Lab Home | Phone | Search
Center for Nonlinear Studies  Center for Nonlinear Studies
 Home 
 People 
 Current 
 Affiliates 
 Visitors 
 Students 
 Research 
 ICAM-LANL 
 Publications 
 Conferences 
 Workshops 
 Sponsorship 
 Talks 
 Colloquia 
 Colloquia Archive 
 Seminars 
 Postdoc Seminars Archive 
 Quantum Lunch 
 Quantum Lunch Archive 
 CMS Colloquia 
 Q-Mat Seminars 
 Q-Mat Seminars Archive 
 P/T Colloquia 
 Archive 
 Kac Lectures 
 Kac Fellows 
 Dist. Quant. Lecture 
 Ulam Scholar 
 Colloquia 
 
 Jobs 
 Postdocs 
 CNLS Fellowship Application 
 Students 
 Student Program 
 Visitors 
 Description 
 Past Visitors 
 Services 
 General 
 
 History of CNLS 
 
 Maps, Directions 
 CNLS Office 
 T-Division 
 LANL 
 
Wednesday, March 08, 2017
3:00 PM - 4:00 PM
CNLS Conference Room (TA-3, Bldg 1690)

Seminar

Scalable and Fast Heterogeneous Molecular Simulation with Predictive Parallelization Schemes

Horacio Vargas Guzman
Max Planck Institute for Polymer Research

Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a permanent development of new simulation methods and optimizing algorithms. In computational terms, those methods require parallelization schemes that make a productive use of computational resources for each simulation and from its genesis. Here, we introduce the heterogeneous domain decomposition algorithm which is a combinationof a heterogeneity sensitive spatial domain decomposition with an a priori sliding subdomain-walls procedure. The algorithm modeling is presented for dual resolution systems and inhomogeneous binary fluids, in terms of scaling properties as a function of the size of the low-resolution region and the high to low resolutions ratio. We also show the algorithm competences, by comparing it to its initial domain decomposition algorithms and dynamic load balancing schemes. Specifically, two representative molecular systems have been simulated and compared to the heterogeneous domain decomposition proposed in this work. These two systems comprise an adaptive resolution simulation of a biomolecule solvated in water and a phase separated binary Lennard-Jones fluid.

Host: Christoph Junghans