Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Anouar Benali Applicant's institution: ANL Applicant's division: ALCF Project Name: Nanoregime Project title: First principal study of Au nanoclusters on Metal oxide substrate Associated funding: Other Systems: BGP-Intrepid/surveyor - 15M hours (nanoregime) BGP-Intrepid/surveyor - 2M hours (ESP) Science: Study of Au/Pt clusters on metal-oxide surfaces. Project description: This allocation request is related to the actual study of nanoclusters on BGP, in association with Dr. Jeffrey Greeley. We will use DFT/LCAO Molecular Dynamics calculations using GPAW simulation code (already installed and highly efficient on Fusion and BGP) to model systems too small to be investigated on BGP. On a comparable machine, a typical run on 1 node (4 CPUs) is: - 50h (200h/CPU) - 50 atoms cluster - 8000 MD steps GPAW is massively parallel and runs on 16k node on BGP and is partially developed at ANL. Project URL: Requested allocation: 200000 Justification: The requester has used 0 hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System