Conveners
EGI and XSEDE Tools and Common Needs for the Computational Chemistry, Molecular Modeling and Materials Science Community
- Antonio Lagana (UNIPG)
- Alessandro Costantini (INFN)
Description
The evolution of computing technologies towards networks of remotely accessible top level machines (High Performance Computing, HPC), like the US XSEDE, meets the needs of intensive number crunching and big data handling applications of computational scientists of various disciplines. Compute time on such machines, however, is preferentially awarded as grants offered to few record breaking ambitious scientific projects selected by means of an ex ante evaluation of the proposals submitted after a centralized call. This discourages the undertaking of multiannual development projects in addition to not explicitly fostering integration with local resources.
Opposite to the grant system is the opportunistic one adopted by the European Grid Infrastructure (EGI) in which members of the research communities are offered on demand access to a shared platform made of lower level resources (High Throughput Computing, HTC). However, the opportunistic model, while allowing multi-annual development projects and the integration of several heterogeneous local resources, reduces the possibilities of undertaking true large scale applications.
The workshop will discuss the pros and cons of the synergistic model proposed by the COMPCHEM Virtual Organization (VO) that combines the use of HTC and HPC machines and fosters both a better long term research planning and a combination of collaborative/competitive (between complementary/opposed) computational approaches. The analysis will focus on the use for that purpose of XSEDE and EGI platforms and related middleware.
Preliminary agenda:
- M. Rynge: XSEDE for extreme computing in science
- P. Kacsuk (or deputy) - WS-PGRADE gateway for Molecular sciences
- A. Costantini - The CMMST VRC of EGI
- C. Manuali - Quality Evaluation on the Grid and Requirements
- H. Neeman (or deputy) - Oklahoma University-COMPCHEM collaboration
- A. Sill (or deputy) - TTU COMPCHEM collaboration