There will be no problem running a 260K atom system. We've been in talks
about developing features of pmemd to let it run on the AWS spot market,
too--short run times with frequent restarting are the key there. But, if
you have the code installed on the Amazon cloud, you should be in good
shape as long as it passes the test cases. The EC2 P2 instances have K80s
in them, which had better be the much cheaper option, and the new P3
instances have the brand-new V100s and will run more than 4x faster. Amber
is well tested on either platform.
Dave
On Mon, Aug 13, 2018 at 11:38 AM Luca Codutti <
luca.codutti.oci.uni-hannover.de> wrote:
> Dear all,
>
> Sorry for the newbie email. I am planning to run MDs on Amazon AWS, I
> need to run 4 MDs for a largish system (~260K atoms). Being in a hurry,
> for publication reasons, I was planning to make use of CUDA GPU.
>
> Did any of you tried to run MD with a similar set-up? Any advice on
> which EC2 instance would be best in terms of ROI/computational
> time/storage space? Do you know where I could find any benchmark for
> AMBER runs on AWS instances?
>
> Kind regards and thank you for your help
>
> Luca
>
>
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Received on Mon Aug 13 2018 - 09:00:02 PDT
