AMBER 14 will also support hydrogen mass
>> repartitioning so in principal you can run at 4fs time step. This gets you
>> to around 380+ ns/day for a JAC NPT run (4fs) with two GTX-Titan-Blacks. -
>> Note we are waiting on a fix from NVIDIA before the Titan Black will
>> actually be usable with AMBER - at present calculations diverge or crash
>> within about 15 minutes or so. I am confident that a fix will be possible
>> though (it was for the original Titans so stay tuned).
>>
>> All the best
>> Ross
>>
>>
>> On 3/11/14, 2:35 PM, "Kshatresh Dutta Dubey" <kshatresh.gmail.com> wrote:
>>
>>> Thank you Dr. Ross, I will contact Mike for desired configurations.
>>> Although I have previous quote for Model Quantum TXR413-512R but I need
>>> almost double computational efficiency relative to that one.
>>> Regards
>>> Kshatresh
>>>
>>>
>>> On Tue, Mar 11, 2014 at 9:31 PM, Ross Walker <ross.rosswalker.co.uk>
>>> wrote:
>>>
>>>> Hi Kshatresh
>>>>
>>>> Let me put you in touch with Mike Chen at Exxact Corp (cc'd here).
>>>> Exxact
>>>> are our hardware partners for building AMBER Certified GPU machines.
>>>> They
>>>> can quote you a system that is optimized price/performance wise for
>>>> running AMBER. It will ship fully tested, certified and warrantied.
>>>> They
>>>> can also customize the machine to your specific requirements and
>>>> budget.
>>>>
>>>> Please see the following pages:
>>>> http://ambermd.org/gpus/recommended_hardware.htm#hardware
>>>>
>>>> and
>>>>
>>>> http://exxactcorp.com/index.php/solution/solu_list/65
>>>>
>>>> for more info.
>>>>
>>>> All the best
>>>> Ross
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> On 3/11/14, 9:46 AM, "Kshatresh Dutta Dubey" <kshatresh.gmail.com>
>>>> wrote:
>>>>
>>>>> Dear all,
>>>>>
>>>>> We have to purchase GPU machine suitable for next release of Amber
>>>> 14. We
>>>>> have to run the MD simulations for a large system (about 100K atom). I
>>>>> will
>>>>> be thankful if someone suggests me for the best configurations. Our
>>>> grant
>>>>> allows us for 20K USD.
>>>>> Thanks in advance
>>>>> Kshatresh
>>>>>
>>>>> --
>>>>> _______________________________________________
>>>>> AMBER mailing list
>>>>> AMBER.ambermd.org
>>>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>>
>>>>
>>>>
>>>> _______________________________________________
>>>> AMBER mailing list
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>>>>
>>>
>>>
>>>
>>> --
>>> With best regards
>>> *************************************************************************
>>> *
>>> **********************
>>> Dr. Kshatresh Dutta Dubey
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>>
>>
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Received on Wed Mar 12 2014 - 07:00:03 PDT
