Abstract
The task of articulating some computer programs aimed at calculating reaction probabilities and reactive cross sections of elementary atom diatom reactions as concurrent computational processes is discussed. Various parallelization issues concerned with memory and CPU requirements of the different parallel models when applied to two classes of approach to the integration of the Schrödinger equation describing atom diatom elementary reactions are addressed. Particular attention is given to the importance of computational granularity for the choice of the model.
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsPreview
Unable to display preview. Download preview PDF.
References
High Performance Fortran Forum, Scientific Programming 2(1), (1993) John Wiley and Sons
Sunderam, V.S.: PVM: A framework for parallel distributed computing. Concurrency: practice and experience. 2(4) (1990) 315–339; Geist, G.A., Sunderam, V.S.: Network based concurrent computing on the PVM system. Concurrency: practice and experience. 4 (4) (1992) 293-311; Beguelin, A., Dongarra, J., Geist, G.A., Manchek, R., Sunderam, V.S.: A user’s guide to PVM Parallel Virtual Machine. Oak Ridge National Laboratory, Tennessee (1992)
Message Passing Interface Forum, Int. J. of Supercomputer Applications 8(3/4), 1994; Smir, M., Otto, S., Huss-Ledermam, S., Walker, D., Dongarra, J.: MPI: The complete reference. MIT Press (1996)
Whaley, R.C., Walker, D., Petitet, A., Ostrouchov, S., Dongarra, J., Choi, J.: A Proposal for a Set of Parallel Basic Linear Algebra Subprograms. Lecture Notes in Computer Science 1041, (1996) 107–114
Laganà, A.: Innovative computing and detailed properties of elementary reactions using time independent approaches. Comp. Phys. Comm., 116 (1999) 1–16; Laganà, A., Crocchianti, S., Bolloni, A., Piermarini, V., Baraglia, R., Ferrini, R., Laforenza, D.: Computational granularity and parallel models to scale up reactive scattering calculations. Comp. Phys. Comm. 128 (2000) 295-314
Gervasi, O., Cicoria, D., Laganà, A., Baraglia, R.: Animazione e calcolo parallelo per lo studio delle reazioni elementary. Pixel 10 (1994) 19–26
Gallopoulos, S., Houstis, E, Rice, J.: Computer as Thinker/Doer: Problem-Solving Environments for Computational Science. IEEE Computational Science and Engineering, Summer (1994)
Laganà, A., Riganelli, A.: Computational reaction and molecular dynamics: from simple systems and rigorous methods to complex systems and approximate methods. Lecture Notes in Chemistry 75 (2000) 1–12
Balint-Kurti, G.G.: Time dependent quantum approaches to chemical reactivity. Lecture Notes in Chemistry 75 (2000) 74–87
Baraglia, R., Laforenza, D., Laganà, A.: Parallelization strategies for a reduced dimensionality calculation of quantum reactive scattering cross sections on a hypercube machine. Lecture Notes in Computer Science 919 (1995) 554–561. Baraglia, R., Ferrini, R., Laforenza, D., Laganà, A.: An optimized task-farm model to integrate reduced dimensionality Schrödinger equations on distributed memory architectures. Future Generation of Computer Systems 15 (1999) 497-512
Bolloni, A., Riganelli, A., Crocchianti, S., Laganà, A.: Parallel quantum scattering calculations applied to the dynamics of elementary reactions. Lecture Notes on Computer Science 1497 (1998) 331–337; Laganà, A, Crocchianti, S., Ochoade Aspuru, G., Gargano, R., Parker, G.A.: Parallel time independent quantum calculations of atom diatom reactivity. Lecture Notes in Computer Science 1041 (1995) 361-370.
Laganà, A, Bolloni, A., Crocchianti, S.: Quantum isotopic effects and reaction mechanism: the Li+HF reaction. Phys. Chem. Chem. Phys. 2 (2000) 535–540
Balint-Kurti, G.G., Dixon, R.N., Marston. C.C.: Grid methods for solving the Shrödinger equation and time dependent quantum dynamics of molecular photofragmentation and reactive scattering processes. International Reviews in Physical Chemistry 111(2) (1992) 317–344
V.Piermarini, V., Balint-Kurti, G.G., Gray, S., Gogtas, F., Hernandez, M.L., Laganà, A.: Wavepacket calculation of cross sections, product state distributions and branching ratios for the O(1D)+ HCl reaction. J. Phys. Chem (submitted)
Goldfield, E.M., Gray, S.K.: Mapping Coriolis-coupled quantum dynamics onto parallel computer architectures. Comp. Phys. Commun. 98 1–14
Piermarini, V., Laganà, A., Smith, L., Balint-Kurti, G.G., Allan, R.J.: Parallelism and granularity in time dependent approaches to reactive scattering calculations. PDPTA 5 (2000) 2879–2884
Vanneschi, M.: Heterogeneous High Performance Computing environment. Lecture Notes in Computer Science 1470 (1998) 21–34
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2001 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Piermarini, V., Pacifici, L., Crocchianti, S., Lagan`, A. (2001). Parallel Models for Reactive Scattering Calculations. In: Hertzberger, B., Hoekstra, A., Williams, R. (eds) High-Performance Computing and Networking. HPCN-Europe 2001. Lecture Notes in Computer Science, vol 2110. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-48228-8_20
Download citation
DOI: https://doi.org/10.1007/3-540-48228-8_20
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-42293-8
Online ISBN: 978-3-540-48228-4
eBook Packages: Springer Book Archive