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Ludwig Schneider

Publications and source records attributed to Ludwig Schneider.

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Every Microsecond Matters: Achieving Near Speed-of-Light Latency in GPU Collectives

GPU collective communication is typically optimized for bandwidth, yet many emerging workloads are increasingly limited by latency. Long-context decode-heavy large language model (LLM) inference is a prime example, where serving large models requires multiple GPUs, and many small collectives lie directly on the critical path of token generation. Therefore, even microsecond of overhead can impact performance and cost. In this work, we study how to approach the hardware Speed-of-Light (SoL) lower bound for GPU collectives within a scale-up network. We identify key principles for near-optimal designs, including barrier-free synchronization and efficient use of symmetric memory and multicast. Building on NCCL's device-side API, we develop low-latency interfaces for constructing custom collective kernels and use them to implement new symmetric collectives in NCCL. Microbenchmarks show substantial latency reductions for small and medium messages, reducing overhead to within 7% of the absolute SoL lower bound. When integrated into real applications, these kernels improve inter-token latency and throughput in LLM inference and accelerate cuSOLVERMp, demonstrating benefits for both AI inference and traditional HPC workloads.

cs.DC

Prediction of Diblock Copolymer Morphology via Machine Learning

A machine learning approach is presented to accelerate the computation of block polymer morphology evolution for large domains over long timescales. The strategy exploits the separation of characteristic times between coarse-grained particle evolution on the monomer scale and slow morphological evolution over mesoscopic scales. In contrast to empirical continuum models, the proposed approach learns stochastically driven defect annihilation processes directly from particle-based simulations. A UNet architecture that respects different boundary conditions is adopted, thereby allowing periodic and fixed substrate boundary conditions of arbitrary shape. Physical concepts are also introduced via the loss function and symmetries are incorporated via data augmentation. The model is validated using three different use cases. Explainable artificial intelligence methods are applied to visualize the morphology evolution over time. This approach enables the generation of large system sizes and long trajectories to investigate defect densities and their evolution under different types of confinement. As an application, we demonstrate the importance of accessing late-stage morphologies for understanding particle diffusion inside a single block. This work has implications for directed self-assembly and materials design in micro-electronics, battery materials, and membranes.

physics.chem-ph

PySAGES: flexible, advanced sampling methods accelerated with GPUs

Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of the relevant underlying free energy landscapes. In this sense, software that can be seamlessly adapted to a broad range of complex systems is essential. Building on past efforts to provide open-source community supported software for advanced sampling, we introduce PySAGES, a Python implementation of the Software Suite for Advanced General Ensemble Simulations (SSAGES) that provides full GPU support for massively parallel applications of enhanced sampling methods such as adaptive biasing forces, harmonic bias, or forward flux sampling in the context of molecular dynamics simulations. By providing an intuitive interface that facilitates the management of a system's configuration, the inclusion of new collective variables, and the implementation of sophisticated free energy-based sampling methods, the PySAGES library serves as a general platform for the development and implementation of emerging simulation techniques. The capabilities, core features, and computational performance of this new tool are demonstrated with clear and concise examples pertaining to different classes of molecular systems. We anticipate that PySAGES will provide the scientific community with a robust and easily accessible platform to accelerate simulations, improve sampling, and enable facile estimation of free energies for a wide range of materials and processes.

physics.comp-ph

Entanglements via Slip-Springs with Soft, Coarse-Grained Models for Systems Having Explicit Liquid-Vapor Interfaces

Recent advances in nano-rheology require that new methods and models be developed to describe the equilibrium and non-equilibrium properties of entangled polymeric materials and their interfaces at a molecular level of detail. In this work we present a Slip-Spring (SLSP) model capable of describing the dynamics of entangled polymers at interfaces, including explicit liquid-vapor and liquid-solid interfaces. The highly coarse-grained approach adopted with this model enables simulation of entire nano-rheological characterization systems within a particle-level base description. Many-body dissipative particle dynamics (MDPD) non-bonded interactions allow for explicit liquid-vapor interfaces, and compensating potential within the SLSP model ensures unbiased descriptions of the shape of the liquid-vapor interface. The usefulness of the model has been illustrated by studying the deposition of polymer droplets onto a substrate, where it s shown that the wetting dynamics is strongly dependent on the degree of entanglement of the polymer. More generally, the model proposed here provides a foundation for the development of digital twins of experimentally relevant systems, including a new generation of nano-rheometers based on nano- or micro-droplet deformation.

cond-mat.soft

Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-grained, and Slip-spring Simulations

A hierarchical (triple scale) simulation methodology is presented for the prediction of the dynamical and rheological properties of high molecular weight entangled polymer melts. The methodology consists of atomistic, moderately coarse-grained (mCG), and highly coarse-grained slip-spring (SLSP) simulations. At the mCG level, a few chemically bonded atoms are lumped into one coarse-grained bead. At this level, the chemical identity of the atomistic system, and the interchain topological constraints (entanglements) are preserved. The mCG potentials are derived by matching local structural distributions of the mCG model to those of the atomistic model through iterative Boltzmann inversion. For matching mCG and atomistic dynamics, the mCG time is scaled by a time scaling factor, which compensates for the lower monomeric friction coefficient of the mCG model than that of the atomistic one. At the SLSP level, multiple Kuhn segments of a polymer chain are represented by one coarse-grained bead. The very soft nonbonded interactions between beads do not prevent chain crossing and, hence, can not capture entanglements. The topological constraints are represented by slip-springs. A compensating pair potential is used in the SLSP model, to keep the static macromolecular properties unaltered upon the introduction of slip-springs. The static and kinetic parameters of the SLSP model are determined based on the lower level simulation models. Particularly, matching the orientational autocorrelation of the end-to-end vector, we determine the number of slip-springs and calibrate the timescale of the SLSP model. As the test case, the hierarchical methodology is applied to $cis$-1,4-polybutadiene (cPB) at 413 K. Dynamical properties of cPB melts are calculated for a broad range of molecular weights. The calculations are compared, and found in good agreement, with experimental data from the literature.

cond-mat.soft

Multi-Architecture Monte-Carlo (MC) Simulation of Soft Coarse-Grained Polymeric Materials: SOft coarse grained Monte-carlo Acceleration (SOMA)

Multi-component polymer systems are important for the development of new materials because of their ability to phase-separate or self-assemble into nano-structures. The Single-Chain-in-Mean-Field (SCMF) algorithm in conjunction with a soft, coarse-grained polymer model is an established technique to investigate these soft-matter systems. Here we present an im- plementation of this method: SOft coarse grained Monte-carlo Accelera- tion (SOMA). It is suitable to simulate large system sizes with up to billions of particles, yet versatile enough to study properties of different kinds of molecular architectures and interactions. We achieve efficiency of the simulations commissioning accelerators like GPUs on both workstations as well as supercomputers. The implementa- tion remains flexible and maintainable because of the implementation of the scientific programming language enhanced by OpenACC pragmas for the accelerators. We present implementation details and features of the program package, investigate the scalability of our implementation SOMA, and discuss two applications, which cover system sizes that are difficult to reach with other, common particle-based simulation methods.

physics.comp-ph