OPAL: A multiscale multicenter simulation package based on MPI-2 protocol

Chao Cao; Yun Wen Chen; Yuning Wu; Erik Deumens; Hai Ping Cheng

doi:10.1002/qua.22916

OPAL: A multiscale multicenter simulation package based on MPI-2 protocol

Chao Cao^*, Yun Wen Chen, Yuning Wu, Erik Deumens, Hai Ping Cheng

^*Corresponding author for this work

University of Florida

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

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.

Original language	English
Pages (from-to)	4020-4029
Number of pages	10
Journal	International Journal of Quantum Chemistry
Volume	111
Issue number	15
DOIs	https://doi.org/10.1002/qua.22916
State	Published - Dec 2011
Externally published	Yes

Keywords

hybrid quantum-classical
multiscale simulation
solvation
water

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10.1002/qua.22916

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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.",

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AU - Cao, Chao

AU - Chen, Yun Wen

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AU - Deumens, Erik

AU - Cheng, Hai Ping

PY - 2011/12

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AB - 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.

KW - hybrid quantum-classical

KW - multiscale simulation

KW - solvation

KW - water

UR - https://www.scopus.com/pages/publications/80053552603

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DO - 10.1002/qua.22916

M3 - 文章

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JF - International Journal of Quantum Chemistry

IS - 15

ER -

OPAL: A multiscale multicenter simulation package based on MPI-2 protocol

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Keywords

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