OPAL: A multiscale multicenter simulation package based on MPI‐2 protocol |
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Authors: | Chao Cao Yun‐wen Chen Yuning Wu Erik Deumens Hai‐Ping Cheng |
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Institution: | Quantum Theory Project, Department of Physics, University of Florida, Gainesville, FL 32611 |
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Abstract: | By using MPI‐2 standard, we designed and implemented a new multiscale simulation architecture OPAL. It requires minimum modification to existing simulation code as maintaining the execution efficiency. The new architecture is capable of dynamical region identification, dynamical process spawning, and is grid‐computing friendly. We demonstrated its usage and power with a simple test case: NaCl dissociation in water. The code shows excellent linear scaling capability, and no obvious degradation is observed. The communication time used by OPAL is negligible compared with its execution time, proving its high efficiency. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 |
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Keywords: | multiscale simulation hybrid quantum‐classical solvation water |
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