Intel® Parallel Computing Center at Iowa State University

Published: 09/11/2014, Last Updated: 10/20/2017

Principal Investigator:

Prof. Mark Gordon

Frances M. Craig Distinguished Professor of Chemistry at Iowa State University was born and raised in New York City. Professor Gordon entered the graduate program at Carnegie Institute of Technology, where he received his PhD under the guidance of Professor John Pople. Following a postdoctoral research appointment with Professor Klaus Ruedenberg at ISU, Gordon accepted a faculty appointment at North Dakota State University in 1970, where he eventually became distinguished professor and department chair. He moved to Iowa State University in 1992. Professor Gordon's research interests are based in electronic structure theory. He has authored more than 560 research papers and is an elected member of the International Academy of Quantum Molecular Science. He received the 2009 American Chemical Society Award for Computers in Chemical and Pharmaceutical Research, and he will receive the 2015 ACS Award in Theoretical Chemistry.

Description:

The focus of our center will be to enhance the performance of the electronic structure code GAMESS (General Atomic and Molecular Electronic Structure System) on Intel processors with particular focus on the Intel Xeon Phi™ coprocessor. We will address the performance of Hartree-Fock (HF) theory, density functional theory (DFT), second order perturbation theory (MBPT2) and coupled cluster theory (CCSD(T) and CR-CC(2,3)), for both closed and open shell species. The codes for both energy and energy gradients will be assessed. The performance will be assessed against existing codes and performance bottlenecks will be determined using tools such as TAU.

Publication:

Related Website:

http://www.msg.chem.iastate.edu

Product and Performance Information

1

Intel's compilers may or may not optimize to the same degree for non-Intel microprocessors for optimizations that are not unique to Intel microprocessors. These optimizations include SSE2, SSE3, and SSSE3 instruction sets and other optimizations. Intel does not guarantee the availability, functionality, or effectiveness of any optimization on microprocessors not manufactured by Intel. Microprocessor-dependent optimizations in this product are intended for use with Intel microprocessors. Certain optimizations not specific to Intel microarchitecture are reserved for Intel microprocessors. Please refer to the applicable product User and Reference Guides for more information regarding the specific instruction sets covered by this notice.

Notice revision #20110804