Abstract
A two-level parallel code for Ehrenfest force calculations in ab initio molecular dynamics simulations was developed for a shared memory multiprocessor cluster. Coarse-grain parallelism was implemented by atomic decomposition and a fine-grained parallelism was exploited to perform matrix multiplications. This two-level parallelism efficiently enhances the speed of computations.
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Acknowledgements
We thank Dr. Roland Allen for thoughtful discussions. This work was supported by the National Natural Science Foundation of China (No. 21073242). The Computer Facility at Chongqing University of Posts and Telecommunications provided computational assistance.
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Li, H., Sun, S., Tang, H. et al. Two-level parallelization of Ehrenfest force calculations in ab initio molecular dynamics simulation. Cluster Comput 15, 255–263 (2012). https://doi.org/10.1007/s10586-012-0217-8
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DOI: https://doi.org/10.1007/s10586-012-0217-8