Nicholas J. Wright, Advanced Technologies Group Lead, National Energy Research Computing Center
Bert de Jong, Scientific Computing Group Lead, Computational Research Division
Hans Johansen, Applied Numerical Algorithms Group, Computational Research Division
The Intel Parallel Computing Center at Lawrence Berkeley National Laboratory will advance the open-source NWChem and CAM5 (Community Atmospheric Model) applications on next generation multicore high-performance computing systems. The aim is to create optimized versions of these important and widely used scientific applications that will enable the scientific community to pursue new frontiers in the fields of chemistry and materials and climate modeling.
The goal is to deliver enhanced versions of NWChem and CAM-5 that at least double their overall performance on a manycore machine of today over the course of the project. The research and development will be focused upon implementing greater amounts of parallelism in the codes, starting with simple modifications such as adding/modifying OpenMP pragmas and refactoring to enable vectorization to repeatable patterns for performance improvement, all the way to exploring new algorithmic approaches that can better exploit manycore architectures. Both applications are open source and therefore any modifications made will be available to the whole community of users, maximizing the impact of the project.
We will also undertake an extensive outreach and education effort, to ensure that the lessons learned are disseminated to the broader user community at the National Energy Research Scientific Computing center (NERSC). The aim will be to supplement the training and outreach efforts NERSC is already undertaking to support its users on its current Intel® Xeon (Ivybridge) based Cray XC30 supercomputer ‘Edison’. Additionally, the work will form part of the application-readiness efforts NERSC is undertaking as part of the expected delivery of its Intel® Xeon Phi™ (Knights Landing) based Cori supercomputer in 2016.