- We have developed a performance prediction model for non-bonded interaction computations in molecular dynamics simulations, thereby predicting the optimal cell dimension in a lin...
Manaschai Kunaseth, Rajiv K. Kalia, Aiichiro Nakan...
Abstract We discuss data production rates and their impact on the performance of scientific applications using parallel computers. On one hand, too high rates of data production c...
Terry W. Clark, L. Ridgway Scott, Stanislaw Wloked...
We present a novel simulation tool to study fluid mixtures that are simultaneously chemically reacting and adsorbing within a molecularly porous material. The method is a combinat...
— Biomolecular simulations play a key role in the study of complex biological processes at microscopic levels in which macromolecules such as proteins are involved. The simulatio...
Yudong Sun, Steve McKeever, Kia Balali-Mood, Mark ...
In contrast to traditional terascale simulations that have known, fixed data inputs, dynamic data-driven (DDD) applications are characterized by unknown data and informed by dynam...
Volkan Akcelik, George Biros, Andrei Draganescu, J...