Summary: We have implemented a high-performance computing (HPC) version of ProtTest that can be executed in parallel in multicore desktops and clusters. This version, called ProtTest 3, includes new features and extended capabilities.

Availability: ProtTest 3 source code and binaries are freely available under GNU license for download from http://darwin.uvigo.es/software/prottest3, linked to a Mercurial repository at Bitbucket (https://bitbucket.org/).

Contact: dposada@uvigo.es

Supplementary information:Supplementary data are available at Bioinformatics online.

ProtTest 3

Summary: We have implemented a High Performance Computing (HPC) version of ProtTest (Abascal et al., 2007) that can be executed in parallel in multi-core desktops and clusters. This version, called ProtTest 3, includes new features and extended capabilities. Availability: ProtTest 3 source code and binaries are freely available under GNU license for download fromhttp://darwin.uvigo.es/ software/prottest3, linked to a Mercurial repository at Bitbucket

ProtTest 3: fast selection of best-t models of protein evolution

The Trilinos Project is an effort to facilitate the design, development, integration, and ongoing support of mathematical software libraries within an object-oriented framework for the solution of large-scale, complex multiphysics engineering and scientific problems. Trilinos addresses two fundamental issues of developing software for these problems: (i) providing a streamlined process and set of tools for development of new algorithmic implementations and (ii) promoting interoperability of independently developed software.Trilinos uses a two-level software structure designed around collections of packages. A Trilinos package is an integral unit usually developed by a small team of experts in a particular algorithms area such as algebraic preconditioners, nonlinear solvers, etc. Packages exist underneath the Trilinos top level, which provides a common look-and-feel, including configuration, documentation, licensing, and bug-tracking.Here we present the overall Trilinos design, describing our use of abstract interfaces and default concrete implementations. We discuss the services that Trilinos provides to a prospective package and how these services are used by various packages. We also illustrate how packages can be combined to rapidly develop new algorithms. Finally, we discuss how Trilinos facilitates high-quality software engineering practices that are increasingly required from simulation software.

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An overview of the Trilinos project

In this paper we consider productivity challenges for parallel programmers and explore ways that parallel language design might help improve end-user productivity. We offer a candidate list of desirable qualities for a parallel programming language, and describe how these qualities are addressed in the design of the Chapel language. In doing so, we provide an overview of Chapel's features and how they help address parallel productivity. We also survey current techniques for parallel programming and describe ways in which we consider them to fall short of our idealized productive programming model.

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Parallel Programmability and the Chapel Language

The use of probabilistic models of amino acid replacement is essential for the study of protein evolution, and programs like ProtTest implement different strategies to identify the best-fit model for the data at hand. For large protein alignments, this task can demand vast computational resources, preventing the justification of the model used in the analysis.

We have implemented a High Performance Computing (HPC) version of ProtTest. ProtTest-HPC can be executed in parallel in HPC environments as: (1) a GUI-based desktop version that uses multi-core processors and (2) a cluster-based version that distributes the computational load among nodes. The use of ProtTest-HPC resulted in significant performance gains, with speedups of up to 50 on a high performance cluster.

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ProtTest-HPC: fast selection of best-fit models of protein evolution

This paper introduces a new portable communication library called ARMCI. ARMCI provides one-sided communication capabilities for distributed array libraries and compiler run-time systems. It supports remote memory copy, accumulate, and synchronization operations optimized for non-contiguous data transfers including strided and generalized UNIX I/O vector interfaces. The library has been employed in the Global Arrays shared memory programming toolkit and Adlib, a Parallel Compiler Run-time Consortium run-time system.

ARMCI: A Portable Remote Memory Copy Libray for Ditributed Array Libraries and Compiler Run-Time Systems

Recently, there has been a lot of interest in using Java for parallel programming. Efforts have been hindered by lack of standard Java parallel programming APIs. To alleviate this problem, various groups started projects to develop Java message passing systems modelled on the successful Message Passing Interface (MPI). Official MPI bindings are currently defined only for C, Fortran, and C++, so early MPI-like environments for Java have been divergent. This paper relates an effort undertaken by a working group of the Java Grande Forum, seeking a consensus on an MPI-like API, to enhance the viability of parallel programming using Java.

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MPJ: MPI-like message passing for Java

A basic prerequisite for parallel programming is a good communication API The recent interest in using Java for scientific and engineering application has led to several international efforts to produce a message passing interface to support parallel computation In this paper we describe and then discuss the syntax, functionality and performance of one such interface, mpiJava, an object-oriented Java interface to MPI We first discuss the design of the mpiJava API and the issues associated with its development We then more on to briefly outline the steps necessary to ‘port’ mpiJava onto a range of operating systems, including Windows NT, Linux and Solaris In the second part of the paper we present and then discuss some performance measurements made of communications bandwidth and latency to compare mpiJava on these systems Finally, we summarise our experiences and then briefly mention work that we plan to undertake

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MPIJAVA: An Object-Oriented JAVA Interface to MPI

MPJ Express is a thread-safe Java messaging library that provides a full implementation of the mpiJava 1.2 API specification. This specification defines a MPI-like bindings for the Java language. We have implemented two communication devices as part of our library, the first, called niodev is based on the Java New I/O package and the second, called mxdev is based on the Myrinet eXpress library. MPJ Express comes with an experimental runtime, which allows portable bootstrapping of Java Virtual Machines across a cluster or network of computers. In this paper we describe the implementation of MPJ Express. Also, we present a performance comparison against various other C and Java messaging systems. A beta version of MPJ Express was released in September 2005.

Bryan Carpenter

Papers

ARMCI: A Portable Remote Memory Copy Libray for Ditributed Array Libraries and Compiler Run-Time Systems

MPJ: MPI-like message passing for Java

MPIJAVA: An Object-Oriented JAVA Interface to MPI

MPJ Express: Towards Thread Safe Java HPC

Nested parallelism for multi-core HPC systems using Java