Re: [AMBER] using sander in Xeon Phi

From: David A Case <>
Date: Thu, 13 Dec 2018 12:42:41 -0500

On Wed, Dec 12, 2018, Alfredo Quevedo wrote:
>I would like to compile Amber18 under KNL Xeon Phi architecture, with
>the aim of using sander (and its QM/MM capabilities). Reading the amber
>homepage (Intel support section) I understand that only pmemd can be
>used to take profit of Xeon Phi architecture? In that case, is there any
>workaround possible to run QM/MM calculations under Xeon Phi?

No. Note that the Intel-specific changes to pmemd are all devoted to
the MM part of the simulation. In QM/MM, it is quite common for the QM
part to be the bottleneck. So even if the XeonPhi capabilities in pmemd
were to be back-ported to sander, it would probably not help much.


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Received on Thu Dec 13 2018 - 10:00:01 PST
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