Interoperable job submission and management with GridSAM, JMEA, and UNICORE

Achieving interoperability between Grid infrastructures is required by all us-ers consuming computing time for projects spanning across Grid domain boundaries. Standards naturally evolve slowly and on Grid level only a few have been proposed and widely accepted so far, among them JSDL. This pa-per describes how GridSAM which supports JSDL in combination with JMEA can be used to submit jobs to a UNICORE infrastructure and hence how the number of Grid projects accessible via GridSAM can be increased right now

The MIGenAS integrated bioinformatics toolkit for web-based sequence analysis

We describe a versatile and extensible integrated bioinformatics toolkit for the analysis of biological sequences over the Internet. The web portal offers convenient interactive access to a growing pool of chainable bioinformatics software tools and databases that are centrally installed and maintained by the RZG. Currently, supported tasks comprise sequence similarity searches in public or user-supplied databases, computation and validation of multiple sequence alignments, phylogenetic analysis and protein–structure prediction. Individual tools can be seamlessly chained into pipelines allowing the user to conveniently process complex workflows without the necessity to take care of any format conversions or tedious parsing of intermediate results. The toolkit is part of the Max-Planck Integrated Gene Analysis System (MIGenAS) of the Max Planck Society available at (click ‘Start Toolkit’)

Accounting Facilities in the European Supercomputing Grid DEISA

Account management and resource usage monitoring are essential services for production Grids. The scope of a production Grid infrastructure, the heterogeneity of resources and services, the typical community usage profiles, and the depth of integration of the resource providers regarding operational procedures and policies imply specific requirements for accounting facilities. We present the accounting facilities currently used in production in the Distributed European Infra-structure for the Supercomputing Applications (DEISA). DEISA is a consortium of leading national supercomputing centres currently deploying and operating a persistent, production quality, distributed su-percomputing environment with continental scope. The DEISA accounting facilities gather information from the site-local batch systems and the distributed DEISA user administration system, and generate XML usage records conforming to the OGF usage record specification which are then stored locally in a XML data base at each DEISA site. The distributed accounting information can be fetched by clients such as users, project supervisors, site accounting managers and DEISA supervisors. The information is made available by site-local WSRF-compliant accounting information services that allow for a fine-grained setting of access rights. Each authorized client gets a specific view on the accounting information according to one of the following roles: a) a site accounting manager imports usage records of related home-site users from all DEISA sites for longterm archiving, b) a project supervisor retrieves information to assess the resource usage by his project partners, c) a DEISA supervisor (e.g. someone overlooking the usage on behalf of the DEISA executive committee) gets a report on the global usage of DEISA resources, and d) the user who can retrieve all the accounting information related to his own jobs. The privacy and integrity of the data provided and transferred from the accounting information service running at each site is guaranteed using X.509 certificates for mutual authentication and secure communication channels

Facilitate SIMD-Code-Generation in the Polyhedral Model by Hardware-aware Automatic Code-Transformation

Although Single Instruction Multiple Data (SIMD) units are available in general purpose processors already since the 1990s, state-of-the-art compilers are often still not capable to fully exploit them, i.e., they may miss to achieve the best possible performance. We present a new hardware-aware and adaptive loop tiling approach that is based on polyhedral transformations and explicitly dedicated to improve on auto-vectorization. It is an extension to the tiling algorithm implemented within the PluTo framework. In its default setting, PluTo uses static tile sizes and is already capable to enable the use of SIMD units but not primarily targeted to optimize it. We experimented with different tile sizes and found a strong relationship between their choice, cache size parameters and performance. Based on this, we designed an adaptive procedure that specifically tiles vectorizable loops with dynamically calculated sizes. The blocking is automatically fitted to the amount of data read in loop iterations, the available SIMD units and the cache sizes. The adaptive parts are built upon straightforward calculations that are experimentally verified and evaluated. Our results show significant improvements in the number of instructions vectorized, cache miss rates and, finally, running times

Facilitate SIMD-Code-Generation in the Polyhedral Model by Hardware-aware Automatic Code-Transformation

Although Single Instruction Multiple Data (SIMD) units are available in general purpose processors already since the 1990s, state-of-the-art compilers are often still not capable to fully exploit them, i.e., they may miss to achieve the best possible performance. We present a new hardware-aware and adaptive loop tiling approach that is based on polyhedral transformations and explicitly dedicated to improve on auto-vectorization. It is an extension to the tiling algorithm implemented within the PluTo framework. In its default setting, PluTo uses static tile sizes and is already capable to enable the use of SIMD units but not primarily targeted to optimize it. We experimented with different tile sizes and found a strong relationship between their choice, cache size parameters and performance. Based on this, we designed an adaptive procedure that specifically tiles vectorizable loops with dynamically calculated sizes. The blocking is automatically fitted to the amount of data read in loop iterations, the available SIMD units and the cache sizes. The adaptive parts are built upon straightforward calculations that are experimentally verified and evaluated. Our results show significant improvements in the number of instructions vectorized, cache miss rates and, finally, running times

A Federation of Language Archives Enabling Future eHumanities Scenarios

This paper describes the need for new infrastructures for future eScience scenarios in the humanities. Three projects working on different aspects of these infrastructures are examined in detail. The first project is trying to achieve a federation of archives, developing an integration layer at the level of localization, access to and referring to an archive’s raw data objects. The other two try to achieve interoperability at the level of semantic interpretation of linguistic data-types and tagging systems. The project’s different approaches to this problem show the trade-of between flexibility and the user’s workload. All three approaches give an impression about the necessary steps to come to an eHumanities scenario

A Novel Potassium Channel in Lymphocyte Mitochondria

The margatoxin-sensitive Kv1.3 is the major potassium channel in the plasma membrane of T lymphocytes. Electron microscopy, patch clamp, and immunological studies identified the potassium channel Kv1.3, thought to be localized exclusively in the cell membrane, in the inner mitochondrial membrane of T lymphocytes. Patch clamp of mitoplasts and mitochondrial membrane potential measurements disclose the functional expression of a mitochondrial margatoxin-sensitive potassium channel. To identify unambiguously the mitochondrial localization of Kv1.3, we employed a genetic model and stably transfected CTLL-2 cells, which are genetically deficient for this channel, with Kv1.3. Mitochondria isolated from Kv1.3-reconstituted CTLL-2 expressed the channel protein and displayed an activity, which was identical to that observed in Jurkat mitochondria, whereas mitochondria of mock-transfected cells lacked a channel with the characteristics of Kv1.3. Our data provide the first molecular identification of a mitochondrial potassium conductance

Mesoscale modelling of polyelectrolyte electrophoresis

The electrophoretic behaviour of flexible polyelectrolyte chains ranging from single monomers up to long fragments of hundred repeat units is studied by a mesoscopic simulation approach. Abstracting from the atomistic details of the polyelectrolyte and the fluid, a coarse-grained molecular dynamics model connected to a mesoscopic fluid described by the Lattice Boltzmann approach is used to investigate free-solution electrophoresis. Our study demonstrates the importance of hydrodynamic interactions for the electrophoretic motion of polyelectrolytes and quantifies the influence of surrounding ions. The length-dependence of the electrophoretic mobility can be understood by evaluating the scaling behavior of the effective charge and the effective friction. The perfect agreement of our results with experimental measurements shows that all chemical details and fluid structure can be safely neglected, and a suitable coarse-grained approach can yield an accurate description of the physics of the problem, provided that electrostatic and hydrodynamic interactions between all entities in the system, i.e., the polyelectrolyte, dissociated counterions, additional salt and the solvent, are properly accounted for. Our model is able to bridge the single molecule regime of a few nm up to macromolecules with contour lengths of more than 100 nm, a length scale that is currently not accessible to atomistic simulations.Comment: 23 pages, 9 figures, to be presented at Faraday Discussion 14

Pure functions in C: A small keyword for automatic parallelization

© 2020, The Author(s). The need for parallel task execution has been steadily growing in recent years since manufacturers mainly improve processor performance by increasing the number of installed cores instead of scaling the processor’s frequency. To make use of this potential, an essential technique to increase the parallelism of a program is to parallelize loops. Several automatic loop nest parallelizers have been developed in the past such as PluTo. The main restriction of these tools is that the loops must be statically analyzable which, among other things, disallows function calls within the loops. In this article, we present a seemingly simple extension to the C programming language which marks functions without side-effects. These functions can then basically be ignored when the automatic parallelizer checks the parallelizability of loops. We integrated the approach into the GCC compiler toolchain and evaluated it by running several real-world applications. Our experiments show that the C extension helps to identify additional parallelization opportunities and, thus, to significantly increase the performance of applications

Pure functions in C: A small keyword for automatic parallelization

© 2017 IEEE. The need for parallel task execution has been steadily growing in recent years since manufacturers mainly improve processor performance by scaling the number of installed cores instead of the frequency of processors. To make use of this potential, an essential technique to increase the parallelism of a program is to parallelize loops. However, a main restriction of available tools for automatic loop parallelization is that the loops often have to be 'polyhedral' and that it is, e.g., not allowed to call functions from within the loops.In this paper, we present a seemingly simple extension to the C programming language which marks functions without side-effects. These functions can then basically be ignored when checking the parallelization opportunities for polyhedral loops. We extended the GCC compiler toolchain accordingly and evaluated several real-world applications showing that our extension helps to identify additional parallelization chances and, thus, to significantly enhance the performance of applications