Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Stefan Wild Project Name: UNEDF_Optimization Division: MCS Project title: Optimization for the NUCLEI SciDAC-3 Associated funding: DOE ASCR/NP/NNSA SciDAC-3 project NUCLEI DOE ASCR SciDAC Institutes FASTMath & SUPER Other Systems: 45K CPU-hours on the Cray XT4 (Franklin) at NERSC Science: The NUCLEI (NUclear Computational Low-Energy Initiative) project will build upon recent successes in large-scale computations of atomic nuclei to provide results critical to nuclear science and nuclear astrophysics, and to nuclear applications in energy and national security. The large-scale computations we envision will transform the fields of low-energy nuclear physics and astrophysics. Physics topics to be addressed include nuclear interactions and their uncertainties, ab-initio studies of light nuclei and their reactions and of nucleonic matter and its astrophysical properties. We will also fundamentally advance the studies of neutron-rich nuclei and the fission of heavy nuclei, and the key nuclear physics issues in neutron stars and tests of fundamental symmetries. Project description: We are building upon our optimization successes under the SciDAC-2 UNEDF (Universal Nuclear Energy Density Functional) project in the successor project NUCLEI. In this project, optimizations over parameter spaces corresponding to energy density functional parameters will be performed using the Argonne-developed POUNDERS optimization algorithm. We will work with DFT codes HFBTHO and HFODD and begin work with ab initio codes such as MFDn. These physics codes will be run using parallel resources, in some cases with each of 100 nuclei being run on a separate core, in others (such as with MFDn), a simulating a single nucleus will require up to hundreds of nodes. In the past we have used OpenMP at the nucleus level in concert with library and compiler-based optimizations to bring the wall time of a single by a factor 10. We will continue such code optimizations for the next-generation codes developed under NUCLEI. We anticipate using 60k core-hours for this task in FY13. For our parameter optimizations, we typically have 10-20 parameters and require on the order of 300 simulations. Based on the current simulation time, we would thus require 120 8-core nodes for up to 6 hours, or 6k core-hours for each version of the functional we want to optimize. Past experience has let us to expect to do roughly 40 such optimizations in FY13, for a total of 240k core-hours for this task. POUNDERS is available in the Toolkit of Advanced Optimization (TAO), but we still prototype specialized versions of the algorithm using MATLAB/Octave on a single, master node. We will test updates to the TAO version on Fusion and compare the performance and correctness against the MATLAB/Octave versions. As in the past, we will have roughly 4 users for this project. Project URL: http://computingnuclei.org Current FY Hours Used: undetermined amount New FY Requested allocation: 300000 Q1: 75000 Q2: 75000 Q3: 75000 Q4: 75000 Justification: N/a Thank You, The LCRC Accounts System