Anouar Benali obtained a Ph.D. in Theoretical Physical Chemistry from the University of Toulouse (France) in 2010. He is an Assistant Computational Scientist at the Argonne Leadership Computing Facility and a fellow of the Computation Institute at the University of Chicago. His work focuses on implementing and speeding QMC algorithms for High Performance Computers.
Luke Shulenburger is a staff scientist at Sandia National Laboratories working on electronic structure calculations of materials with a particular focus on extremes of temperature and pressure. He received his PhD from the University of Illinois at Urbana-Champaign in 2008, and was a postdoctoral researcher at the Carnegie Institution of Washington until moving to Sandia in 2010.
Quantum Monte Carlo (QMC) has emerged as an important tool for extreme-scale calculations of complex material properties. QMCPACK is a code for calculating the electronic structure of materials with unprecedented accuracy. It works by stochastically solving the many-body Schrödinger equation. This method is uniquely suited for calculations of technologically important materials and has been shown to be predictive for a wide range of materials and molecules. Over the past decade, the size of the physical problems and computational facilities have been firmly in a regime where the method has been shown to scale nearly linearly with the number of computational elements available. The coming of the exascale era has allowed consideration of larger problems involving thousands of electrons that will need to utilize millions of threads, further straining this relationship. Additionally, the constant memory necessary for evaluating single-particle wavefunctions will grow beyond the fast device memory expected in heterogeneous architectures. Through the Intel® Parallel Computing Center(s) (Intel® PCC), we aim to increase the current vectorization of the code, parallelize the work for each "walker" to achieve good parallel efficiency using nested threading, and finally develop a caching scheme to allow use of slower main memory for heterogeneous platforms with minor performance penalty. This project will pilot extreme-scale threading and vectorization in a popular QMC code and will disseminate the experience gained to other QMC codes, allowing the study of larger and more realistic systems with predictive accuracy.
- April 25, 2018, ALCF Site Update, IXPUG Workshop at KAUST
- April 25, 2018, High performance computing in industry, agencies and small business, IXPUG Workshop at KAUST
- May 17, 2018, Extending High Accuracy Quantum Chemistry Calculations with HPC, RD
- July 10, 2018, In situ visualization hackathon 2018, IXPUG Vis Workshop 2018
- Bennett Bernardoni, July 11, 2018, Instrumenting Nek5000 for SENSEI, IXPUG Vis Workshop 2018, Conference
- David E. Martin, Tim Williams. June 2017. "Experiences with KNL in the ALCF early science program" Publisher:The Intel® Xeon Phi™ User's Group (IXPUG)
- Amrita Mathuriya, Ye Luo, Anouar Benali, Luke Shulenburger, Jeongnim Kim. November 2016. "Optimization and parallelization of B-spline based orbital evaluations in QMC on multi/many-core shared memory processors" Publisher: Cornell University Library (arXiv.org)
- Junteng Jia, Alvaro Vazquez-Mayagoitia and Robert A. DiStasio Jr. September 2016. "Enabling Large-Scale Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics in Condensed-Phase Systems" Publisher: IXPUG
- Hal Finkel, Adrian Pope, JD Emberson. September 2016. "HACC on the KNL - Porting, Optimizing, and Early Experiences" Publisher: IXPUG
- Swann Perarnau, Kamil Iskra, Pete Beckman. September 2016. "Asynchronous Memory Migration on the KNL" Publisher: IXPUG
- Hal Finkel "LLVM and Clang on the KNL" September 2016. Publisher: IXPUG
- Michael E. Papka "ALCF: Overview and Future Thoughts" September 2016. Publisher: IXPUG
- Rick Stevens "DOE and NIH Partnerships: Cancer and Brain" September 2016. Publisher: IXPUG
- Ye Luo, Anouar Benali "Optimizations of Bspline-based orbital evaluations in quantum Monte Carlo on Multi/many-core shared memory processors" September 2016. Publisher: IXPUG
- Richard Coffey "Bringing the Costumer to the Technology" September 2016. Publisher: IXPUG
- Pavan Balaji "Advanced API Programming" September 2016. Publisher: IXPUG