The ChemIO project is a joint effort of Argonne National Laboratory and Pacific Northwest National Laboratory. It is affiliated with a DOE Grand Challenge project developing Massively Parallel Methods for Computational Chemistry, with the multi-agency Scalable I/O Project, and with the EMSL. It has three main goals:
Computational chemistry is an extremely interesting discipline from a high-performance I/O standpoint. Certain computational chemistry codes perform well on scalable parallel computers. They often operate on very large data sets and display irregular access patterns. Furthermore, many state-of-the-art computational chemistry codes have been engineered to perform repeated recomputations so that they can run in-memory on vector computers; it seems likely that I/O-based ("out-of-core") solutions will allow significantly better performance on scalable parallel computers.
So far we have produced a preliminary design and implementation for a chemistry I/O API, ChemIO, comprising three components:
All the components have asynchronous API to allow the applications overlap expensive I/O with computations.
The ChemIO is implemented in a a modular fashion. The user level librarries (DRA, EAF, SF) are layered upon ELIO (ELementary I/O) device library that provides an portable interface to different file systems.
ChemIO code is in use by several application groups. For example:
Contact Ian Foster (foster@mcs.anl.gov) or Jarek Nieplocha (j_nieplocha@pnl.gov).
If you are interested in using this software, please contact the developers.