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 sighificantly 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 broadens the user community for parallel I/O techniques and provides new insights into the functionality required in genera) purpose scalable I/O libraries and the techniques required to achieve high performance I/O on scalable parallel computers.
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