The H + H 2 exchange reaction constitutes an excellent benchmark with which to test dynamical theories against experiments. The H + D 2 (vibrational quantum number v = 0, rotational quantum number j = 0) reaction has been studied in crossed molecular beams at a collision energy of 1.28 electron volts, with the use of the technique of Rydberg atom time-of-flight spectroscopy. The experimental resolution achieved permits the determination of fully rovibrational state-resolved differential cross sections. The high-resolution data allow a detailed assessment of the applicability and quality of quasi-classical trajectory (QCT) and quantum mechanical (QM) calculations. The experimental results are in excellent agreement with the QM results and in slightly worse agreement with the QCT results. This theoretical reproduction of the experimental data was achieved without explicit consideration of geometric phase effects.

MULTICLUSTAL is a Perl script designed to automate the process of alignment parameter choice for Clustal W with the goal of generating high quality multiple sequence alignments.

SUMMARYThe paper presents basic design decisions taken in the implementation of a novel distributed program design framework Program Execution Governed by Asynchronous SUpervision of States in Distributed Applications (PEGASUS DA). This framework supports application program execution control design based on evolved automated program global states monitoring. The framework provides to a programmer a readyto-use infrastructure for defining and handling local and global application states to be used as the basis for program execution control decisions. The paper presents how the provided infrastructure can be used for automated construction of strongly consistent application global states. Also, the use of global states for graphically supported specification of distributed program execution control is covered for clusters of multicore processors based on multithreading and message passing. Both architecture and implementation solutions applied for PEGASUS DA are discussed. Especially, multivariant algorithms for construction of program strongly consistent global states and methods for their use in the design of distributed program global execution control are shown. The use of PEGASUS DA is illustrated with an example of a traveling salesman problem solved by the branch and bound method.

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An extension of the graphical parallel program design system P-GRADE towards specification of program execution control based on global application state monitoring is presented. De-coupled structured specifications of computational and control elements of parallel programs are assumed. Special synchronizer processes collect process state messages supplied with time interval timestamps and construct strongly consistent application states. Control predicates are evaluated on these states by synchronizers. As a result, control signals can be sent to application processes to stimulate desired reactions to the predicates. The signals can cause asynchronous computation activation or cancellation. Implementation of a parallel program of Traveling Salesman Problem (TSP) solved by branch-and-bound (B&B) method is described to illustrate properties of the new system. parallel program design, graphical support tools, synchronization-based control, global program states.Abstract:

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