Multiscale Applications on European e-Infrastructures 26/03/2012 Ilya Saverchenko

EGI Community Forum, Operations Management Board Meeting Outline MAPPER project and user communities MAPPER software stack Tightly and loosely coupled scenarios Status of production activities EGI Community Forum, Operations Management Board Meeting

MAPPER & Multiscale Systems The world is multiscale Scale of biomedical applications: Temporal scale O(1015) Spatial scale O(109) Objective of the MAPPER project is to develop computational strategies, software and services for distributed multiscale computing exploiting European e-Infrastructures. Let‘s start with a simple fact: the world is multiscale. For instance, taking a biomedical application we find ourselves on a temporal scale of 10^15 (molecular events O(10^-6) and human life O^(10^9) seconds) and on a spatial scale of 10^9 (macro molecules O(10^-9) and size of human O(10^0) m). We want to study an occurrence and development of a phenomena, e.g. an illness, in a human body. So we are bound to work on these scales, however there is no sufficient resources for studying the event at the highest possible resolution. We end up in a situation where microscopic accuracy on a macroscopic problem size results in prohibitive computational and storage demands. Multiscale models help researchers to study events and simulate systems by taking the best of both worlds. Microscopic detail in the most relevant subsections of the problem and efficiency and problem size advantages of macroscopic simulations. EGI Community Forum, Operations Management Board Meeting

EGI Community Forum, Operations Management Board Meeting User Communities Communities represented in MAPPER: Engineering Fusion Medicine and clinical decision making Nanotechnology Systems biology MAPPER supports European scientific communities not represented in the project MAPPER “internal” user communities MAPPER is open to all European scientific communities. EGI Community Forum, Operations Management Board Meeting

Fast- and deep-track components Fast Track Deep Track High-level, End-user Tools AHE Accounting GridSpace MAD, MaMe QCG-Broker SAGA Vine Toolkit Low-level, Resource-level Services Nagios MPWide, QCG-OMPI GridFTP MUSCLE MPI QCG-Computing SPRUCE UMD UNICORE Description of fast- and deep-track components EGI Community Forum, Operations Management Board Meeting

MAPPER software platform Description of MAPPER software platform. How do the fast and deep track components come together, e.g. vertical integration EGI Community Forum, Operations Management Board Meeting

Loosely coupled scenario Distributed Multiscale Simulation of Nanocomposites EGI Community Forum, Operations Management Board Meeting

Tightly coupled scenario In-stent restenosis 3D (ISR3D) EGI Community Forum, Operations Management Board Meeting

EGI Community Forum, Operations Management Board Meeting Status quo e-Infrastructure Services deployed on multiple resources (local, EGI, PRACE) Collaboration with European e-Infrastructures EGI-MAPPER-PRACE task force Multiscale models and simulations Two use cases in production Five use cases under development Contact with scientific communities Earth science, Meteorology, Seismology Status of pilot and production activities: MAPPER services are deployed on the following resources: Cyfronet, LMU/LRZ, PSNC, SARA, TASK, UCL, WCSS Mention the current status in the task force; interest of the UK communities. Production use cases include in-stent restenosis and nanomaterials We are in contact with several communities not represented in the project, including meteorology (DRIHM), earth science (NGI_UK) and seismology (VERCE), identifying capabilities for supporting their research. Remember that these efforts are community driven. Extending capabilities of e-Infrastructures to provide state of the art services satisfying requests of the European scientific communities MAPPER goal is to develop and support novel computational methodologies by providing scientific community with services and tools for multiscale computing. EGI Community Forum, Operations Management Board Meeting

Ilya Saverchenko mapper-project.eu