Re: [AMBER] using sander in Xeon Phi

From: Alfredo Quevedo <>
Date: Wed, 12 Dec 2018 20:03:07 -0200

Thank you very much Prof. Case for the feedback,



El 13/12/2018 a las 14:42, David A Case escribió:
> 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.
> ....dac
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Prof. Dr. Mario Alfredo Quevedo.-
Laboratorio de Química Medicinal.-
Dpto. de Ciencias Farmacéuticas -
Fac. de Ciencias Químicas-
Universidad Nacional Córdoba.-
5000 Córdoba, Argentina
TE: +54 351 5353865 Int: 53355
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Received on Thu Dec 13 2018 - 10:00:02 PST
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