Hello, A change in allocation has been requested: Requester: wild (Stefan Wild) Project: UNEDF_Optimization Title: Optimization of nuclear-energy DFT functionals Description: This DFT parameter optimization is expensive: each simulation of a single nucleus at a particular parameter set using HFBTHO can consume up to .3 CPU-hours. We have recently used OpenMP at the nucleus level, in addition to compiler-based optimization, to bring the wall time per simulation down to 1.5 minutes on a single node of Fusion. Our current optimizations over 14 parameters typically require 200 evaluations of about 100 nuclei, which can be done on Fusion in 5-7.5 hours using 100 8-core nodes. This gives us around 6K CPU-hours for each version of the functional we want to optimize. We note that our current computational needs for a single optimization, 100 nodes for 7.5 hours, yields a significant improvement in wall time over our previous needs of 12 nodes for 90 hours. These optimizations are being done using the derivative-free optimization software POUNDerS developed at Argonne. POUNDerS is available in the Toolkit of Advanced Optimization (TAO), but we still prototype specialized versions of the algorithm using MATLAB on a single, master node. We will test updates to the TAO version on Fusion and compare the performance and correctness against the MATLAB versions. We will also pursue optimizations that depend on nuclear physics using codes other than HFBTHO and plan to begin work with the codes HFODD and MFDn in FY12. Our team of 4 users anticipate doing 40 optimization runs during this project cycle. We also expect to analyze functionals based on more nuclei and depending on more parameters, potentially resulting in further increases to the number of nodes we require. Current: undetermined amount Justification: Requested: 70000 A specific reason has been given: In case it wasn't clear, we will need 70k hours through the end of the fiscal year. I estimate that we will use roughly 10k of these by the end of June and the remaining 60k for the last quarter (of course 70k hours that could be used flexibly across both quarters would be preferred.) This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System