NANOMATERIALS THEORY INSTITUTE (NTI):
THEORY, MODELING & SIMULATION CAPABILITIES

• NTI Computational Cluster
  The NTI maintains a 5 teraflop Beowulf cluster in support of the capacity-level computing needs of CNMS/NTI users.
• Graphics Cluster and Visualization Wall
  The NTI maintains a high-performance parallel visualization capability for use as both a research tool (to view simulation results for analysis and to develop understanding of calculated properties) and as a presentation tool (for visitors, and for presentations to other staff).
• Access to High-End Capacity Computing Facilities
  The NTI has sizable allocation on the National Energy Research Supercomputing Center, NERSC, at Lawrence Berkeley National Laboratory. For users with computationally demanding applications that require these levels of resources (order 1000 processors), the NTI provides users with support to make effective use of the resource and the cycles needed for completion of the project. NTI staff can make available electronic structure codes (such as VASP) that have been optimized to run at scale for users who have a valid license for these codes.
• Access to Leadership Capability Computing Facilities
  NTI staff are competing for a large allocation on the leadership-class Supercomputers of the National Center for Computational Sciences. This allocation is intended for high-profile computational nanoscience research that relies on capability computing runs of order 10,000 processors. NTI researchers maintain codes that run effectively at the leadership scale and and are available for these high-profile projects.
• Theory/computation/simulation support for experimental projects
  Experimental users of the CNMS are encouraged to contact the NTI staff to discuss possible theoretical support for their projects. These discussions may occur during development of the experimental user proposal in order to include the theoretical component in the proposal or may be initiated after an experimental project is under way.
• Theory/computation/simulation support for theoretical projects
  NTI users performing theoretical/computational research are encouraged to request related theoretical/computational support for their projects.
• Please also see the description of the Computational Nanoscience Focused User Laboratories (NanoFocULs) Program.