Please add 26170 to project Meso for Q3. ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 6/28/17, 8:41 AM, "allocations-admins on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote: Hello, A change in allocation has been requested: Requester: heinonen (Olle Heinonen) Project: Meso Title: Mesoscale computational materials science Description: This project has three thrusts: (i) development of computational codes and algorithms for mesoscale modeling of inhomogeneous materials systems and applications of these codes, (ii) modeling of magnetic micron- and nano-scale systems, and (iii) first-principle modeling of metal/oxide/metal heterostructures and complex oxides. In the first thrust, we are developing scalable finite element codes for coupled elastic-ferroic systems, as well as charged particles immersed in a dielectric fluid subjected to electric fields. The code developments build on libraries such as libmesh and PETSc to achieve portable, scalable and highly efficiently parallelized codes. In particular, we are developing codes that combine fast-multipole methods with boundary element methods (FMM-BEM)to calculate long-range electrostatic and magnetostatic fields from bound and free surface charges. Within the MOOSE framework, we are also developing solvers for coupled ferroelectric/ferromagnetic-elastic systems. We will in the coming year integrate the FMM-BEM method with the MOOSE framework and apply the codes to study ferroelectric or ferromagnetic thin films and nanoparticles, as well as inhomogeneous composite multiferroic systems. We are in contact with a number of experimental groups with which we expect to collaborate. The work in this first thrust is integrated into codes under the MICCoM computational materials center led by Giulia Galli. The codes developed under this thrust are also massively scalable to leadership-class computer platforms. The programming language for these developments is C++. As we move from development to production phases we expect to run on up to 248 cores on fusion and blues. The MOOSE framework has been shown to scale almost linearly up to some 100k cores on BG/Q without any BG/Q-specific optimization. For the FMM-BEM method we have already shown linear scaling with the number of cores (using hybrid MPI-threading) to hundreds of cores. In the second thrust we are modeling static and dynamic magnet configurations in a variety of magnetic systems. This work is in collaboration with a number of experimental groups at Argonne and around the world. The workhorse of this thrust is a homemade micromagnetic code, or set of codes, in FORTRAN90 parallellized using OpenMP in addition to mkl libraries (in particular mkl dft); they only run on one node at a time but have been optimized and are highly efficient, typically running at 95% efficiency on eight to 32 cores. These runs typically consume one node on fusion or blues (all cores on the node), including the msd queue's Haswell nodes for one to 30 wall-hours. In thrust (iii), we are using the SIESTA/smeagol (a development version), quantum espresso (QE) and FHI-aims density functional theory based codes. All have been built and optimized for blues/fusion and we can routinely run on up to a few hundred cores (up to some tens of thousand cores on BG/Q) using hybrid parallelization (smeagol) or just MPI tasks (QE and FHI-aims). We are continuing to model electronic structure and transport properties of oxide heterostructures and complex oxides. The focus is shifting a bit FY2017 since this thrust will be aligned with the BES-funded computational materials center (led by ORNL). We expect there to be about seven members in this project (PI, two co-PIs, three post-docs and one graduate student). Current: undetermined amount Justification: The codes we will use have all been tested and optimized and run efficiently on blues. Requested: 26170 A specific reason has been given: We are out of our allocation for this quarter and need some more core-hours until next allocation July 1; also need to go into the new quarter with positive or at least zero balance This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins