From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Wed Dec 28 2016 - 02:10:55 CST
No more needed, I came across what is needed
---------- Forwarded message ----------
From: Francesco Pietra <chiendarret_at_gmail.com>
Date: Tue, Dec 27, 2016 at 8:40 AM
Subject: Re: namd-l: NAMD 2.12 released
To: NAMD <namd-l_at_ks.uiuc.edu>, Angelo Rossi <angelo.raymond.rossi_at_gmail.com>
Could you please indicate from where you downloaded the ORCA version and
where you found instruction on
NAMD User's Guide
On Mon, Dec 26, 2016 at 10:53 PM, Angelo Rossi <angelo.raymond.rossi_at_gmail.
> 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
> Warm regards,
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