Speaker
Describe the scientific/technical community and the scientific/technical activity using (planning to use) the EGEE infrastructure. A high-level description is needed (neither a detailed specialist report nor a list of references).
The target community is material science. The application called
WIEN2k performs
electronic structure calculations of solids using density
functional theory. It is
based on the full-potential (linearized) augmented plane-wave
((L)APW), one among the
most accurate schemes for band structure calculations. WIEN2k is
used by more than
1000 institutes worldwide in academia and industry. This work
aims at enabling
exiting tools (w2web web portal) to be able to use EGEE
infrastructure.
Report on the experience (or the proposed activity). It would be very important to mention key services which are essential for the success of your activity on the EGEE infrastructure.
This is work-in-progress and part of NA4 effort. We are using our
own glite testbed
based on virtual machine technology. Using our own infrastructure
was necessary,
because of licenses issues. Once validated, we plan to deploy our
solution in Gilda,
and finally on VOCE. One important step will be to show the
WIEN2k community the
complete integration of the glite-enabled tools into the tool
(e.g. w2web web
portal) they are familiar with. The key services for implementing
our solution will
be VOMS and the deployment capabilities based on certificate
roles. Another key
element for the implementation of the workflow engine is the
Ganga toolkit.
Describe the added value of the Grid for the scientific/technical activity you (plan to) do on the Grid. This should include the scale of the activity and of the potential user community and the relevance for other scientific or business applications
WIEN2k is composed of several packages which form a complex grid
workflow, including
complex data-dependencies (which are separated from the
control-flow), parallel
sections and loops (not supported by basic job submission
capabilities of glite,
currently limited to a DAG for example). Our experience will give
a useful input to
help porting other scientific applications with similar
characteristics. In
addition, WIEN2k is a licensed application and existing
solutions, e.g. creating a
full VO per application, are not satisfactory. Institutions
having already a license
would like to use EGEE infrastructure, but not necessarely be
bound to a VO, and at
the same time, the deployed code on the Grid should not be
accessible to non-licensed
users. Our proposed solution is based on a combination of
existing capabilities of
the middleware, using certificate roles and access control.
With a forward look to future evolution, discuss the issues you have encountered (or that you expect) in using the EGEE infrastructure. Wherever possible, point out the experience limitations (both in terms of existing services or missing functionality)
One of the missing functionalities which would simplify the
development of the WIEN2K
workflow is the support of loops and the ability to separate
control-flow from
data-flow. Based on our experience with the ASKALON grid
environment (which supports
both features, but currently is not yet glite-enabled), we are
trying to provide a
similar but simplified solution for the WIEN2k glite porting.
