PRAGMA/TeraGrid Joint Experiment

Purpose
- This request is for the main experiment of TeraGrid-PRAGMA joint experiment. The objectives of this experiment include the followings.
- (from application's point of view) to address the challenging problem of calculating directly the energy states through a relatively long H-diffusion path in an inhomogeneously nano-stressed gamma-alumina, by combining the Nudged Elastic Band(NEB) and the hybrid MD-QM methods.
- (from middleware's point of view) to confirm how hybrid hierachical GridRPC+MPI programming model fits to the implementation of flexible, robust, and efficient applications.
- (from application developer's point of view) to evaluate how to achieve high performance by load balancing on distributed, heterogeneous cluster of clusters.
- (from Grid Interoperation's point of view) to learn how to run large-scale, long-run appplications based on advance reservation.
Application

Application is QM/MD simulation using Ninf-G. The detailed description of the application is described on the PRAGMA GOC web site.

Desired dates of the reservation
- Preliminary Experiment
  - Nov. 1 17:00 - Nov. 2 05:00 (UTC)
  - Nov. 2 04:00 - Nov. 2 16:00 (Australia/East)
  - Nov. 2 02:00 - Nov. 2 14:00 (Japan, Korea)
  - Nov. 2 01:00 - Nov. 2 13:00 (China, Taiwan, Singapore)
  - Nov. 1 14:00 - Nov. 2 02:00 (Chile)
  - Nov. 1 11:00 - Nov. 1 23:00 (USA/CDT)
  - Nov. 1 09:00 - Nov. 1 21:00 (USA/PDT)
- Main Experiment
  - Nov. 8 17:00 - Nov. 10 17:00 (UTC)
  - Nov. 9 04:00 - Nov. 11 04:00 (Australia/East)
  - Nov. 9 02:00 - Nov. 11 02:00 (Japan, Korea)
  - Nov. 9 01:00 - Nov. 11 01:00 (China, Taiwan, Singapore)
  - Nov. 8 14:00 - Nov. 10 14:00 (Chile)
  - Nov. 8 11:00 - Nov. 10 11:00 (USA/CDT)
  - Nov. 8 09:00 - Nov. 10 09:00 (USA/PDT)
Clusters wish to be reserved and user account
- CNIC (pragma) / takemiya, yoshio
- Monash U. (mahar) / takemiya, yoshio
- NCHC (ase) / takemiya, yoshio
- NCSA (tgc) / takemiya, yoshio
- Osaka U. (tea) / takemiya, yoshio
- SDSC (rocks-52) / takemiya, yoshio
- U. Chile (syntagama) / takemiya, yoshio