Hi,
Thanks !
Best,
mike
-----Original Message-----
From: Adrian Roitberg <roitberg.ufl.edu>
Sent: 09 October 2020 17:45
To: amber.ambermd.org
Subject: Re: [AMBER] NVIDIA GeForce RTX 3080 GPUs
Ross walker send a message to the list in the last 2 weeks with A100,
3080 and 3090 numbers.
For A100, our own numbers agree with his, so at least two independent sets
of numbers.
Adrian
On 10/9/20 12:41 PM, David Cerutti wrote:
> [External Email]
>
> We have some A100s in a lab or two that have run benchmarks, but we do
> not yet have official numbers. We do have Amber running on A100 with
> proper compiler settings, so 3080-Ti and 3090 are not far behind (if
> we don't have it working already). With no further code changes, the
> A100 cards were about 30% faster than the reigning V100 for JAC
> (24,000 atoms), and up to 50% faster for larger systems. Very
> impressive results, especially considering that the A100 requires that
> the code uitilize explicit
> __syncwarp() commands that the earlier cards can do without (these
> synchronizations amount to 5-15% of the effort if earlier cards are
> required to use them). This is happening in the context of the cards
> having about 30% greater fp32 instruction throughput (19.5 TFLOPS)
> than a V100, so I wouldn't count on new kernel tuning to carry us much
> further--I suspect the cellulose case, in fact, was benefitting from
> the better memory bus as much as the higher FLOPS.
>
> NVIDIA is once again pushing the envelope, but the real innovations
> with the A100 are in the fp32 tensor cores which we do not (yet)
> marshall for our purposes. The fp32 tensor operations are much more
> suitable for our needs, however, so it's becoming easier to see MD
> consuming the 150 TFLOPS that the A100's tensor cores provide.
>
> One thing I would caution about, especially for people eager to buy
> Ampere and feed them with existing PCI/Express cables, is that power
> draw is likely to be a limiting factor. I doubt anyone is thinking
> about an A100 except in the context of an HGX server, which will have
> the electricity problem solved out-of-the-box. Gamers are happy with
> the RTX-3080, saying that it delivers 25% more performance on 10% more
> juice than the last big thing, the RTX-2080Ti (this is in line with
> what the A100 should deliver over the RTX-6000 or V100).
> Specifically, they're talking about a 300-350W power envelope,
> compared to a 275-300W envelope. The A100 itself is rated up to 400W.
Take a look at the following specs:
>
> https://urldefense.proofpoint.com/v2/url?u=https-3A__www.nvidia.com_en
> -2Dus_data-2Dcenter_a100_&d=DwICAg&c=sJ6xIWYx-zLMB3EPkvcnVg&r=dl7Zd5Rz
> bdvo14I2ndQf4w&m=9eP_ZSN1QqTZLhpL8360yobhLhUtfPM6bVbaaZMn8U4&s=kCaH0MK
> zjH9iXcUJmEvJrzv1OyfQhL3hebtLytFPEI8&e=
>
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.nvidia.com_e
> n-2Dus_data-2Dcenter_a100_&d=DwICAg&c=sJ6xIWYx-zLMB3EPkvcnVg&r=dl7Zd5R
> zbdvo14I2ndQf4w&m=9eP_ZSN1QqTZLhpL8360yobhLhUtfPM6bVbaaZMn8U4&s=kCaH0M
> KzjH9iXcUJmEvJrzv1OyfQhL3hebtLytFPEI8&e= >The only difference in the
> HGX and PCI/E cards? 400W in the former and 250W in the latter, which
> has to mean that the latter is not going to operate near peak FLOPs
> for any sustained period of time. my feeling is that, if you hook any
> Ampere card up to a power supply that wasn't designed to support 350W,
> you're not going to see that much more performance than you were
> getting with your RTX-2080Ti or Titan-V. There are some impressive
> features in the Ampere cards, but the improvement in FLOPs / Watt is
> incremental and, once again, they are loaded with cores that we and other
scientific programmers are not yet taking advantage of. The cause for
optimism is that it is becoming more likely that we will take advantage of
these innovations with only moderate changes to our algorithms.
>
> Dave
>
>
> On Fri, Oct 9, 2020 at 11:37 AM Mike Mazanetz
> <mikem.novadatasolutions.co.uk>
> wrote:
>
>> Dear All,
>>
>>
>>
>> I would like to know whether there has been any benchmarking against
>> the NVIDIA GeForce RTX 3080 GPU cards and whether there is any doubt
>> whether this would work with
>>
>> the latest version of AMBER and previous version, eg AMBER16.
>>
>>
>>
>> Many thanks,
>>
>> mike
>>
>>
>>
>>
>>
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--
Dr. Adrian E. Roitberg
V.T. and Louise Jackson Professor in Chemistry Department of Chemistry
University of Florida roitberg.ufl.edu
352-392-6972
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Received on Fri Oct 09 2020 - 10:30:02 PDT
