[gmx-users] Xeon Gold + RTX 5000

[Moir, Michael (MMoir)]

Certainly.  When I get home this evening I will post the information.

Mike

-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> On Behalf Of Alex
Sent: Wednesday, July 17, 2019 11:16 AM
To: gmx-users at gromacs.org
Subject: [**EXTERNAL**] Re: [gmx-users] Xeon Gold + RTX 5000

Gentlemen, thank you both!

Michael, would you be able to suggest a specific motherboard that
removes the bottleneck? We aren't really limited by price in this case
and would prefer to get every bit of benefit out of the processing
components, if possible.

Thanks,

Alex

On 7/17/2019 10:44 AM, Moir, Michael (MMoir) wrote:
> This is not quite true.  I certainly observed this degradation in performance using the 9900K with two GPUs as Szilárd states using a motherboard with one PCIe controller, but the limitation is from the motherboard not from the CPU.  It is possible to obtain a motherboard that contains two PCIe controllers which overcomes this obstacle for not a whole lot more money.
>
> Mike
>
> -----Original Message-----
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> On Behalf Of Szilárd Páll
> Sent: Wednesday, July 17, 2019 8:14 AM
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Subject: [**EXTERNAL**] Re: [gmx-users] Xeon Gold + RTX 5000
>
> Hi Alex,
>
> I've not had a chance to test the new 3rd gen Ryzen CPUs, but all
> public benchmarks out there point to the fact that they are a major
> improvement over the previous generation Ryzen -- which were already
> quite competitive for GPU-accelerated GROMACS runs compared to Intel,
> especially in perf/price.
>
> One caveat for dual-GPU setups on the i9 9900 or the Ryzen 3900X is
> that they don't have enough PCI lanes for peak CPU-GPU transfer (x8
> for both of the GPUs) which will lead to a slightly less performance
> (I'd estimate <5-10%) in particular compared to i) having a single GPU
> plugged in into the machine ii) compare to CPUs like Threadripper or
> the i9 79xx series processors which have more PCIe lanes.
>
> However, if throughput is the goal, the ideal use-case especially for
> small simulation systems like <=50k atoms is to run e.g. 2 runs / GPU,
> hence 4 runs on a 2-GPU system case in which the impact of the
> aforementioned limitation will be further decreased.
>
> Cheers,
> --
> Szilárd
>
>
> On Tue, Jul 16, 2019 at 7:18 PM Alex <nedomacho at gmail.com> wrote:
>> That is excellent information, thank you. None of us have dealt with AMD
>> CPUs in a while, so would the combination of a Ryzen 3900X and two
>> Quadro 2080 Ti be a good choice?
>>
>> Again, thanks!
>>
>> Alex
>>
>>
>> On 7/16/2019 8:41 AM, Szilárd Páll wrote:
>>> Hi Alex,
>>>
>>> On Mon, Jul 15, 2019 at 8:53 PM Alex <nedomacho at gmail.com> wrote:
>>>> Hi all and especially Szilard!
>>>>
>>>> My glorious management asked me to post this here. One of our group
>>>> members, an ex-NAMD guy, wants to use Gromacs for biophysics and the
>>>> following basics have been spec'ed for him:
>>>>
>>>> CPU: Xeon Gold 6244
>>>> GPU: RTX 5000 or 6000
>>>>
>>>> I'll be surprised if he runs systems with more than 50K particles. Could
>>>> you please comment on whether this is a cost-efficient and reasonably
>>>> powerful setup? Your past suggestions have been invaluable for us.
>>> That will be reasonably fast, but cost efficiency will be awful, to be honest:
>>> - that CPU is a ~$3000 part and won't perform much better than a
>>> $4-500 desktop CPU like an i9 9900, let alone a Ryzen 3900X which
>>> would be significantly faster.
>>> - Quadro cards also pretty low in bang for buck: a 2080 Ti will be
>>> close to the RTX 6000 for ~5x less and the 2080 or 2070 Super a bit
>>> slower for at least another 1.5x less.
>>>
>>> Single run at a time or possibly multiple? The proposed (or any 8+
>>> core) workstation CPU is fast enough in the majority of the
>>> simulations to pair well with two of those GPUs if used for two
>>> concurrent simulations. If that's a relevant use-case, I'd recommend
>>> two 2070 Super or 2080 cards.
>>>
>>> Cheers,
>>> --
>>> Szilárd
>>>
>>>
>>>> Thank you,
>>>>
>>>> Alex
>>>> --
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