Hello, A change in allocation has been requested: Requester: insepov (Zeke Insepov) Project: xenon Title: Multi-scale simulation of radiation damage in nuclear fuels Description: The following calculations will be performed for interatomic potentials Mo-Mo, Mo-Xe, U-U in the form of EAM potential: 1. Choosing a structure fitting the potential, calculations of energies and forces on atoms in this configurations from DFT by VASP. 2. Creating the potential by force-matching software PotFit. 3. Verification of the potential obtained by comparison with the DFT data: formation energies of vacancies, self-interstitial atoms (SIA) and their clusters, energies of the basic structures of SIAs, their hierarchy. 4. Verification of the potential with the experimental data on diffusion of defects (diffusion constants, threshold temperatures to induce long-range migration) and production of defects in radiation cascades (structure of the defects and sizes). 5.Improvement of the reference structures to reduce the discrepancies revealed in 3 and 4. computational methods: Density Functional Molecular Dynamics simulations using the siesta method programming model: parallel experiments planned: Argonne IVEM and Atlas experiments, Electron Microscopy software requirements: C++, fortran compiler (e.g. openmpi) sizes of calculations run on and/or planned for LCRC or other systems: hundreds of nano-seconds time scale for classical MD simulations on 1e7-1e8 atomic systems expected number of project members: 7 We expect a total of 7 project members (two from University of Illinois, and several members from the New University of Astana and Russian Academy of Sciences. Results of assessments are expected to lead to joint proposals to NSF, DOE (Office of Science, and NE), and DARPA. Current: undetermined amount Justification: We recently purchased a new software - vasp 4.6 and upgraded it to 5.2. Thay will be widely applied to nuclear fuel simulation. All the software involved demonstrates good parallel performance and scalability for the tasks described above. So the typical number of CPUs varies from tens to hundreds (VASP, PotFit) or thousands (LAMMPS). Requested: 840000 A specific reason has been given: We applied for funding and developed a new collaboration with the New University team on various nuclear and plasma simulation projects. Therefore, we expect new members. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System