HPC Cloud for Scientific and Business Applications: Taxonomy, Vision, and Research Challenges

High Performance Computing (HPC) clouds are becoming an alternative to on-premise clusters for executing scientific applications and business analytics services. Most research efforts in HPC cloud aim to understand the cost-benefit of moving resource-intensive applications from on-premise environments to public cloud platforms. Industry trends show hybrid environments are the natural path to get the best of the on-premise and cloud resources---steady (and sensitive) workloads can run on on-premise resources and peak demand can leverage remote resources in a pay-as-you-go manner. Nevertheless, there are plenty of questions to be answered in HPC cloud, which range from how to extract the best performance of an unknown underlying platform to what services are essential to make its usage easier. Moreover, the discussion on the right pricing and contractual models to fit small and large users is relevant for the sustainability of HPC clouds. This paper brings a survey and taxonomy of efforts in HPC cloud and a vision on what we believe is ahead of us, including a set of research challenges that, once tackled, can help advance businesses and scientific discoveries. This becomes particularly relevant due to the fast increasing wave of new HPC applications coming from big data and artificial intelligence.Comment: 29 pages, 5 figures, Published in ACM Computing Surveys (CSUR

LIKWID Monitoring Stack: A flexible framework enabling job specific performance monitoring for the masses

System monitoring is an established tool to measure the utilization and health of HPC systems. Usually system monitoring infrastructures make no connection to job information and do not utilize hardware performance monitoring (HPM) data. To increase the efficient use of HPC systems automatic and continuous performance monitoring of jobs is an essential component. It can help to identify pathological cases, provides instant performance feedback to the users, offers initial data to judge on the optimization potential of applications and helps to build a statistical foundation about application specific system usage. The LIKWID monitoring stack is a modular framework build on top of the LIKWID tools library. It aims on enabling job specific performance monitoring using HPM data, system metrics and application-level data for small to medium sized commodity clusters. Moreover, it is designed to integrate in existing monitoring infrastructures to speed up the change from pure system monitoring to job-aware monitoring.Comment: 4 pages, 4 figures. Accepted for HPCMASPA 2017, the Workshop on Monitoring and Analysis for High Performance Computing Systems Plus Applications, held in conjunction with IEEE Cluster 2017, Honolulu, HI, September 5, 201

Exploration of Reaction Pathways and Chemical Transformation Networks

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure