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      Increasing the degree of parallelism using speculative execution in task-based runtime systems

      research-article
      PeerJ Computer Science
      PeerJ Inc.
      STF, Monte-Carlo, Speculation, Task-based

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          Abstract

          Task-based programming models have demonstrated their efficiency in the development of scientific applications on modern high-performance platforms. They allow delegation of the management of parallelization to the runtime system (RS), which is in charge of the data coherency, the scheduling, and the assignment of the work to the computational units. However, some applications have a limited degree of parallelism such that no matter how efficient the RS implementation, they may not scale on modern multicore CPUs. In this paper, we propose using speculation to unleash the parallelism when it is uncertain if some tasks will modify data, and we formalize a new methodology to enable speculative execution in a graph of tasks. This description is partially implemented in our new C++ RS called SPETABARU, which is capable of executing tasks in advance if some others are not certain to modify the data. We study the behavior of our approach to compute Monte Carlo and replica exchange Monte Carlo simulations.

          Most cited references30

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          Coarse-grained models for simulations of multiprotein complexes: application to ubiquitin binding.

          We develop coarse-grained models and effective energy functions for simulating thermodynamic and structural properties of multiprotein complexes with relatively low binding affinity (K(d) >1 microM) and apply them to binding of Vps27 to membrane-tethered ubiquitin. Folded protein domains are represented as rigid bodies. The interactions between the domains are treated at the residue level with amino-acid-dependent pair potentials and Debye-Hückel-type electrostatic interactions. Flexible linker peptides connecting rigid protein domains are represented as amino acid beads on a polymer with appropriate stretching, bending, and torsion-angle potentials. In simulations of membrane-attached protein complexes, interactions between amino acids and the membrane are described by residue-dependent short-range potentials and long-range electrostatics. We parameterize the energy functions by fitting the osmotic second virial coefficient of lysozyme and the binding affinity of the ubiquitin-CUE complex. For validation, extensive replica-exchange Monte Carlo simulations are performed of various protein complexes. Binding affinities for these complexes are in good agreement with the experimental data. The simulated structures are clustered on the basis of distance matrices between two proteins and ranked according to cluster population. In approximately 70% of the complexes, the distance root-mean-square is less than 5 A from the experimental structures. In approximately 90% of the complexes, the binding interfaces on both proteins are predicted correctly, and in all other cases at least one interface is correct. Transient and nonspecifically bound structures are also observed. With the validated model, we simulate the interaction between the Vps27 multiprotein complex and a membrane-tethered ubiquitin. Ubiquitin is found to bind preferentially to the two UIM domains of Vps27, but transient interactions between ubiquitin and the VHS and FYVE domains are observed as well. These specific and nonspecific interactions are found to be positively cooperative, resulting in a substantial enhancement of the overall binding affinity beyond the approximately 300 microM of the specific domains. We also find that the interactions between ubiquitin and Vps27 are highly dynamic, with conformational rearrangements enabling binding of Vps27 to diverse targets as part of the multivesicular-body protein-sorting pathway.
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            Parallel Metropolis coupled Markov chain Monte Carlo for Bayesian phylogenetic inference.

            Bayesian estimation of phylogeny is based on the posterior probability distribution of trees. Currently, the only numerical method that can effectively approximate posterior probabilities of trees is Markov chain Monte Carlo (MCMC). Standard implementations of MCMC can be prone to entrapment in local optima. Metropolis coupled MCMC [(MC)(3)], a variant of MCMC, allows multiple peaks in the landscape of trees to be more readily explored, but at the cost of increased execution time. This paper presents a parallel algorithm for (MC)(3). The proposed parallel algorithm retains the ability to explore multiple peaks in the posterior distribution of trees while maintaining a fast execution time. The algorithm has been implemented using two popular parallel programming models: message passing and shared memory. Performance results indicate nearly linear speed improvement in both programming models for small and large data sets.
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              StarPU: a unified platform for task scheduling on heterogeneous multicore architectures

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                Author and article information

                Contributors
                Journal
                PeerJ Comput Sci
                PeerJ Comput Sci
                peerj-cs
                peerj-cs
                PeerJ Computer Science
                PeerJ Inc. (San Diego, USA )
                2376-5992
                18 March 2019
                2019
                : 5
                : e183
                Affiliations
                [-1] CAMUS Team, Inria Nancy—Grand Est , Illkirch-Graffenstaden, France
                Article
                cs-183
                10.7717/peerj-cs.183
                7924448
                2af01e47-8087-4db9-9590-e5c1db32cf12
                ©2019 Bramas

                This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, reproduction and adaptation in any medium and for any purpose provided that it is properly attributed. For attribution, the original author(s), title, publication source (PeerJ Computer Science) and either DOI or URL of the article must be cited.

                History
                : 22 December 2018
                : 26 February 2019
                Funding
                The authors received no funding for this work.
                Categories
                Distributed and Parallel Computing

                stf,monte-carlo,speculation,task-based
                stf, monte-carlo, speculation, task-based

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