Parallelization of Molecular-Dynamics Simulations Using Tasks
نویسندگان
چکیده
منابع مشابه
Efficient parallelization of molecular dynamics simulations with short-ranged forces
Recently, an alternative strategy for the parallelization of molecular dynamics simulations with short-ranged forces has been proposed. In this work, this algorithm is tested on a variety of multi-core systems using three types of benchmark simulations. The results show that the new algorithm gives consistent speedups which are depending on the properties of the simulated system either comparab...
متن کاملMolecular Dynamics Simulations of Freezing Behavior of Pure Water and 14% Water-NaCl Mixture Using the Coarse-Grained Model
We performed molecular dynamics simulations using the coarse-grained model to study the freezing behavior of pure water and 14% water-salt mixture in a wide range of temperatures for a very long time around 50 nanoseconds. For the salty water, an interface in nanoscale was used. For both systems, the f...
متن کاملOn the parallelization of molecular dynamics codes ✩
Molecular dynamics (MD) codes present a high degree of spatial data locality and a significant amount of independent computations. However, most of the parallelization strategies are usually based on the manual transformation of sequential programs either by completely rewriting the code with message passing routines or using specific libraries intended for writing new MD programs. In this pape...
متن کاملParallelization of the Fast Multipole Method for Molecular Dynamics Simulations on Multicore Computers
We have parallelized the fast multipole method (FMM) on multicore computers using OpenMP programming model. The FMM is the one of the fastest approximate force calculation algorithms for molecular dynamics simulations. Its computational complexity is linear. Parallelization of FMM on multicore computers using OpenMP has been reported since the multicore processors become increasingly popular. H...
متن کاملEfficient Parallelization of Short-Range Molecular Dynamics Simulations on Many-Core Systems
This article introduces a highly parallel algorithm for molecular dynamics simulations with short-range forces on single node multi- and many-core systems. The algorithm is designed to achieve high parallel speedups for strongly inhomogeneous systems like nanodevices or nanostructured materials. In the proposed scheme the calculation of the forces and the generation of neighbor lists are divide...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: MRS Proceedings
سال: 2015
ISSN: 0272-9172,1946-4274
DOI: 10.1557/opl.2015.113