During Phase I, SDSC will obtain the use of the FORGE CRAY FORTRAN optimization system from Pacific Sierra Research Corporation on a trial basis. The system will be implemented on one or more of SDSC's Apollo and/or Sun workstations and tested by optimizing a series of examples representative of scientific and mathematical application software in use at SDSC. Optimizations will be performed by both experienced and novice CRAY FORTRAN users to evaluate the efficiency and effectiveness of FORGE as an optimization aid for the national user community. At the end of Phase I, a report documenting the testing and evaluation results will issued. Assuming favorable results, a permanent license for FORGE will be acquired. During Phase II, FORGE will be integrated into the SDSC hardware and software operating environment using a series of computational chemistry programs as a testbed environment. In particular, FORGE will be applied to GAUSSIAN86 and MOPAC (ab initio and semi-empirical quantum chemistry programs, respectively) as well as to MMp2, an empirical force-field molecular program. The emphasis during phase II will be both on the creation of optimized versions of highly utilized production codes as well as the development of an experience base and associated software and documentation for the integration of FORGE into the SDSC operational environment. This proposal involves the testing of commercial software for optimization of scientific code. Chemistry code in the form of Gaussian 82 and Gaussian 86 (as well as other code) was chosen as test cases. It is anticipated that even a small return in optimization will result in a large return in supercomputer hours saved. Furthermore the optimization routine is expected to improve many other software applications as well. The New Technologies program (DASC) will provide $38k; the Computational Science and Engineering (CISE) will contribute $19k; and Chemistry will provide $19k (six months) for Phase I.
