High performance computing equipment for environmental remediation modeling and first principles simulation of materials properties. Final report

摘要

A 56-node Intel Paragon parallel computer was purchased with major support provided by this grant, and installed in July, 1993, in the Center for Scientific Computing, Department of Applied Mathematics and Statistics, SUNY - Stony Brook. The targeted research funded by this proposal consists of work to support the Stony Brook and Brookhaven National Laboratory contributions to the Partnership in Computational Science (PICS) program; namely environmental remediation modeling of ground water transport, Car-Parrinello first principles molecular dynamics calculations, and the supporting development of the parallelized VolVis graphics package. Research accomplishments to date for this targeted research is discussed in (section)2. This computer has also enabled or enhanced many other projects conducted both by the Center for Scientific Computing and by the Department of Applied Mathematics and Statistics. These other projects include two- and three-dimensional gas dynamics using front tracking, other molecular dynamics applications, kidney modeling, and global optimization techniques applied to DNA-protein interactions. Technical summaries of these additional projects are presented in (section)3. The targeted research includes users from the Departments of Applied Mathematics and Computer Science at SUNY - Stony Brook, as well as staff scientists from the Departments of Physics and Applied Sciences at Brookhaven National Laboratory. The additional projects involve university faculty from the above departments as well as the Departments of Physics and Chemistry. Regular users of this machine currently include 10 faculty members, 8 postdoctoral fellows, more that 12 PhD students and approximately 8 staff members from BNL.