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
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>
>>
>>
>>
>>--
>>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 Tue Mar 11 2014 - 17:00:02 PDT
