arXiv subjects

Florian Schornbaum

Publications and source records attributed to Florian Schornbaum.

8 recordsLinked to original sources

arXiv2019

waLBerla: A block-structured high-performance framework for multiphysics simulations

Programming current supercomputers efficiently is a challenging task. Multiple levels of parallelism on the core, on the compute node, and between nodes need to be exploited to make full use of the system. Heterogeneous hardware architectures with accelerators further complicate the development process. waLBerla addresses these challenges by providing the user with highly efficient building blocks for developing simulations on block-structured grids. The block-structured domain partitioning is flexible enough to handle complex geometries, while the structured grid within each block allows for highly efficient implementations of stencil-based algorithms. We present several example applications realized with waLBerla, ranging from lattice Boltzmann methods to rigid particle simulations. Most importantly, these methods can be coupled together, enabling multiphysics simulations. The framework uses meta-programming techniques to generate highly efficient code for CPUs and GPUs from a symbolic method formulation. To ensure software quality and performance portability, a continuous integration toolchain automatically runs an extensive test suite encompassing multiple compilers, hardware architectures, and software configurations.

cs.DC↗

arXiv2018

Extreme-Scale Block-Structured Adaptive Mesh Refinement

In this article, we present a novel approach for block-structured adaptive mesh refinement (AMR) that is suitable for extreme-scale parallelism. All data structures are designed such that the size of the meta data in each distributed processor memory remains bounded independent of the processor number. In all stages of the AMR process, we use only distributed algorithms. No central resources such as a master process or replicated data are employed, so that an unlimited scalability can be achieved. For the dynamic load balancing in particular, we propose to exploit the hierarchical nature of the block-structured domain partitioning by creating a lightweight, temporary copy of the core data structure. This copy acts as a local and fully distributed proxy data structure. It does not contain simulation data, but only provides topological information about the domain partitioning into blocks. Ultimately, this approach enables an inexpensive, local, diffusion-based dynamic load balancing scheme. We demonstrate the excellent performance and the full scalability of our new AMR implementation for two architecturally different petascale supercomputers. Benchmarks on an IBM Blue Gene/Q system with a mesh containing 3.7 trillion unknowns distributed to 458,752 processes confirm the applicability for future extreme-scale parallel machines. The algorithms proposed in this article operate on blocks that result from the domain partitioning. This concept and its realization support the storage of arbitrary data. In consequence, the software framework can be used for different simulation methods, including mesh based and meshless methods. In this article, we demonstrate fluid simulations based on the lattice Boltzmann method.

cs.DC↗

arXiv2018

A Scalable and Extensible Checkpointing Scheme for Massively Parallel Simulations

Realistic simulations in engineering or in the materials sciences can consume enormous computing resources and thus require the use of massively parallel supercomputers. The probability of a failure increases both with the runtime and with the number of system components. For future exascale systems it is therefore considered critical that strategies are developed to make software resilient against failures. In this article, we present a scalable, distributed, diskless, and resilient checkpointing scheme that can create and recover snapshots of a partitioned simulation domain. We demonstrate the efficiency and scalability of the checkpoint strategy for simulations with up to $40$ billion computational cells executing on more than $400$ billion floating point values. A checkpoint creation is shown to require only a few seconds and the new checkpointing scheme scales almost perfectly up to more than $260\,000$ ($2^{18}$) processes. To recover from a diskless checkpoint during runtime, we realize the recovery algorithms using ULFM MPI. The checkpointing mechanism is fully integrated in a state-of-the-art high-performance multi-physics simulation framework. We demonstrate the efficiency and robustness of the method with a realistic phase-field simulation originating in the material sciences and with a lattice Boltzmann method implementation.

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arXiv2016

Moving Charged Particles in Lattice Boltzmann-Based Electrokinetics

The motion of ionic solutes and charged particles under the influence of an electric field and the ensuing hydrodynamic flow of the underlying solvent is ubiquitous in aqueous colloidal suspensions. The physics of such systems is described by a coupled set of differential equations, along with boundary conditions, collectively referred to as the electrokinetic equations. Capuani et al. [J. Chem. Phys. 121, 973 (2004)] introduced a lattice-based method for solving this system of equations, which builds upon the lattice Boltzmann algorithm for the simulation of hydrodynamic flow and exploits computational locality. However, thus far, a description of how to incorporate moving boundary conditions into the Capuani scheme has been lacking. Moving boundary conditions are needed to simulate multiple arbitrarily-moving colloids. In this paper, we detail how to introduce such a particle coupling scheme, based on an analogue to the moving boundary method for the pure LB solver. The key ingredients in our method are mass and charge conservation for the solute species and a partial-volume smoothing of the solute fluxes to minimize discretization artifacts. We demonstrate our algorithm's effectiveness by simulating the electrophoresis of charged spheres in an external field; for a single sphere we compare to the equivalent electro-osmotic (co-moving) problem. Our method's efficiency and ease of implementation should prove beneficial to future simulations of the dynamics in a wide range of complex nanoscopic and colloidal systems that was previously inaccessible to lattice-based continuum algorithms.

cond-mat.soft↗

arXiv2016

Extreme Scale-out SuperMUC Phase 2 - lessons learned

In spring 2015, the Leibniz Supercomputing Centre (Leibniz-Rechenzentrum, LRZ), installed their new Peta-Scale System SuperMUC Phase2. Selected users were invited for a 28 day extreme scale-out block operation during which they were allowed to use the full system for their applications. The following projects participated in the extreme scale-out workshop: BQCD (Quantum Physics), SeisSol (Geophysics, Seismics), GPI-2/GASPI (Toolkit for HPC), Seven-League Hydro (Astrophysics), ILBDC (Lattice Boltzmann CFD), Iphigenie (Molecular Dynamic), FLASH (Astrophysics), GADGET (Cosmological Dynamics), PSC (Plasma Physics), waLBerla (Lattice Boltzmann CFD), Musubi (Lattice Boltzmann CFD), Vertex3D (Stellar Astrophysics), CIAO (Combustion CFD), and LS1-Mardyn (Material Science). The projects were allowed to use the machine exclusively during the 28 day period, which corresponds to a total of 63.4 million core-hours, of which 43.8 million core-hours were used by the applications, resulting in a utilization of 69%. The top 3 users were using 15.2, 6.4, and 4.7 million core-hours, respectively.

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arXiv2016

Massively Parallel Algorithms for the Lattice Boltzmann Method on Non-uniform Grids

The lattice Boltzmann method exhibits excellent scalability on current supercomputing systems and has thus increasingly become an alternative method for large-scale non-stationary flow simulations, reaching up to a trillion grid nodes. Additionally, grid refinement can lead to substantial savings in memory and compute time. These saving, however, come at the cost of much more complex data structures and algorithms. In particular, the interface between subdomains with different grid sizes must receive special treatment. In this article, we present parallel algorithms, distributed data structures, and communication routines that are implemented in the software framework waLBerla in order to support large-scale, massively parallel lattice Boltzmann-based simulations on non-uniform grids. Additionally, we evaluate the performance of our approach on two current petascale supercomputers. On an IBM Blue Gene/Q system, the largest weak scaling benchmarks with refined grids are executed with almost two million threads, demonstrating not only near-perfect scalability but also an absolute performance of close to a trillion lattice Boltzmann cell updates per second. On an Intel-based system, the strong scaling of a simulation with refined grids and a total of more than 8.5 million cells is demonstrated to reach a performance of less than one millisecond per time step. This enables simulations with complex, non-uniform grids and four million time steps per hour compute time.

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arXiv2015

A Python Extension for the Massively Parallel Multiphysics Simulation Framework waLBerla

We present a Python extension to the massively parallel HPC simulation toolkit waLBerla. waLBerla is a framework for stencil based algorithms operating on block-structured grids, with the main application field being fluid simulations in complex geometries using the lattice Boltzmann method. Careful performance engineering results in excellent node performance and good scalability to over 400,000 cores. To increase the usability and flexibility of the framework, a Python interface was developed. Python extensions are used at all stages of the simulation pipeline: They simplify and automate scenario setup, evaluation, and plotting. We show how our Python interface outperforms the existing text-file-based configuration mechanism, providing features like automatic nondimensionalization of physical quantities and handling of complex parameter dependencies. Furthermore, Python is used to process and evaluate results while the simulation is running, leading to smaller output files and the possibility to adjust parameters dependent on the current simulation state. C++ data structures are exported such that a seamless interfacing to other numerical Python libraries is possible. The expressive power of Python and the performance of C++ make development of efficient code with low time effort possible.

cs.DC↗

arXiv2015

Massively Parallel Phase-Field Simulations for Ternary Eutectic Directional Solidification

Microstructures forming during ternary eutectic directional solidification processes have significant influence on the macroscopic mechanical properties of metal alloys. For a realistic simulation, we use the well established thermodynamically consistent phase-field method and improve it with a new grand potential formulation to couple the concentration evolution. This extension is very compute intensive due to a temperature dependent diffusive concentration. We significantly extend previous simulations that have used simpler phase-field models or were performed on smaller domain sizes. The new method has been implemented within the massively parallel HPC framework waLBerla that is designed to exploit current supercomputers efficiently. We apply various optimization techniques, including buffering techniques, explicit SIMD kernel vectorization, and communication hiding. Simulations utilizing up to 262,144 cores have been run on three different supercomputing architectures and weak scalability results are shown. Additionally, a hierarchical, mesh-based data reduction strategy is developed to keep the I/O problem manageable at scale.

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