ChemIo: High Performance Parallel I/o for Computational Chemistry Applications
Jarek Nieplocha, Ian T Foster, Rick A. Kendall · The International Journal of High Performance Computing Applications · 1998
Recent developments in I/O systems on scalable parallel computers have sparked renewed interest in out-of-core methods for computational chemistry. These methods can improve execution time significantly relative to direct methods, which perform many redundant computations. However, the widespread use of such out-of-core methods requires efficient and portable implementations of often complex I/O patterns. The ChemlO project has addressed this problem by defining an I/O interface that captures the I/O patterns found in important computational chemistry applications and by providing high performance imple mentations of this interface on multiple platforms. This development broadens the user community for parallel I/O techniques and provides new insights into the functionality required in general purpose scalable I/O libraries and the techniques required to achieve high performance I/O on scalable parallel computers.