Computational Chemistry Computational Chemistry Computational chemistry research is among the most common uses of supercomputers at PSC and OSC . This is unprecedented for a system of this complexity and novelty. Computational chemistry programs are among the most difficult codes to convert. By identifying those computationally significant parts suitable for massively parallel implementation, the task of porting codes to the T3D is significantly simplified. The distribution between CRAY vector systems and the T3D encourages an incremental approach to porting codes to a parallel environment.
Users benefit from incremental porting because runtime results improve as each section is converted.
The program has also been ported to several other platforms where it performs well. However, because of the memory necessary to run larger simulations, very fast scalar processors with MIMD or shared memory devices and substantial local and global memory represent the best platforms for further optimization and extension of this code to address Grand Challenge Problems in Macromolecular Sciences. Any effort to further optimize the performance of this code and develop a consistent and platform-independent graphical interface will enhance its utility to the computational community.