Hello, A change in allocation has been requested: Requester: zapol (Peter Zapol) Project: glassforms Title: First-principles Calculations of Mineral and Glass Dissolution Description: The first-principles calculations will be carried out using the electronic-structure code VASP. NEB calculations will be performed to calculate the reaction pathways for a variety of composing elements under acidic, neutral and basic conditions. A single optimization calculation takes 48 hours on 32 processors. Last year, we have performed calculations on glass with B, Si and Na. This year, we will add Al and K to these components. We are considering 60 supercell samplings of silicate glasses including multiple components (Si, Al, B, Na, K). The calculation for possible reactants, intermediates, products will take about 200,000 core hours. It takes about 50 hours on 160 processors (5 images) to calculate a reaction barrier along the reaction pathway. The total estimated computer time for barrier calculation is 640,000 core hours. kMC simulation will be performed to simulate the dissolution process of glass for 5 different temperatures and 4 different pH valu es for 72 hours (each simulation should run 50 times in order to get the statistical results). That requires 90,000 core hours. In sum, the total requested allocation for this project is 930,000 core hours. Current: undetermined amount Justification: This project will primarily use the density functional theory (DFT) implemented in electronic structure code VASP. The system sizes of our calculations ranges from 100 to 300 atoms. VASP has been tested to scale very well in parallel processing on Blues. The optimum number of processors used for these systems is 16-64 processors per calculation. The kMC simulation code is written in Fortran. Requested: 250000 A specific reason has been given: We have received considerably smaller allocation than our request and as a result run out of resources. If possible, please consider granting us additional allocation. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System