From owner-chemistry@ccl.net Wed Nov 13 21:13:00 2013
From: "Michael Sullivan (IHPC) Michael#,#ihpc.a-star.edu.sg" <owner-chemistry__server.ccl.net>
To: CCL
Subject: CCL: Recommendation for QMD Review
Message-Id: <-49338-131113205108-31226-bLHr8ftGhfwSK+wGYgxfQQ__server.ccl.net>
X-Original-From: "Michael Sullivan (IHPC)" <Michael_-_ihpc.a-star.edu.sg>
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Date: Thu, 14 Nov 2013 09:50:56 +0800
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Sent to CCL by: "Michael Sullivan (IHPC)" [Michael-.-ihpc.a-star.edu.sg]
Bill,

I would also consider Quantum ESPRESSO (http://www.quantum-espresso.org/). It can run on GPUs and has a number of good packages for post-processing. The reference for QE is here:

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, R. M. Wentzcovitch, J.Phys.:Condens.Matter 21, 395502 (2009), http://arxiv.org/abs/0906.2569 http://dx.doi.org/10.1088/0953-8984/21/39/395502

I find QE pretty easy to use and scales quite well.

Mike
michael]_[ihpc.a-star.edu.sg
http://www.ihpc.a-star.edu.sg/

On 14 Nov, 2013, at 4:03 am, Laidig, Bill laidig.wd]=[pg.com <owner-chemistry]_[ccl.net> wrote:

>
> Sent to CCL by: "Laidig, Bill" [laidig.wd-.-pg.com]
> Hi,
>
> I am currently trying to decide what QMD program(s) to advocate for our modeling group and am looking for a review(s) of the current state-of-the-art in terms of:
>
> 1) Theory (what methodologies are in use, best practices, frontiers, areas of agreement/disagreement);
> 2) Programs (speed, scaling behavior in CPUs/GPUs, ease of use, analysis abilities, cost...);
> 3) Simulations (practical limits in box size, atoms number, element types, addition of constraints/pathways...)
>
> Most of what I have found is either too specific or biased.
>
> By the way, what I mean by QMD is Born-Oppenheimer dynamics (classical nuclei with QM electrons), either CP or PAW  based.  I am leaning toward Abinit (scales well, free) or VASP (fast, not free), but am pretty open to other suggestions.   I am a traditional quantum chemist by training and have a lot of classical protein simulation experience as well, but not very knowledgable about  plane wave simulations.  I really want to find out what  folks are using now and the computational cost in CPU hrs. for systems as a function of box size and simulation length.
>
> Thanks,
> Bill
>
> Bill Laidig
> BRTC-BRB
> 8611 Becket Rd
> West Chester, OH
> 45069-7053>
>


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