This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).

With this award from the Major Research and Instrumentation (MRI) program, Professor David G. Lynn and his colleagues Joel M. Bowman, James T. Kindt, Keiji Morokuma and Djamaladdin G. Musaev will acquire two computer systems to upgrade the facilities in the Emerson Center for Scientific Computation at Emory University. This will support theoretical and computational work in a number of areas including the exploration of potential energy surfaces in high dimensionality and of excited electronic states, probing interactions in small metal clusters and nano-particles, understanding the biological mechanisms behind various diseases and disorders, studying radical-mediated catalysis in B12 enzymes, developing experimental and theoretical approaches to understand the mechanisms of selective (nonradical) reductant-free oxidation of organic substrates catalyzed by various synthetic catalysts, and modeling of mixed-lipid bilayers.

Chemists employ sophisticated computer systems and clusters of computers to investigate problems using computational methods based on theoretical models and programs. Such calculations, often used in conjunction with experimental data, allow chemists to better understand many types of complex chemical and biological phenomena. This resource will be used in research by students and faculty from the chemistry and physics departments and other units with training and assistance from the computer staff at Emory University's Center for Scientific Computation.

Project Report

Report Period: Start Date: 01-15-2010 - End Date: 12-31-2012 Award: $258,770 (from NSF) + $110,901 (EC, matching fund) PI’s: David G. Lynn, Joel M. Bowman, Keiji Morokuma, Djamaladdin G. Musaev, and James T. Kindt The Cherry L. Emerson Center (EC) for Scientific Computation (i) provides high-end, cyber-enabled computational resources to chemistry, chemical physics, biochemistry, biophysics, biology, mathematics and other scientific research communities at Emory University, (ii) fosters collaboration between experimental and computational scientists through its internationally and nationally well-recognized Visiting Fellowship and Annual Lectureship Award Symposium programs, (iii) promotes multidisciplinary cutting-edge research, and (iv) helps propel computational education to its highest levels via formal and informal courses on important aspects of Computational Sciences. In brief, we were able to fulfill ALL proposed tasks. Indeed, because of this NSF support we have strongly contributed to multi-disciplinary research both locally and Nationwide, and significantly impacted multi-disciplinary education both locally and Nationwide. State-of-the-art level computational research, in frontiers of modern chemical and physical sciences, performed at the current NSF-funded facility of the Emerson Center, was instrumental on establishing the CCI-NSF Center for "Selective C-H Functionalization" (Director, Prof. Huw Davies), which aims "To leverage the collaborative potential… and develop technology for selective C–H functionalization that will revolutionize the practice and reshape the teaching of chemical synthesis, empowering end users in material science, fine chemicals development, and drug discovery." (see, http://chemistry.emory.edu/faculty/davies/Home_CCHF.html). We have acquired: (1) Two IBM servers, namely, POWER 710 and POWER 730, necessary to support the Center’s operation (Loadleveler queuing system, extensive file systems and more). These servers have the following technical characteristics: AIX_6.1 operating system, with Quad-core /dual socket 3.0 GHz processors, 8 GB memory, four 300 GB 10K RPM SFF SAS disks, and all necessary system software (such as xlf, C++, Java, etc). (Total price of $14,125). (2) Linux-cluster (System-1) including of 26-nodes with total of 448 computing cores, 880 GB RAM and approximately 30 TB disk space. (3) New addition to the System-1 including of 10 nodes with total computing power of 156 core, 316 GB RAM and approximately 5 TB disk space. (4) Linux-cluster (System-3) including of 43-nodes with total of 1012 computing cores 2,864 GB RAM and approximately 60 TB disk space. More than one hundred scientific papers have resulted from the use of the Center’s NSF-funded facility. Current NSF support has fulfilled its intellectual merit, by (i) providing the needed upgrade of the Emerson Center’s computing resources, (ii) significantly contributing to the success of the on-going cutting-edge research projects, (iii) enhancing new collaborations between theoreticians and experimentalists, and (iv) foster a new generation of computational scientists. Also, current NSF support had (and continue to have) broader impacts by (i) training students and researchers in computational sciences at the Emerson Center and (ii) by participating of the Emerson Center in collaborative (experimental and computational) mission of the National-wide and CCI-NSF Center for "Selective C-H Functionalization".

Agency
National Science Foundation (NSF)
Institute
Division of Chemistry (CHE)
Type
Standard Grant (Standard)
Application #
0958205
Program Officer
Carlos A. Murillo
Project Start
Project End
Budget Start
2010-01-15
Budget End
2012-12-31
Support Year
Fiscal Year
2009
Total Cost
$258,770
Indirect Cost
Name
Emory University
Department
Type
DUNS #
City
Atlanta
State
GA
Country
United States
Zip Code
30322