Metacomputing in Practice: A Distributed Compute Server for Pharmaceutical Industry

We describe a distributed high-performance compute server that has been implemented for running compute-intensive applications on a mixture of HPC systems interconnected byInter- and Intranet. With a practical industrial background, our work focusses on high availability, e#cient job load-balancing, security, and the easy integration of HPC computing into the daily work-#ow at pharmaceutical companies. The work was done in the course of the ESPRIT project Phase #A Distributed Pharmaceutical Application Server#. The client software is implemented in Java. All results are displayed in a web browser and can be forwarded to the next stage of applications used in the drug design cycle. The server software handles the job load-balancing between the participating HPC nodes and is capable of managing multi-site applications. Our environment currently supports four key applications that are used in rational drug design and drug target identi#cation. They range from the automatic functional a..