High-Performance Computing Working Group Working Group Break-Out Session Discussion IMAG MSM Meeting 2015 Compiled by Ravi Radhakrishnan and Talid Sinno, University of Pennsylvania

High-Performance Computing (HPC) WG Goals Initiate discussion, foster collaboration, share know-how on (but not limited) to: Computational resources and infrastructure including high performance computing Multi-scale modeling and simulations on emerging computer architectures (e.g. GPUs, Multicore-architectures). Computational algorithms, libraries, tool-kits and software. Infrastructure and strategies to handle parallel computations, big-data problems.

Summary of WG Activities ( ) Organized webinars on High Performance Computing Topics Bridging Multiple Scales in Modeling Targeted Drug Nanocarrier Delivery Low resolution models for mesoscale structure and thermodynamics of soft materials Low resolution models for mesoscale structure and thermodynamics of soft materials Conducted workshops (local, national) on High Performance Computing topics and publicized within MSM consortium D^3: Deformation, Defects, Diagnosis Symposium, Penn, Philadelphia Information sessions on HPC-related topics Life Sciences on High Performance Computing (HPC) Environment IMAG Multiscale Modeling Funding Opportunity - Informational Webinar

HPC WG would like to congratulate WG member George Karniadakis, Brown U for being the finalist in this year’s Gordon Bell Prize for HPC Highlight

Summary of HPC WG Discussion 2015 Need for shared knowledge and know-how of HPC resources, new HPC architectures, techniques/tricks for HPC code development, expectation for performance-enhancement, scale-up, and time-investment – Documentation on WIKI with links – White papers on key discussion items – Peer-reviewed publications, reviews, and monographs on topics (1/3 Key Points)

Summary of HPC WG Discussion 2015 Clear separation of Big-Data Problems from Big Computations on Distributed Computing (embarrassingly parallel) problems from Massively Parallel Computing Problems – Updated knowledge-base on key issues related to the three paradigms on WIKI – Invite investigators specializing in these paradigms to give Webinars and initiate discussion – Invite Personnel from HPC centers (XSEDE or DOE) to give webinars – Organize talks at meetings, conferences on HPC issues (2/3 Key Points)

Summary of HPC WG Discussion 2015 Collective initiatives/bargaining of HPC resources for MSM U01 Awardees – Can we write proposals as a consortium to obtain access to HPC computing facilities, HPC support? E.g., Joint XSEDE proposal or DOE INCITE proposal? – Can this be programmed into the grant administration of the U01 awards (e.g. can Grace Peng arrange for HPC allocation for MSM U01 awardees?) – Are there other HPC resources outside of the ”Usual” XSEDE, DOE (or amazon cloud) that consortium members can avail of? – There is a critical need to increase our access to HPC resources (3/3 Key Points)

Special Thanks to the WG Discussion Participants Brian Drawert Talid Sinno Ravi Radhakrishnan Gary An Darryl Thelen Yichen Lu Mark Walker Jared Weis Salvador Dura-Bernal Sam Neymotin George Karniadakis

Want to Join the Group? And/or do you have suggestions for High- Performance Computing related issues/activities? Please Ravi Radhakrishnan, UPENN: Please post your comments on the IMAG WIKI page