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Jesús Alastruey-Benedé

Publications and source records attributed to Jesús Alastruey-Benedé.

2 recordsLinked to original sources

Squire: A General-Purpose Accelerator to Exploit Fine-Grain Parallelism on Dependency-Bound Kernels

Multiple HPC applications are often bottlenecked by compute-intensive kernels implementing complex dependency patterns (data-dependency bound). Traditional general-purpose accelerators struggle to effectively exploit fine-grain parallelism due to limitations in implementing convoluted data-dependency patterns (like SIMD) and overheads due to synchronization and data transfers (like GPGPUs). In contrast, custom FPGA and ASIC designs offer improved performance and energy efficiency at a high cost in hardware design and programming complexity and often lack the flexibility to process different workloads. We propose Squire, a general-purpose accelerator designed to exploit fine-grain parallelism effectively on dependency-bound kernels. Each Squire accelerator has a set of general-purpose low-power in-order cores that can rapidly communicate among themselves and directly access data from the L2 cache. Our proposal integrates one Squire accelerator per core in a typical multicore system, allowing the acceleration of dependency-bound kernels within parallel tasks with minimal software changes. As a case study, we evaluate Squire's effectiveness by accelerating five kernels that implement complex dependency patterns. We use three of these kernels to build an end-to-end read-mapping tool that will be used to evaluate Squire. Squire obtains speedups up to 7.64$\times$ in dynamic programming kernels. Overall, Squire provides an acceleration for an end-to-end application of 3.66$\times$. In addition, Squire reduces energy consumption by up to 56% with a minimal area overhead of 10.5% compared to a Neoverse-N1 baseline.

cs.AR↗

ILVES: Accurate and efficient bond length and angle constraints in molecular dynamics

All-atom, force field-based molecular dynamics simulations are essential tools in computational chemistry, enabling the prediction and analysis of biomolecular systems with atomic-level resolution. However, as system sizes and simulation timescales increase, so does the associated computational cost. To extend simulated time using the same resources, a common strategy is to constrain the fastest degrees of freedom, such as bond lengths, allowing for larger integration time steps without compromising accuracy. The de facto state-of-the-art algorithms for this purpose (SHAKE, LINCS, and P-LINCS) are integrated into most molecular dynamics packages and widely adopted across the field. Despite their impact, these methods exhibit limitations: all converge slowly when high numerical accuracy is required, and the LINCS and P-LINCS algorithms cannot handle general angular constraints, limiting further increases in time step. In this article, we introduce ILVES, a family of parallel algorithms that converge so rapidly that it is now practical to solve bond length and associated angular constraint equations as accurately as the hardware will allow. We have integrated ILVES into Gromacs and our analysis demonstrates that it is superior to the state-of-the-art when constraining bond lengths. Due to its better convergence properties, we also show that if the time step is increased up to 3.5 fs by enforcing angular constraints, ILVES enables a 1.65x increase in simulated time using the same computational resources and wall-clock time, an outcome unattainable with current methods. This advance can significantly reduce the computational cost of most all-atom molecular dynamics simulations while improving their accuracy and extending access to larger systems and longer timescales.

physics.chem-ph↗