Argonne National Laboratory

Christopher Knight

Assistant Computational Scientist

A key research interest of mine is the advancement of molecular simulations to model soft condensed matter using both classical and ab initio methods.

As a member of the ALCF Catalyst team, I work closely with researchers to help them accomplish their scientific goals using leadership computational resources. To address the unique challenges of efficiently using leadership-scale resources at ALCF, I assist researchers with profiling and debugging their codes, discuss strategies and provide general guidance on code parallelization, I/O, load-balancing, workflow design, and data management. Important components of this work are training users on key high-performance computing topics and collaborating with researchers to advance their scientific mission.

Research Interests

  • High-performance scientific computing
  • Classical and quantum dynamics and multiscale processes in condensed phases
  • Computer simulations via first principle methods (KS- and OF-DFT)
  • Accurate and efficient simulation of chemical reactions in condensed phases
  • Chemistry at interfaces

Recent Highlights

Recent Awards

  • ANL Pacesetter Award with Vitali Morozov and Scott Parker, June 2017: "For extradordinary effort in early testing of the Intel Xeon Phi Knights Landing chip, porting several science applications of interest to LCF to the new platform, and documenting best practices and lessons learned to benefit the entire LCF user community." "Their efforts contributed to an early installation and quick acceptance of Theta."

Recent Publications

  • Hasan Metin Aktulga, Christopher Knight, Paul Coffman, Kurt A. O'Hearn, Tzu-Ray Shan, and Wei Jiang, "Optimizing the Performance of Reactive Molecular Dynamics Simulations for Multi-core Architectures", arXiv: 1706.07772 (2017).
  • Scott Parker, Vitali Morozov, Sudheer Chunduri, Kevin Harms, Chris Knight, and Kalyan Kumaran, "Early Evaluation of he Cray XC40 Xeon Phi System 'Theta' at Argonne" Cray User Group 2017 (CUG'17), May 2017, Redmond, WA.
  • Daniel R. Moberg, Shelby C. Straight, Christopher Knight, and Francesco Paesani, "Molecular Origin of the Vibrational Structure of Ice Ih", J. Phys. Chem. Lett. 8:2579 (2017).
  • Phay J. Ho and Chris Knight, "Large-scale Atomistic Calculations of Cluster in Intense X-ray Pulses", J. Phys. B: At. Mol. Opt. Phys., 50:104003 (2017).
  • Andrew D. White, Chris Knight, Glen M. Hocky, and Gregory A. Voth, "Improved Ab Initio Molecular Dynamics by Minimally Biasing with Experimental Data", J. Chem. Phys., 146:041102 (2017).