Abstract
In this work we discuss several key aspects for an efficient implementation and deployment of large-scale quantum Monte Carlo (QMC) simulations for chemical applications on petaflops infrastructures. Such aspects have been implemented in the QMC=Chem code developed at Toulouse (France). First, a simple, general, and fault-tolerant simulation environment adapted to QMC algorithms is presented. Second, we present a study of the parallel efficiency of the QMC=Chem code on the Curie machine (TGCC-GENCI, CEA France) showing that a very good scalability can be maintained up to 80 000 cores. Third, it is shown that a great enhancement in performance with the single-core optimization tools developed at Versailles (France) can be obtained.
Access provided by Autonomous University of Puebla. Download to read the full chapter text
Chapter PDF
Similar content being viewed by others
Keywords
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
References
Caffarel, M.: Quantum monte carlo methods in chemistry. In: Encyclopedia of Applied and Computational Mathematics. Springer (2011), http://qmcchem.ups-tlse.fr/files/caffarel/qmc.pdf
See web site: Quantum Monte Carlo for Chemistry@Toulouse, http://qmcchem.ups-tlse.fr
Monari, A., Scemama, A., Caffarel, M.: Large-scale quantum monte carlo electronic structure calculations on the egee grid. In: Davoli, F., Lawenda, M., Meyer, N., Pugliese, R., Wäglarz, J., Zappatore, S. (eds.) Remote Instrumentation for eScience and Related Aspects, pp. 195–207. Springer, New York (2012), http://dx.doi.org/10.1007/978-1-4614-0508-5_13
Caffarel, M., Scemama, A.: Large-scale quantum monte carlo simulations for chemistry. Technical Report PA0356, PRACE Preparatory Access Call (April 2011), http://qmcchem.ups-tlse.fr/files/scemama/Curie.pdf
Assaraf, R., Caffarel, M., Khelif, A.: Diffusion monte carlo methods with a fixed number of walkers. Phys. Rev. E 61 (2000)
The GNU profiler, http://sourceware.org/binutils/docs-2.18/gprof/index.html
Wolf, F.: Scalasca. In: Encyclopedia of Parallel Computing, pp. 1775–1785. Springer (October 2011)
Treibig, J., Hager, G., Wellein, G.: Likwid: A lightweight performance-oriented tool suite for x86 multicore environments. In: 39th International Conference on Parallel Processing Workshops (ICPPW), pp. 207–216 (September 2010)
Anderson, E., Bai, Z., Dongarra, J., Greenbaum, A., McKenney, A., Du Croz, J., Hammerling, S., Demmel, J., Bischof, C., Sorensen, D.: Lapack: a portable linear algebra library for high-performance computers. In: Proceedings of the 1990 ACM/IEEE Conference on Supercomputing, Supercomputing 1990, pp. 2–11. IEEE Computer Society Press, Los Alamitos (1990)
Dongarra, J.J., Du Croz, J., Hammarling, S., Hanson, R.J.: An extended set of fortran basic linear algebra subprograms. ACM Trans. Math. Softw. 14, 1–17 (1988)
Djoudi, L., Barthou, D., Carribault, P., Lemuet, C., Acquaviva, J.-T., Jalby, W.: MAQAO: Modular assembler quality Analyzer and Optimizer for Itanium 2. In: Workshop on EPIC Architectures and Compiler Technology, San Jose, California, United-States (March 2005)
Koliai, S., Zuckerman, S., Oseret, E., Ivascot, M., Moseley, T., Quang, D., Jalby, W.: A balanced approach to application performance tuning. In: Gao, G.R., Pollock, L.L., Cavazos, J., Li, X. (eds.) LCPC 2009. LNCS, vol. 5898, pp. 111–125. Springer, Heidelberg (2010)
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2013 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Scemama, A., Caffarel, M., Oseret, E., Jalby, W. (2013). QMC=Chem: A Quantum Monte Carlo Program for Large-Scale Simulations in Chemistry at the Petascale Level and beyond. In: Daydé, M., Marques, O., Nakajima, K. (eds) High Performance Computing for Computational Science - VECPAR 2012. VECPAR 2012. Lecture Notes in Computer Science, vol 7851. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-38718-0_14
Download citation
DOI: https://doi.org/10.1007/978-3-642-38718-0_14
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-38717-3
Online ISBN: 978-3-642-38718-0
eBook Packages: Computer ScienceComputer Science (R0)