Parallel Fourier path-integral Monte Carlo calculations of absolute free energies and chemical equilibria

Jay Srinivasan; Yuri L. Volobuev; Steven L. Mielke; Donald G. Truhlar

doi:10.1016/S0010-4655(00)00052-7

Parallel Fourier path-integral Monte Carlo calculations of absolute free energies and chemical equilibria

Jay Srinivasan, Yuri L. Volobuev, Steven L. Mielke, Donald G. Truhlar

Chemistry (Twin Cities)

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

15 Scopus citations

Abstract

We present a parallel implementation of the Fourier Path Integral Monte Carlo method for calculating the absolute free energies of many-body systems. The implementation adopts the message-passing paradigm for parallelization, with the use of the Message Passing Interface (MPI) libraries. A portable computer program, written using Fortran 90, has been developed and tested on a variety of platforms such as the SGI Origin, the IBM SP, and the Cray T3D and T3E. We have used the program to demonstrate the efficacy of importance sampling in configuration space. We have also used the program to calculate the partition function, and hence the absolute free energies, of triatomic molecules and four-body systems.

Original language	English (US)
Pages (from-to)	446-464
Number of pages	19
Journal	Computer Physics Communications
Volume	128
Issue number	1
DOIs	https://doi.org/10.1016/S0010-4655(00)00052-7
State	Published - Jun 9 2000

Bibliographical note

Funding Information:
We thank Yao-Yuan Chuang for helpful discussions. This work was supported in part by the National Science Foundation under grant no. CHE97-25965.

Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.

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abstract = "We present a parallel implementation of the Fourier Path Integral Monte Carlo method for calculating the absolute free energies of many-body systems. The implementation adopts the message-passing paradigm for parallelization, with the use of the Message Passing Interface (MPI) libraries. A portable computer program, written using Fortran 90, has been developed and tested on a variety of platforms such as the SGI Origin, the IBM SP, and the Cray T3D and T3E. We have used the program to demonstrate the efficacy of importance sampling in configuration space. We have also used the program to calculate the partition function, and hence the absolute free energies, of triatomic molecules and four-body systems.",

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note = "Funding Information: We thank Yao-Yuan Chuang for helpful discussions. This work was supported in part by the National Science Foundation under grant no. CHE97-25965. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.",

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AU - Mielke, Steven L.

AU - Truhlar, Donald G.

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N2 - We present a parallel implementation of the Fourier Path Integral Monte Carlo method for calculating the absolute free energies of many-body systems. The implementation adopts the message-passing paradigm for parallelization, with the use of the Message Passing Interface (MPI) libraries. A portable computer program, written using Fortran 90, has been developed and tested on a variety of platforms such as the SGI Origin, the IBM SP, and the Cray T3D and T3E. We have used the program to demonstrate the efficacy of importance sampling in configuration space. We have also used the program to calculate the partition function, and hence the absolute free energies, of triatomic molecules and four-body systems.

AB - We present a parallel implementation of the Fourier Path Integral Monte Carlo method for calculating the absolute free energies of many-body systems. The implementation adopts the message-passing paradigm for parallelization, with the use of the Message Passing Interface (MPI) libraries. A portable computer program, written using Fortran 90, has been developed and tested on a variety of platforms such as the SGI Origin, the IBM SP, and the Cray T3D and T3E. We have used the program to demonstrate the efficacy of importance sampling in configuration space. We have also used the program to calculate the partition function, and hence the absolute free energies, of triatomic molecules and four-body systems.

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Parallel Fourier path-integral Monte Carlo calculations of absolute free energies and chemical equilibria

Abstract

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