From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Dec 27 2016 - 01:40:40 CST
Dear Angelo:
Could you please indicate from where you downloaded the ORCA version and
where you found instruction on
NAMD User's Guide
Version 2.12
thanks
francesco pietra
On Mon, Dec 26, 2016 at 10:53 PM, Angelo Rossi <
angelo.raymond.rossi_at_gmail.com> wrote:
> Dear Jim:
>
> Excellent! As they say in New York, I like it already.
>
> By that, I mean the QM/MM new feature. The example that was included
> worked "right out of the box" utilizing the NAMD/ORCA interface. This
> really opens many new opportunities.
>
> I do have one comment, however. ORCA, as it is distributed to the general
> public, runs on a single SMP node. For example, I ran NAMD 2.12
> (Linux-x86_64-muticore)/ORCA, and it worked fine.
>
> But, what happens when one runs NAMD (Linux-x86_64-ibverbs)/ORCA? The QM
> component would have to run on only one of the nodes in the selection.
> Doesn't this eventually present a bottleneck situation where the MM
> component waits for the QM to finish? I understand that is the case
> always, but as more nodes are added, this becomes the dominant delay.
> Other QM/MM codes may not have this problem (e.g. NWChem), since both QM
> and MM components are parallelized (though the MM component not as well as
> NAMD).
>
> Help!
>
> Warm regards,
>
> Angelo
>
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