@Article{nieplocha:chemio, author = {Jarek Nieplocha and Ian Foster and Rick Kendall}, title = {{ChemIO}: High-Performance Parallel {I/O} for Computational Chemistry Applications}, journal = {The International Journal of High Performance Computing Applications}, year = {1998}, month = {Fall}, volume = {12}, number = {3}, pages = {345--363}, earlier = {foster:chemio}, keywords = {parallel I/O application, pario-bib}, abstract = {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 ChemIO 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 implementations of this interface on multiple platforms. This development not only broadens the user community for parallel I/O techniques but also 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.}, comment = {In a Special Issue on I/O in Parallel Applications, volume 12, numbers 3 and 4.} }