CCL: Recommendation for QMD Review

 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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