Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Olle Heinonen Project Name: Meso Division: MSD Project title: Mesoscale computational materials science Associated funding: BES (FWP 59001-00-105), CHiMaD (NIST), BES (Computational Materials Hub MiCCom, ORNL-led hub, Condensed matter theory FWP) Other Systems: BG/Q, Cooley, Theta Science: - Simulations of mesoscale coupled elastic/ferroic systems - Electronic structure in oxide structures and complex oxides - Magnetization behavior and dynamics in nanostructured magnetic systems - microstructural evolution in superalloys. Project description: This project consists of several computational materials sub-projects in atomistic and mesoscale regimes. In the simulation of elastic/ferroic systems, as well as in the microstructural evolution of superalloys, we typically use the MOOSE framework (mooseframework.org), which is a high-performance multi-physics computational framework with proven scalability beyond 100k cores; MOOSE is built on libmesh and PETSc. Within MOOSE we build kernels coupling different physics, eg elasticity and ferroelectricity, or elasticity and diffusion, etc, for nano-and mesoscale systems. This make the numerical computations rather demanding. The first-principle modeling uses standard density functional theory codes, quantum espresso and FHI-aims, with proven scalability. Here, we study transition metal oxides and transition metal molecular systems. Many of the computations are for comparison with quantum Monte Carlo modeling run on Theta or Mira. The micromagnetic modeling is run on an in-house code using OpenMP and the Intel mkl libraries and runs on a single node for each instance. This code scales very well with the number of cores on SMP machines - have used quite a lot on Haswell nodes with all 32 cores per node, and will port over to Bebop nodes. Typical calculations use from one to about 16 nodes (all cores) and run for up to 160 hrs. The project members are the ones currently listed for the project, although a few may drop out during the year (Dmitri Karpeyev, Igor Umantsev). Industry partnership: N/A Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 600000 Q1: 150000 Q2: 150000 Q3: 150000 Q4: 150000 Justification: We have typically used up over 160k core hours per quarter. All codes scale extremely well - the main issue is just that the work we do is numerically intensive. Storage requirements: 2 TB. We have already used up 1TB. I am constantly asking project members to do house cleaning, delete obsolete data, compress and archive data to be kept. Thank You, The LCRC Accounts System