Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Olle Heinonen Applicant's institution: ANL Applicant's division: PSE Project Name: Meso Project title: Mesoscale computational materials science Associated funding: LDRD Other Systems: serafina cluster (MSD), BG/Q, BG/P Science: The objective is to model magnetization configurations and dynamics is nanoscale magnetic systems, and also to study coupled elastic-ferroic mesoscale systems, including the effect of oxygen defects on strain fields, ferroelectric order parameters, and transport Project description: This project has three components.1 1. Magnetization configurations and dynamics in nanoscale magnetic systems uses two codes, one is an F90 OpenMP threaded code (no MPI parallellization) using MKL libraries. This code runs very well and scales well up to 48 cores (max I have tried). It runs efficiently on 8 cores and "perfect scaling" will be obtained by running on multiple nodes simultaneously. I am also in the process of acquiring and FEM-MPI codes through collaborators. This code is a C code using MPI parallelization and standard libraries, and has been shown to scale well on up to ~100 cores. Again, multiple runs will typically be done in parallel. 2. Coupled elastic-ferroic systems is mostly development work using the MOOSE framework. MOOSE is built on Libmesh and PETSc that have proven scalability on up to ~10^5 cores. During the year we will also do some production work and scaling studies on the contributions we are making to MOOSE. 3. We will also use development versions of SIESTA-SMEAGOL and MOOSE for coupled QM and elastic systems. The particular version of SIESTA-SMEAGOL has been modified for better scaling. Most of the work here will be development work - we have allocations on BG/P and BG/Q and also an ALCC proposal pending for a major allocation request. The project will have up to 7 members (~3 staff, 2 post-docs and 2 grad students) Project URL: Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System