Hello, A change in allocation has been requested: Requester: insepov (Zeke Insepov) Project: Bubble Title: Ab-initio simulation of bubbles in dense media Description: computational methods: Density Functional Molecular Dynamics simulations using the siesta method programming model: parallel experiments planned: molecular dynamics simulations software requirements: fortran compiler (e.g. openmpi) sizes of calculations run on and/or planned for LCRC or other systems: hundreds of picoseconds time scale MD simulations on 100-500 atoms systems expected number of project members: 5 We expect a total of 5 project members (two including a student from Purdue University, and three staff from the University of Palermo). 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 - that will be widely applied to nuclear fuel simulation. One of the applications of the vasp software is the new interatomic potential for the Molybdenum-Xenon system that has been recognized as a breakthrough achievement for the future metal fuel simulations. Requested: 125000 A specific reason has been given: We are expecting five new users to join our two projects. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System