WISDOM: A Grid-Enabled Drug Discovery Initiative against Malaria - Grid Computing: Infrastructure, Service, and Applications - page 358

Installer Tester User

wisdom_install wisdom_test Instance

wisdom_execution
Workload definition
Job submission
Job monitoring
Job bookkeeping
Fault tracking
Fault fixing
Job resubmission

BIOMEDICAL VO
LCG components
EGEE resources
Application components

Superviser

License server

Accounting data

wisdom_collect

wisdom_site

wisdom_db

FIGURE 14.3

Design of the WISDOM production system.

Biomedical Task Force, which gathers a team of engineers with recognized
expertise in application development and deployment. This software
environment was developed to allow the submission and monitoring of
job sets, which were called instances . The different jobs of a given instance
have the same target input and docking software. They only differ by the
molecules of the compound library that are docked. Tasks needed to sub-
mit an instance were automatically executed by the WISDOM execution
system. The user, authenticated by a proxy certii cate, had to start his or
her instance execution following a precise submission schedule to avoid
too much competition between the computation participants, which
would lead to a grid overload. Once the computation had started, the
WISDOM environment took care of monitoring jobs and registering
results. The user only had to check regularly if the process ran correctly,
up to the end of all the jobs belonging to the instance. The overall process
progression could be monitored through an output i le for follow-up mes-
sages and an error i le in case of any problems.
For each instance, a coni guration i le contained the instance information
(software, target, database, parameter settings) and the grid parameters
(number of jobs for the instance, resource brokers, computing elements,
storage elements). A shell script and a job description language i le were
created for each job and used by the submission tool.
On the worker node, after the environment was coni gured, the shell
script downloaded the database i le from a storage element chosen by the