CHEMIO - HIGH-PERFORMANCE PARALLEL I O FOR COMPUTATIONAL CHEMISTRY APPLICATIONS/

Recent developments in I/O systems on scalable parallel computers have sparked renewed interest in out-of-core methods for computational che mistry. These methods can improve execution time significantly relativ e to direct methods, which perform many redundant computations. Howeve r, the widespread use of such out-of-core methods requires efficient a nd portable implementations of often complex I/O patterns. The ChemIO project has addressed this problem by defining an I/O interface that c aptures the I/O patterns found in important computational chemistry ap plications and by providing high performance implementations of this i nterface on multiple platforms. This development broadens the user com munity for parallel I/O techniques and provides new insights into the functionality required in general purpose scalable I/O libraries and t he techniques required to achieve high performance I/O on scalable par allel computers.