Description: In this seminar, you will be brought up-to-speed on the cutting edge in molecular dynamics and quantum chemistry on NVIDIA GPUs with a focus on newly ported features and performance optimizations. We will touch on the latest NVIDIA GPU programming models that enabled the optimization work, including acceleration with standard Fortran and C++. Finally, we will end with a demo session where you’ll learn how to pull pre-compiled, optimized applications from the NVIDIA NGC container registry and deploy them on GPU nodes.
Presenter(s): Dr. Kristopher Keipert, Nvidia
Location: Webcast
Date & Time: February 24, 2022, 2:00p - 3:30p ET
Distribution Statement D. Distribution authorized to the Department of Defense and U.S. DoD contractors only, Administrative or Operational Use, 24 February 2022. Other requests for this document shall be referred to the High Performance Computing Modernization Office, 3909 Halls Ferry Road, Vicksburg, MS 39180.
Description: This is a two-day course covering machine-learning methods that have been applied to the multi-scale modeling simulations in chemistry and materials science. The first portion of the course will cover tools for bridging quantum mechanical scale simulations (DFT) and atomistic scale simulations (molecular dynamics) with a focus on the adoption of machine learned interatomic potentials. Several of these potentials will be covered, including neural network approaches (DeePMD, Agni), Gaussian Approximation Potentials (QUIP), and other kernel methods (SNAP, GDML, Moment Tensor Potential). This survey will include discussion of scalability with chemical complexity and computational cost, as well as accuracy and training procedures. The second portion of the course will cover the bridging of atomistic and mesoscale simulations using ML both as tools for fitting coarse-grained potentials and as interatomic potentials, themselves. This section will also cover the use of machine learning in data analytics of large-scale molecular dynamics simulations, particularly for assisting enhanced sampling approaches which allow simulation of phenomena that occur at larger timescales.
Presenter(s): Dr. Mathew Boyer, GDIT / PET
Location: Webcast
Date & Time: November 30 & December 2, 2021, 2:00p - 3:30p ET
Distribution Statement D. Distribution authorized to the Department of Defense and U.S. DoD contractors only, Administrative or Operational Use, 30 November 2021. Other requests for this document shall be referred to the High Performance Computing Modernization Office, 3909 Halls Ferry Road, Vicksburg, MS 39180.
- Presenter: Mathew Boyer
Description: The presentation covers the status and performance of key MD applications, future trends in computing, visualization, and some of the key QC codes, with comments on how these applications are being accelerated. A specific update on the current status of GPU-accelerated VASP will be discussed.
Presenter: Mark Berger, NVIDIA Corp.
Date: January 13, 2016
Distribution Statement D. Distribution limited to the Department of Defense and U.S. DoD contractors only, for administrative or operational use, 13 January 2016. Other requests for this document shall be referred to the High Performance Modernization Office, 10501 Furnace Road, Suite 101, Lorton, VA 22079.