CG Architecture

1
Using MOCCA Component Environment for Modeling of
Gold Clusters
Maciej Malawski1, Michal Placek3, Marian
Bubak1,2 1 Institute of Computer Science AGH,
Mickiewicza 30, 30-059 Kraków, Poland 2 Academic
Computer Centre CYFRONET, Nawojki 11, 30-950
Kraków, Poland 3 Faculty of Physics and Applied
Computer Science AGH Al. Mickiewicza 30,
30-059 Krakow, Poland bubak,malawski_at_agh.edu.pl,
placek_at_fatcat.ftj.agh.edu.pl

• Clusters of atoms
• Very interesting forms between isolated atoms or
  molecules and solid state
• Important for the technology of constructing
  nanoscale devices.
• Modeling of clusters
• Several energy minimization methods such as MDSA
  or L-BFGS,
• Choosing an empirical potential
• Highly compute-intensive
• The optimal result depends on the number of
  possible iterations and initial configurations
  for each simulation run.

• MOCCA
• Common Component Architecture compliant
  distributed framework
• Based on H2O resource sharing platform
• Features
• Facilitated deployment - easy mechanisms for
  creation of components on distributed shared
  resources - using H2O
• Efficient communication - both for distributed
  and local components using RMIX
• Flexible - allow flexible configuration of
  components and various application scenarios
• Support native components, i.e. components
  written in non-Java programming languages and
  compiled for specific architecture on-going
  work

Component application distributed on multiple H2O
kernels
From sequential code to distributed components

• Advantages of component-based approach
• Flexibility of composition from local to
  distributed configurations
• Additional minimization methods pluggable as
  components
• Multiple inputs and outputs possible text file
  or GUI (future work)
• Experiences with distributed environment
• Multiple annealing components running over many
  machines
• Support for multiple ports and connections in
  MOCCA
• Future improvements
• From static do dynamic deployment configuration
• Tests in Peer-to-Peer environment
• Application performance tuning
• Native components

Example application deployment scenario

• Performance tests on a PC cluster
• Athlon MP 1800MHz
• 8 CPUs
• Fast Ethernet
• SUN Java J2SE 1.4.2

Example results

• References
• European Research Network on Foundations,
  Software Infrastructures and Applications for
  Large Scale Distributed, GRID and Peer-to-Peer
  Technologies. http//www.coregrid.net/
• M. Malawski, D. Kurzyniec, V. Sunderam, MOCCA -
  Towards a Distributed CCA Framework for
  Metacomputing, Proceedings of 19th IEEE
  International Parallel and Distributed Processing
  Symposium (IPDPS'05) - Joint Workshop -
  HIPS-HPGC, April 4-8, 2005, Denver, Colorado,
  USA, IEEE Computer Society Press, 2005, pp. 174a.
• N.T. Wilson and R.L. Johnston Modeling Gold
  clusters with an Empirical Many-body Potential,
  Eur. Phys. J. D 12, 161-169 (2000)
• CCA forum. The Common Component Architecture
  (CCA) Forum home page, 2005, http//www.cca-forum
  .org/.

http//www.icsr.agh.edu.pl/mambo/mocca
This research is partly funded by the European
Commission Project CoreGRID