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In various research of atom and molecule physical movements, molecular dynamics (MD) simulation is a common tool to simulate and investigate the real molecular motion. However, it introduces a significant penalty in performance, power, electricity, and running time. Consequently, once the simulation size scales up and computing demands keep growing, it comes at substantial costs in performance and...
Molecular dynamics (MD) simulation is a common tool to study the physical movements of atoms and molecules in many research fields. However, it is an extremely time-consuming application which takes researchers weeks or months to run a single simulation when simulation size scales up and computing demands keep growing. In this paper, an improved MD implementation on Sunway TaihuLight supercomputer...
Recently, hybrid CPU/GPU cluster has been widely used to deal with compute-intensive problems, such as the subset-sum problem. The two-list algorithm is a well known approach to solve the problem. However, a hybrid MPI-CUDA dual-level parallelization of the algorithm on the cluster is not straightforward. The key challenge is how to allocate the most suitable workload to each node to achieve good...
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