[Bigjob-users] SAGA BigJob on XSEDE

[Shantenu Jha]

Sorry for the cross posting, but BigJob users may be interested in the 
following talk held as part of the NSF XSEDE's ECSS Symposium

SUPPORTING DISTRIBUTED AND LOOSELY COUPLED PARALLEL MOLECULAR SIMULATIONS 
USING SAGA

PRESENTERS: YAAKOUB EL KHARMA (TACC), MATT MCKENZIE (NICS)

PI: RONALD LEVY (RUTGERS)

This ECSS project is supporting an intense effort to understand important 
aspects of the physics of protein-ligand recognition by multidimensional 
replica exchange (RE) computer simulations. These are compute intensive 
calculations which are currently not well supported on XSEDE because they 
require both large numbers (10^3-10^4) of loosely coupled replicas and 
long simulation times (days to weeks). Our effort is focused resolving 
architectural and scalability issues associated with these large 
scale/high-throughput simulations. The framework we are using is the SAGA 
framework (Simple API for Grid Applications) and associated pilot job 
implementation: BigJob. The technical difficulties involved include job 
coordination across multiple resources, file and data movement, dynamic 
coupling of replicas and dynamic scheduling of resources. We will present 
the progress in implementing workflow managers, system monitors and data 
exchange mechanisms.

Coordinates:
Tuesday 01 Nov 2011

1pm Eastern/12pm Central/10am Pacific
Dial-In: 866-939-8416, International: 678-302-3534
Passcode: 4906909#

Web Conference: http://www.atconference.com/web-conferencing/login.php
Web Conference Passcode: 4906909