Since this is a paying project and the request is not that large, we should grant the request. Later, for FY17 I hope they use their experience to provide a more accurate estimate of the amount of time needed. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 7/5/16, 12:24 PM, "[email protected] on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote: Hello, A change in allocation has been requested: Requester: iddir (hakim iddir) Project: AARC1 Title: Modeling AARC 2016 Description: We perform first-principles density functional theory (DFT) at the GGA+U level. The U-ramping method as well as the more computationally expensive method based on the hybrid functional HSE06 as implemented in the VASP code, are employed. Ab-Initio Molecular Dynamics (AIMD) simulations will be performed to access activated states. Computational cells including up to four hundred atoms in the periodic unit are employed. This work is proprietary (confidential). Current: undetermined amount Justification: Requested: 300000 A specific reason has been given: This project is for a proprietary work. The progress of this project and increased demand for modeling requires additional computer allocation. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins