In-situ 4D tracking of microstructural evolution in atomistic simulations
The exponential growth of high-performance computing has enabled atomistic simulations involving billions or even trillions of particles, offering unprecedented insight into complex physical phenomena. However, these simulations generate massive amounts of data, making storage and post-processing increasingly restrictive. To overcome this limitation, on-the-fly (in-situ) analysis has emerged as a key approach for reducing stored data by extracting and compressing relevant information during runtime without significantly affecting simulation performance.
In this context, tracking the four-dimensional (space and time) microstructural evolution of materials under extreme conditions is a major scientific challenge. Atomistic simulations provide a unique spatial resolution to analyze crystalline defects such as dislocations, twinning, vacancies and pores, which govern dynamic phase transformations, melting, damage and mechanical behavior. By capturing their spatio-temporal evolution, it becomes possible to study their statistics, correlations and collective effects in out-of-equilibrium regimes, leading to more accurate predictive material models.
This project builds on advances of the exaNBody high-performance computing platform and a recently developed in-situ clustering method in the ExaStamp molecular dynamics code at CEA. This method projects atomic information onto a 3D Eulerian grid to perform real-time clustering. The objective is to extend this approach to full 4D tracking, enabling the time-resolved monitoring of clusters. This will allow dynamic graph-based analysis of their evolution, including changes in size, shape and temporal behavior, providing new insights into microstructural dynamics at the atomic scale.
Simulation of landslides and the associated water waves by a 3D code
Until now, tsunamis generated by underwater landslides were modelled at the CEA using a 2D long wave code (Avalanche) that was adapted to the computing resources available at the time but now seems obsolete in the literature. An initial post-doctoral study (2023-2025) showed that the 3D OpenFoam tool could accurately simulate a landslide and the associated waves in the generation zone. During this post-doctoral fellowship, a coupling between the CEA's ‘2D’ propagation code (Taitoko) and the 3D code was developed in order to propagate waves over long distances. The work carried out will be continued. The first objective will be to familiarise with the tools developed and to publish the work carried out on the 80 Mm3 collapse that occurred in Mururoa in 1979. The main objective is then to carry out simulations of potential collapses in the northern zone, bearing in mind that the main difficulty lies in defining the geometry of these potential collapses. The propagation of waves over long distances is simulated by a ‘2D’ tsunami code coupled with the OpenFoam code.
Study of the Velocity-Vorticity-Pression formulation for discretising the Navier-Stokes equations.
The incompressible Navier-Stokes equations are among the most widely used models to describe the flow of a Newtonian fluid (i.e. a fluid whose viscosity is independent of the external forces applied to the fluid). These equations model the fluid's velocity field and pressure field. The first of the two equations is none other than Newton's law, while the second derives from the conservation of mass in the case of an incompressible fluid (the divergence of velocity vanishes). The numerical approximation of these equations is a real challenge because of their three-dimensional and unsteady nature, the vanishing divergence constraint and the non-linearity of the convection term. Various discretisation methods exist, but for most of them, the mass conservation equation is not satisfied exactly. An alternative is to introduce the vorticity of the fluid as an additional unknown, equal to the curl of the velocity. The Navier-Stokes equations are then rewritten with three equations. The post-doc involves studying this formulation from a theoretical and numerical point of view and proposing an efficient algorithm for solving it, in the TrioCFD code.
Cascade of circulicity in compressible turbulence
In this post-doctorate, we propose to study the properties of the small scales of forced compressible homogeneous turbulence. More precisely, exact statistical relations similar to the Monin-Yaglom relation will be investigated. The idea, detailed in reference [1], is to understand how the transfer of circulicity is organized in the inertial range. Circulicity is a quantity associated with angular momentum and, by extension, with vortex motions. The analysis of its inertial properties allows to complete the description of the energy cascade already highlighted in previous works [2,3].
The objective of the post-doctorate is to carry out and exploit direct simulations of compressible homogeneous turbulence with forcing, in order to highlight the inertial properties of circulicity .
To this end, the post-doctoral student will be given access to the very large computing center (TGCC) as well as a code, Triclade, solving the compressible Navier-Stokes equations [4]. This code does not have a forcing mechanism and the first task will therefore be to add this functionality. Once this task has been accomplished, simulations will be carried out by varying the nature of the forcing and in particular the ratio between its solenoidal and dilatational components. These simulations will then be exploited by analyzing the transfer terms of circulicity.
[1] Soulard and Briard. Submitted to Phys. Rev. Fluids. Preprint at arXviv:2207.03761v1
[2] Aluie. Phys. Rev. Lett. 106(17):174502, 2011.
[3] Eyink and Drivas.Phys. Rev. X 8(1):011022, 2018.
[4] Thornber et al. Phys. Fluids 29:105107, 2017.
HPC simulations for PEM fuel cells
The goal is to improve TRUST-FC software -a joint development between LITEN and DES institutes at CEA- for detailed full 3D simulation of hydrogene PEM fuel cells and to run simulations on whole real bipolar plate geometries. Funded by AIDAS virtual lab (CEA/Forshungs Zentrum Juelich), a fully coupled electro-chemical, fluidic and thermal model has been built, based on CEA software TRUST. The model has been benchmarked against its FZJ counterpart (Open fuelcell, based on OpenFoam). The candidate will adapt the software and toolchain to larger and larger meshes up to billion cells meshes required to model a full bipolar plate. Besides, he will introduce two phase flow models in order to address the current technological challenges (local flooding or dryout). This ambitious project is actively supported by close collaboration with CEA/DES and FZJ.
ACCELERATING a DSN SWEEP KERNEL ALGORITHM FOR NEUTRONICS BY PORTING ON GPU.
In the framework of the Programmes Transversaux de Compétences (PTC or literally Cross-XXX Programme), the DES/ISAS/DM2S/SERMA/LLPR and the CEA-DIF are both working on the porting of deterministic neutron transport codes on GPU.
The DM2S within the Energies Direction (DES) is responsible for research and development activities on the numerical methods and codes for reactor physics, amongst which the APOLLO3® code. The neutronics laboratory of CEA-DIF is responsible for developing tools for deterministic methods in neutronics for the Simulation programme.
These two laboratories are actively preparing for the advent of new generation of supercomputers where GPU (Graphical Processing Units) will be predominant. Indeed, the underlying numerical problems to be solved along with the working methodology as well as the conclusions and experience which will be obtained from such studies may be rationalised between both laboratories. Thus, this work has given rise to this postdoctoral position which will be common to both teams. The postdoctoral researcher will be formally based at SERMA at CEA Saclay, with nevertheless regular meetings with the CEA-DIF scientists.
The postdoctoral research work is to study the acceleration of a toy model of a 3D discrete ordinates diamond-differencing sweep kernel (DSN) by porting the code on GPU. This work hinges on porting experiments which have previously been carried by both teams following two different approaches: a ‘’high-level’’ one based on the Kokkos framework for DES and a ‘’low-level’’ approach based on Cuda for CEA-DIF.