Scientists and academics need to run computer simulations designed to imitate a real-life situation – such as exploring how a new drug will attack a cancer cell – using the advanced capability and power of supercomputers. This can be a daunting task as these very high-speed, high-tech computers are expensive to run and can be both difficult and very time consuming to use. Each machine is likely to have a different interface – so the user would have to spend time learning about each system and then write separate configuration files for each one before they could run a simulation.
Additionally, users will need to write a submission file for each simulation, so if an experienced user is running 1,000 simulations they will usually need 1,000 submission files. This manual preparation not only takes a lot of time but also increases the risk of errors being made.
Longbow is a tool that runs simulations on supercomputers whilst giving the impression that they are running on your own desktop or laptop computer. Developed by the High End Computing consortia for Biosimulation (HEC-Biosim*), Longbow will:
• Automatically create the configuration files required to run high-end simulations, lowering technological barriers to make complicated computing infrastructure simple. Users no longer need to spend time reading documentation before sending a simulation; they can just submit it and forget it. Longbow is pre-programmed with defaults for different systems, so it will learn the new system and adapt to the individual computer’s configuration.
• Write the submission files for each simulation, so what might have taken several weeks to prepare manually now takes less than a second. Longbow will create the files and perform checks – and it doesn’t make mistakes.
• Mimic the software the user is familiar with; so there is a very low learning curve from what they are already doing to having the power of a supercomputer at their fingertips.
• Provide seamless file transfers to bring data back to the user – so although the simulation could be running on millions of processors a thousand miles away, it appears to be running on their own laptop or desktop.
• Save vast amounts of time and money, which in turn enhances the value of the research grant or other funding stream.
Longbow has already been used successfully in a number of experiments, including:
- new drug discovery and design
- development of more environmentally-friendly engines
- greater understanding of DNA.
To hear more about Longbow and how it is being used, and to find out how to obtain the tool for your own use, please download the full Longbow Case Study.
Feature on UKRI/STFC website
SCD Highlights Report