LEADER Contents HPC trends
Hsueh-Li Wang discusses HPC trends that include data analysis, virtualisation and how hardware developers are looking to solve the challenges in HPC performance
Exascale ambitions Quantum research at LBL
Experimental physicists at Lawrence Berkeley have demonstrated error characterisation on their qutrit quantum processor
Laboratory informatics Cheminformatics
Advances in laboratory software are helping to enhance scientists ability to design new drugs, finds Sophia Ktori
Sponsored content Empowering chemistry research Advancing laboratory thinking
Modelling and simulation Multibody dynamics
Resources News
The latest news stories in scientific computing Suppliers directory
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Merck’s retrosynthesis design software gives chemists the freedom to generate a synthetic route for just about any desired chemical compound
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Thermo Fisher’s James Pena gives his thoughts on how scientists can advance their research with cloud technology in the lab
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Simon McIntosh-Smith discusses the role of the ExCALIBUR project in ensuring that UK research is at the forefront of HPC
12 Autumn 2021 l Issue 177
Robert Roe Editor
High performance computing Tech focus: Cluster management
This article highlights software tools that can help scientists to more easily develop or port applications for HPC
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This article examines a selection of cluster management tools for HPC Tech focus: Software tools
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A focus on the future
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As the final issue of Scientific Computing World, this year there is a focus on the future and the innovative ways that computing is helping to shape scientific research. In this issue there are examples of how computing is evolving with new and emerging technologies, such as AI beginning to find real-world applications. Similarly, new paradigms in computing, such as quantum, are gaining momentum and overcoming technological challenges. This is a hugely exciting time for scientists as the resources available to them continue to increase at an astonishing rate. On page 4, coverage of the high-
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Gemma Church examines the democratisation of MultiBody Dynamics (MBD) simulation and the impact of advancing electrification
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performance computing industry begins with two tech focus articles, looking at tools for cluster management, and application development and porting on page 4 and 6 respectively. Next, on page 8, there is a piece on HPC trends and how hardware vendors are overcoming challenges to future hardware performance increases. On page 10 there is an interview with Simon McIntosh-Smith who discusses the role of the ExCALIBUR project in ensuring that UK research is at the forefront of HPC. This is a multi-year project that aims to ensure UK scientific codes are ready to meet the demands of exascale systems. Finally, on page 12 is an article which looks at the research of experimental physicists at Lawrence Berkeley, who are creating their own quantum processors. The laboratory informatics section
starts on page 14, with Sophia Ktori’s feature on cheminformatics and how the software is helping to drive the development of new drugs. On page 20 there is an article which takes a look at a new innovation laboratory driving AI and computational methods in biotech. The modelling and simulation feature on page 23 of this issue focuses on the use of multibody dynamics simulation. Gemma Church finds that democratisation of complex software is driving new product development and increasing the impact of electrification.
Autumn 2021 Scientific Computing World 3
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