The use of High Performance Computing (HPC) to compliment urgent decision making in the event of disasters is an important future potential use of supercomputers. However, the usage modes involved are rather different from how HPC has been used traditionally. As such, there are many obstacles that need to be overcome, not least the unbounded wait times in the batch system queues, to make the use of HPC in disaster response practical. In this paper, we present how the VESTEC project plans to overcome these issues and develop a working prototype of an urgent computing control system. We describe the requirements for such a system and analyse the different technologies available that can be leveraged to successfully build such a system. We finally explore the design of the VESTEC system and discuss ongoing challenges that need to be addressed to realise a production level system.

We present MIST, the Molecular Integration Simulation Toolkit, a lightweight and efficient software library written in C++ which provides an abstract interface to common molecular dynamics codes, enabling rapid and portable development of new integration schemes for molecular dynamics. The initial release provides plug-in interfaces to NAMD-Lite, GROMACS and Amber, and includes several standard integration schemes, a constraint solver, temperature control using Langevin Dynamics, and two tempering schemes. We describe the architecture and functionality of the library and the C and Fortran APIs which can be used to interface additional MD codes to MIST.We show, for a range of test systems, that MIST introduces negligible overheads for serial, shared-memory parallel, and GPU-accelerated cases, except for Amber where the native integrators run directly on the GPU itself.As a demonstration of the capabilities of MIST, we describe a simulated tempering simulation used to study the free energy landscape of Alanine-12 in both vacuum and detailed solvent conditions. PROGRAM SUMMARYProgram Title: MIST -Molecular Integration Simulation Toolkit Licensing provisions: BSD 2-clause Programming language: C++ (C and Fortran interfaces) Nature of problem: Production Molecular Dynamics codes have become increasingly complex, making it difficult to implement new functionality, especially algorithms that modify the core MD integration loop. This places a barrier in the way of new algorithms making their way from theory to implementation. Solution method: MIST provides a simplified abstract interface for integrator developers that may be interfaced via source-code patches and a library API to a variety of MD codes, with minimal loss of performance. Restrictions and Unusual features:MIST interfaces only to specific versions of MD codes: Amber 14, Gromacs 5.0.2 and NAMD-Lite 2.0.3 Comments: MIST is freely available from https://bitbucket.org/extasy-project/mist.

In this paper we present a workflow management system which permits the kinds of data-driven workflows required by urgent computing, namely where new data is integrated into the workflow as a disaster progresses in order refine the predictions as time goes on. This allows the workflow to adapt to new data at runtime, a capability that most workflow management systems do not possess. The workflow management system was developed for the EU-funded VESTEC project, which aims to fuse HPC with real-time data for supporting urgent decision making. We first describe an example workflow from the VESTEC project, and show why existing workflow technologies do not meet the needs of the project. We then go on to present the design of our Workflow Management System, describe how it is implemented into the VESTEC system, and provide an example of the workflow system in use for a test case.

Technological advances are creating exciting new opportunities that have the potential to move HPC well beyond traditional computational workloads. In this paper we focus on the potential for HPC to be instrumental in responding to disasters such as wildfires, hurricanes, extreme flooding, earthquakes, tsunamis, winter weather conditions, and accidents. Driven by the VESTEC EU funded H2020 project, our research looks to prove HPC as a tool not only capable of simulating disasters once they have happened, but also one which is able to operate in a responsive mode, supporting disaster response teams making urgent decisions in real-time. Whilst this has the potential to revolutionise disaster response, it requires the ability to drive HPC interactively, both from the user's perspective and also based upon the arrival of data. As such interactivity is a critical component in enabling HPC to be exploited in the role of supporting disaster response teams so that urgent decision makers can make the correct decision first time, every time.

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