Title :
Co-Scheduling Parallel Electronic Structure Calculations in SMP Cluster Environments
Author :
Ustemirov, Nurzhan ; Sosonkina, Masha
Author_Institution :
Ames Lab., Iowa State Univ., Ames, IA
Abstract :
The general atomic and molecular electronic structure system (GAMESS) is a program for ab initio molecular quantum chemistry calculations. This work presents a modification to the integration model of network information conveyer and application notification (NICAN) into GAMESS for the concurrent execution of sequential GAMESS jobs. In the work presented here, NICAN acts as an application-level co-scheduler in distributed SMP environments. The primary goal of such a co-scheduler is to increase throughput of parallel GAMESS calculations
Keywords :
chemistry computing; distributed processing; electronic structure; quantum chemistry; ab initio molecular quantum chemistry; atomic electronic structure system; distributed symmetric multiprocessor; molecular electronic structure system; network information conveyer and application notification; parallel electronic structure; Chemistry; Games; High performance computing; Middleware; Molecular electronics; Peer to peer computing; Processor scheduling; Quantum computing; Scheduling algorithm; Throughput;
Conference_Titel :
Cluster Computing, 2005. IEEE International
Conference_Location :
Burlington, MA
Print_ISBN :
0-7803-9486-0
Electronic_ISBN :
1552-5244
DOI :
10.1109/CLUSTR.2005.347014
