PATC Computational Chemistry Spring School @ CSC Helsinki

Author: Arno Proeme
Posted: 20 May 2013 | 17:43

The CSC (IT Center for Science) in Helsinki could be said to be EPCC's equivalent in Finland, at least when it comes to the provision and support of high-performance computing services to academia and industry. It has, however, a significantly wider remit including responsibilities that in the UK are fulfilled by Janet (Funet in Finland), Jisc and others. No wonder then that it employs around four times as many people as EPCC!

  

EPCC and the CSC are both Partnership for Advanced Computing in Europe (PRACE) Advanced Training Centres (PATCs). It was a PATC course - a relatively snowy spring school in computational chemistry -  that brought me to the CSC's home in the middle of the science and technology innovation district of Keilaniemi, on Helsinki's western outskirts. With Finland's role as the birthplace of Linux and SSH already in mind, the next-door proximity of CSC to the headquarters of Rovio Entertainment (of Angry Birds infamy) and Nokia served as a reminder of the country's oft-quoted strong tech heritage. In fact, Finland's strength in technological innovation had been apparent immediately after disembarking the airplane when the familiar sounds of Star Trek's LCARS emerged from a fellow passenger's phone, revealing her to be the proud user of a mobile operating system clearly lightyears ahead of Google's and Apple's latest offerings...

  

I attended the school ahead of and in preparation for my work in the APES computational chemistry software project and under the banner of both EPCC and the Software Sustainability Institute. Lectures given at the school covered classical molecular dynamics and ab initio molecular dynamics, and provided a useful whirlwind tour of the electronic structure theory on which many modern computational quantum chemistry approaches such as density functionals are based. Workshops gave an opportunity to try commonly-used software packages to solve typical molecular dynamics and molecular modelling problems.

  

The school provided me with a valuable opportunity to better understand how the aims of our APES project, namely to introduce the AMOEBA polarisable force field model into a number of prominent computational chemistry packages and to parallelise one such package, align with the interests and software preferences of various research communities and therefore how the work we will do at EPCC can better achieve those aims. From the point of view of software development, in particular parallelisation of scientific code, the parallel performance workshop on GROMACS and discussion with Sander Pronk, a GROMACS developer, provided insight into some of the adopted strategies that have helped the software achieve its popularity amongst researchers.

It was a pleasure to meet some of EPCC's Finnish counterparts and to share in the excitement at their new Cray XC30 achieving operational status, as well as to join them and other course participants in the official CSC sauna. Thanks go to Atte Sillanpää for organising the school! And to close, some pictures of a Finnish spring....