Emulsions are paramount in various interdisciplinary topical areas, yet a satisfactory understanding of their behavior in buoyancy-driven thermal flows has not been established. In the present work, we unravel the dynamical regimes of thermal convection in emulsions by leveraging a large set of mesoscale numerical simulations. Emulsions are prepared with a given volume fraction of the initially dispersed phase, φ, ranging from dilute (low values of φ) to jammed emulsions (high values of φ), resulting in different rheological responses of the emulsion, i.e., from Newtonian to non-Newtonian yield-stress behaviors, respectively. We then characterize the dynamics of the emulsions in the paradigmatic setup of the Rayleigh-Bénard convection, i.e., when confined between two parallel walls at different temperatures under the effect of buoyancy forces, the latter encoded in the dimensionless Rayleigh number Ra. We thoroughly investigated the dynamics of the emulsion in the changing of φ and Ra. For a given φ, at increasing Ra, we observe that the emulsion exhibits convection states, where structural changes may appear (i.e., droplet breakup, coalescence, or phase inversion), which inevitably impact the emulsion rheology. For sufficiently high values of Ra, two states of convection are observed: for low/moderate values of φ (Newtonian emulsions), we observe breakup-dominated dynamics, whereas for high values of φ (non-Newtonian emulsions), we observe phase-inverted states. For both scenarios, the droplet size distribution depends on Ra, and scaling laws for the average droplet size are analyzed and quantified. Our results offer insights into the rich dynamics of emulsions under thermal convection, offering a detailed characterization of the various dynamical regimes to be expected and their relation with structural changes occurring in such complex fluids.

We explicitly demonstrate the universality of critical dynamics through unprecedented large-scale Graphics Processing Units (GPU)-based simulations of two out-of-equilibrium processes, comparing the behavior of spin-1/2 Ising and spin-1 Blume-Capel models on a square lattice. In the first protocol, a completely disordered system is instantaneously brought into contact with a thermal bath at the critical temperature, allowing it to evolve until the coherence length exceeds 103 lattice spacings. Finite-size effects are negligible due to the mesoscopic scale of the lattice sizes studied, with linear dimensions up to L=222 and 219 for the Ising and Blume-Capel models, respectively. Our numerical data, and the subsequent analysis, demonstrate a strong dynamic universality between the two models and provide the most precise estimate to date of the dynamic critical exponent for this universality class, z=2.1676⁢(1). In the second protocol, we corroborate the role of the universal ratio of dynamic and static length scales in achieving an exponential acceleration in the approach to equilibrium just above the critical temperature, through a time-dependent variation of the thermal bath temperature. The results presented in this work leverage our Compute Unified Device Architecture (CUDA)-based numerical code, breaking the world record for the simulation speed of the Ising model.

We present high-performance implementations of the two-dimensional Ising and Blume-Capel models for large-scale, multi-GPU simulations. Our approach takes full advantage of the NVIDIA GB200 NVL72 system, which features up to 72 GPUs interconnected via high-bandwidth NVLink, enabling direct GPU-to-GPU memory access across multiple nodes. By utilizing Fabric Memory and an optimized Monte Carlo kernel for the Ising model, our implementation supports simulations of systems with linear sizes up to L=223, corresponding to approximately 70 trillion spins. This allows for a peak processing rate of nearly 1.15×105 lattice updates per nanosecond—setting a new performance benchmark for Ising model simulations. Additionally, we introduce a custom protocol for computing correlation functions, which strikes an optimal balance between computational efficiency and statistical accuracy. This protocol enables large-scale simulations without incurring prohibitive runtime costs. Benchmark results show near-perfect strong and weak scaling up to 64 GPUs, demonstrating the effectiveness of our approach for large-scale statistical physics simulations. Program summary: Program title: cuIsing (optimized) CPC Library link to program files: https://doi.org/10.17632/ppkwwmcpwg.1 Licensing provisions: MIT license Programming languages: CUDA C Nature of problem: Comparative studies of the critical dynamics of the Ising and Blume-Capel models are essential for gaining deeper insights into phase transitions, enhancing computational methods, and developing more accurate models for complex physical systems. To minimize finite-size effects and optimize the statistical quality of simulations, large-scale simulations over extended time scales are necessary. To support this, we provide two high-performance codes capable of running simulations with up to 70 trillion spins. Solution method: We present updated versions of our multi-GPU code for Monte Carlo simulations, implementing both the Ising and Blume-Capel models. These codes take full advantage of multi-node NVLink systems, such as the NVIDIA GB200 NVL72, enabling scaling across GPUs connected across different nodes within the same NVLink domain. Communication between GPUs is handled seamlessly via Fabric Memory–a novel memory allocation technique that facilitates direct memory access between GPUs within the same domain, eliminating the need for explicit data transfers. By employing highly optimized CUDA kernels for the Metropolis algorithm and a custom protocol that reduces the computational overhead of the correlation function, our implementation achieves the highest recorded performance to date.

The paper focuses on the improvement of the existing nsparse Nagasaka et al. algorithm and its extension to the multi-GPU setting for the application of real engineering problems. In this work, we propose a distributed multi-GPU framework for SpGEMM that is designed specifically for the nsparse like algorithms. The results show similar to 2 times speed-up for nsparse and close to ideal scalability of the multi-GPU extension with the number of GPUs. Finally, we test the proposed algorithm in the AMG setting by computing the double SpGEMM product.

Linear solvers are key components in any software platform for scientific and engineering computing. The solution of large and sparse linear systems lies at the core of physics-driven numerical simulations relying on partial differential equations (PDEs) and often represents a significant bottleneck in data-driven procedures, such as scientific machine learning. In this paper, we present an efficient implementation of the preconditioned s-step Conjugate Gradient (CG) method, originally proposed by Chronopoulos and Gear in 1989, for large clusters of Nvidia GPU-accelerated computing nodes. The method, often referred to as communication-reduced or communication-avoiding CG, reduces global synchronizations and data communication steps compared to the standard approach, enhancing strong and weak scalability on parallel computers. Our main contribution is the design of a parallel solver that fully exploits the aggregation of low-granularity operations inherent to the s-step CG method to leverage the high throughput of GPU accelerators. Additionally, it applies overlap between data communication and computation in the multi-GPU sparse matrix-vector product. Experiments on classic benchmark datasets, derived from the discretization of the Poisson PDE, demonstrate the potential of the method.

Based on mesoscale lattice Boltzmann numerical simulations, we characterize the Rayleigh-Bénard (RB) convective dynamics of dispersions of liquid droplets in another liquid phase. Our numerical methodology allows us to modify the droplets’ interfacial properties to mimic the presence of an emulsifier (e.g., a surfactant), resulting in a positive disjoining pressure which stabilizes the droplets against coalescence. To appreciate the effects of this interfacial stabilization on the RB convective dynamics, we carry out a comparative study between a proper emulsion, i.e., a system where the stabilization mech- anism is present (stabilized liquid-liquid dispersion), and a system where the stabilization mechanism is absent (nonstabilized liquid-liquid dispersion). The study is conducted by systematically changing both the volume fraction φ and the Rayleigh number Ra. We find that the morphology of the two systems is dramatically different due to the different inter- facial properties. However, the two systems exhibit similar global heat transfer properties, expressed via the Nusselt number Nu. Significant differences in heat transfer emerge at smaller scales, which we analyze via the Nusselt number defined at mesoscales Numes. In particular, stabilized systems exhibit more intense mesoscale heat flux fluctuations due to the persistence of fluid velocity fluctuations down to small scales, which are instead dissipated in the interfacial dynamics of nonstabilized dispersions. For fixed Ra, the difference in mesoscale heat-flux fluctuations depends nontrivially on φ, featuring a maximum in the range 0.1 < φ < 0.2. Taken all together, our results highlight the role of interfacial physics in mesoscale convective heat transfer of complex fluids.

The TEXTAROSSA project aims to bridge the technology gaps that exascale computing systems will face in the near future in order to overcome their performance and energy efficiency challenges. This project provides solutions for improved energy efficiency and thermal control, seamless integration of heterogeneous accelerators in HPC multi-node platforms, and new arithmetic methods. Challenges are tacked through a co-design approach to heterogeneous HPC solutions, supported by the integration and extension of HW and SW IPs, programming models, and tools derived from European research.

We study the process of thermal convection in jammed emulsions with a yield-stress rheology. We find that heat transfer occurs via an intermittent mechanism, whereby intense short-lived convective “heat bursts” are spaced out by long-lasting conductive periods. This behavior is the result of a sequence of fluidization-rigidity transitions, rooted in a nontrivial interplay between emulsion yield-stress rheology and plastic activity, which we characterize via a statistical analysis of the dynamics at the droplet scale. We also show that droplets’ coalescence induced during heat bursts leads to a spatially heterogeneous phase inversion of the emulsion which eventually supports a sustained convective state.

Quantum annealers are commercial devices that aim to solve very hard computational problems1, typically those involving spin glasses2,3. Just as in metallurgic annealing, in which a ferrous metal is slowly cooled4, quantum annealers seek good solutions by slowly removing the transverse magnetic field at the lowest possible temperature. Removing the field diminishes the quantum fluctuations but forces the system to traverse the critical point that separates the disordered phase (at large fields) from the spin-glass phase (at small fields). A full understanding of this phase transition is still missing. A debated, crucial question regards the closing of the energy gap separating the ground state from the first excited state. All hopes of achieving an exponential speed-up, compared to classical computers, rest on the assumption that the gap will close algebraically with the number of spins5–9. However, renormalization group calculations predict instead that there is an infinite-randomness fixed point10. Here we solve this debate through extreme-scale numerical simulations, finding that both parties have grasped parts of the truth. Although the closing of the gap at the critical point is indeed super-algebraic, it remains algebraic if one restricts the symmetry of possible excitations. As this symmetry restriction is experimentally achievable (at least nominally), there is still hope for the quantum annealing paradigm11–13.

We release a set of GPU programs for the study of the Quantum (S=1/2) Spin Glass on a square lattice, with binary couplings. The library contains two main codes: MCQSG (that carries out Monte Carlo simulations using both the Metropolis and the Parallel Tempering algorithms, for the problem formulated in the Trotter-Suzuki approximation), and EDQSG (that obtains the extremal eigenvalues of the Transfer Matrix using the Lanczos algorithm). EDQSG has allowed us to diagonalize transfer matrices with size up to 236×236. From its side, MCQSG running on four NVIDIA A100 cards delivers a sub-picosecond time per spin-update, a performance that is competitive with dedicated hardware. We include as well in our library GPU programs for the analysis of the spin configurations generated by MCQSG. Finally, we provide two auxiliary codes: the first generates the lookup tables employed by the random number generator of MCQSG; the second one simplifies the execution of multiple runs using different input data. Program summary: Program Title: QISG Suite CPC Library link to program files: https://doi.org/10.17632/g97sn2t8z2.1 Licensing provisions: MIT Programming language: CUDA-C Nature of problem: The critical properties of quantum disordered systems are known only in a few, simple, cases whereas there is a growing interest in gaining a better understanding of their behaviour due to the potential application of quantum annealing techniques for solving optimization problems. In this context, we provide a suite of codes, that we have recently developed, to the purpose of studying the 2D Quantum Ising Spin Glass. Solution method: We provide a highly tuned multi-GPU code for the Montecarlo simulation of the 2D QISG based on a combination of Metropolis and Parallel Tempering algorithms. Moreover, we provide a code for the evaluation of the eigenvalues of the transfer matrix of the 2D QISG for size up to L=6. The eigenvalues are computed by using the classic Lanczos algorithm that, however, relies on a custom multi-GPU-CPU matrix-vector product that speeds-up dramatically the execution of the algorithm.

We present and release in open source format a sparse linear solver which efficiently exploits heterogeneous parallel computers. The solver can be easily integrated into scientific applications that need to solve large and sparse linear systems on modern parallel computers made of hybrid nodes hosting Nvidia Graphics Processing Unit (GPU) accelerators. The work extends previous efforts of some of the authors in the exploitation of a single GPU accelerator and proposes an implementation, based on the hybrid MPI-CUDA software environment, of a Krylov-type linear solver relying on an efficient Algebraic MultiGrid (AMG) preconditioner already available in the BootCMatchG library. Our design for the hybrid implementation has been driven by the best practices for minimizing data communication overhead when multiple GPUs are employed, yet preserving the efficiency of the GPU kernels. Strong and weak scalability results of the new version of the library on well-known benchmark test cases are discussed. Comparisons with the Nvidia AmgX solution show a speedup, in the solve phase, up to 2.0x.

The Critical Node Detection Problem (CNDP) consists in finding the set of nodes, defined critical, whose removal maximally degrades the graph. In this work we focus on finding the set of critical nodes whose removal minimizes the pairwise connectivity of a direct graph (digraph). Such problem has been proved to be NP-hard, thus we need efficient heuristics to detect critical nodes in real-world applications. We aim at understanding which is the best heuristic we can apply to identify critical nodes in practice, i.e., taking into account time constrains and real-world networks. We present an in-depth analysis of several heuristics we ran on both real-world and on synthetic graphs. We define and evaluate two different strategies for each heuristic: standard and iterative. Our main findings show that an algorithm recently proposed to solve the CNDP and that can be used as heuristic for the general case provides the best results in real-world graphs, and it is also the fastest. However, there are few exceptions that are thoroughly analyzed and discussed. We show that among the heuristics we analyzed, few of them cannot be applied to very large graphs, when the iterative strategy is used, due to their time complexity. Finally, we suggest possible directions to further improve the heuristic providing the best results.

Employing numerical simulations, we provide an accurate insight into the heat transfer mechanism in the Rayleigh-Bénard convection of concentrated emulsions with finite-size droplets. We focus on the unsteady dynamics characterizing the thermal convection of these complex fluids close to the transition from conductive to convective states, where the heat transfer phenomenon, expressed in terms of the Nusselt number Nu, is characterized by pronounced fluctuations triggered by collective droplet motion [F. Pelusi et al., Soft Matter, 2021, 17(13), 3709-3721]. By systematically increasing the droplet concentration, we show how these fluctuations emerge along with the segregation of “extreme events” in the boundary layers, causing intermittent bursts in the heat flux fluctuations. Furthermore, we quantify the extension S and the duration of the coherent droplet motion accompanying these extreme events via a suitable statistical analysis involving the droplet displacements. We show how the increase in droplet concentration results in a power-law behaviour of the probability distribution function of S and and how this outcome is robust at changing the analysis protocol. Our work offers a comprehensive picture, linking macroscopic heat transfer fluctuations with the statistics of droplets at the mesoscale.

We present LBcuda, a GPU accelerated version of LBsoft, our open-source MPI-based software for the simulation of multi-component colloidal flows. We describe the design principles, the optimization and the resulting performance as compared to the CPU version, using both an average cost GPU and high-end NVidia GPU cards (V100 and the latest A100). The results show a substantial acceleration for the fluid solver reaching up to 200 GLUPS (Giga Lattice Updates Per Second) on a cluster made of 512 A100 NVIDIA cards simulating a grid of eight billion lattice points. These results open attractive prospects for the computational design of new materials based on colloidal particles. Program summary: Program Title: LBcuda CPC Library link to program files: https://doi.org/10.17632/v6fvmzpcrn.1 Developer's repository link: https://github.com/copmat/LBcuda Licensing provisions: 3-Clause BSD License Programming language: CUDA Fortran Nature of problem: Hydro-dynamics of colloidal multi-component systems and Pickering emulsions. Solution method: Lattice-Boltzmann method solving the Navier-Stokes equations for the fluid dynamics within an Eulerian description. Particle solver describing colloidal particles within a Lagrangian representation coupled to the fluid solver. The numerical solution of the coupling algorithm includes the back reaction effects for each force terms according to a fluid-particle multi-scale paradigm.

Models of networks play a major role in explaining and reproducing empirically observed patterns. Suitable models can be used to randomize an observed network while preserving some of its features, or to generate synthetic graphs whose properties may be tuned upon the characteristics of a given population. In the present paper, we introduce the Fitness-Corrected Block Model, an adjustable-density variation of the well-known Degree-Corrected Block Model, and we show that the proposed construction yields a maximum entropy model. When the network is sparse, we derive an analytical expression for the degree distribution of the model that depends on just the constraints and the chosen fitness-distribution. Our model is perfectly suited to define maximum-entropy data-driven spatial social networks, where each block identifies vertices having similar position (e.g., residence) and age, and where the expected block-to-block adjacency matrix can be inferred from the available data. In this case, the sparse-regime approximation coincides with a phenomenological model where the probability of a link binding two individuals is directly proportional to their sociability and to the typical cohesion of their age-groups, whereas it decays as an inverse-power of their geographic distance. We support our analytical findings through simulations of a stylized urban area.

Tor is an open source software that allows accessing various kinds of resources, known as hidden services, while guaranteeing sender and receiver anonymity. Tor relies on a free, worldwide, overlay network, managed by volunteers, that works according to the principles of onion routing in which messages are encapsulated in layers of encryption, analogous to layers of an onion. The Tor Web is the set of web resources that exist on the Tor network, and Tor websites are part of the so-called dark web. Recent research works have evaluated Tor security, its evolution over time, and its thematic organization. Nevertheless, limited information is available about the structure of the graph defined by the network of Tor websites, not to be mistaken with the network of nodes that supports the onion routing. The limited number of entry points that can be used to crawl the network, makes the study of this graph far from being simple. In the present paper we analyze two graph representations of the Tor Web and the relationship between contents and structural features, considering three crawling datasets collected over a five-month time frame. Among other findings, we show that Tor consists of a tiny strongly connected component, in which link directories play a central role, and of a multitude of services that can (only) be reached from there. From this viewpoint, the graph appears inefficient. Nevertheless, if we only consider mutual connections, a more efficient subgraph emerges, that is, probably, the backbone of social interactions in Tor.

In the near future, Exascale systems will need to bridge three technology gaps to achieve high performance while remaining under tight power constraints: energy efficiency and thermal control; extreme computation efficiency via HW acceleration and new arithmetic; methods and tools for seamless integration of reconfigurable accelerators in heterogeneous HPC multi-node platforms. TEXTAROSSA addresses these gaps through a co-design approach to heterogeneous HPC solutions, supported by the integration and extension of HW and SW IPs, programming models, and tools derived from European research.

In this paper, we present TLBfind, a GPU code for simulating the hydrodynamics of droplets along with a dynamic temperature field. TLBfind hinges on a two-dimensional multi-component lattice Boltzmann (LB) model simulating a concentrated emulsion with finite-size droplets evolving in a thermal convective state, just above the transition from conduction to convection. The droplet concentration of the emulsion system is tunable and at the core of the code lies the possibility to measure a large number of physical observables characterising the flow and droplets. Furthermore, TLBfind includes a parallel implementation on GPU of the Delaunay triangulation useful for the detection of droplets' plastic rearrangements, and several types of boundary conditions, supporting simulations of channels with structured rough walls. Program summary: Program Title: TLBfind CPC Library link to program files: https://doi.org/10.17632/hbk45696nf.1 Developer's repository link: https://github.com/FrancescaPelusi/TLBfind Licensing provisions: MIT Programming language: CUDA-C Nature of problem: Hydrodynamics of concentrated emulsions with finite-size droplets in a thermal convective state. Solution method: Single relaxation time Lattice Boltzmann method to solve Navier-Stokes equations for fluids, coupled with the temperature field dynamics. The output describes the dynamics of finite-size droplets of concentrated emulsions in presence of a temperature field. The temperature field obeys the advection-diffusion equation. Additional comments including restrictions and unusual features: Plastic rearrangements of droplets are detected via the parallel implementation of the Delaunay triangulation, and boundary conditions are tunable.

Defining accurate and flexible models for real-world networks of human beings is instrumental to understand the observed properties of phenomena taking place across those networks and to support computer simulations of dynamic processes of interest for several areas of research - including computational epidemiology, which is recently high on the agenda. In this paper we present a flexible model to generate age-stratified and geo-referenced synthetic social networks on the basis of widely available aggregated demographic data and, possibly, of estimated age-based social mixing patterns. Using the Italian city of Florence as a case study, we characterize our network model under selected configurations and we show its potential as a building block for the simulation of infections' propagation. A fully operational and parametric implementation of our model is released as open-source.