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 13 parameters typically require 200-300 evaluations of about 100 nuclei, which can be done on Fusion in 5-7.5 hours using 100 8-core nodes. This gives us up to 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. For prototyping purposes, this software currently requires MATLAB on one master node. Our team of 3 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: 15000 A specific reason has been given: We had a productive FY11 and have dipped into a negative balance with 6 crucial weeks remaining. User sarich is currently solving calibration problems for a SciDAC project paper. User gawlik is a CSGF student who is testing a new open source PDE-constrained optimization solver and generating scaling results for a paper to be submitted before the close of FY11. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System