Related papers: Breaking the Exascale Barrier for the Electronic S…
This paper addresses emulation algorithms for matrix multiplication. General Matrix-Matrix Multiplication (GEMM), a fundamental operation in the Basic Linear Algebra Subprograms (BLAS), is typically optimized for specific hardware…
Efficient implementations of the classical molecular dynamics (MD) method for Lennard-Jones particle systems are considered. Not only general algorithms but also techniques that are efficient for some specific CPU architectures are also…
Point-based 3D point cloud models employ computation and memory intensive mapping functions alongside NN layers for classification/segmentation, and are executed on server-grade GPUs. The sparse, and unstructured nature of 3D point cloud…
With the advent of the Exascale capability allowing supercomputers to perform at least $10^{18}$ IEEE 754 Double Precision (64 bits) operations per second, many concerns have been raised regarding the energy consumption of high-performance…
Physics-based simulation has been actively employed in generating offline visual effects in the film and animation industry. However, the computations required for high-quality scenarios are generally immense, deterring its adoption in…
As fusion energy devices advance, plasma simulations are crucial for reactor design. Our work extends BIT1 hybrid parallelization by integrating MPI with OpenMP and OpenACC, focusing on asynchronous multi-GPU programming. Results show…
Gaussian processes (GPs) are flexible non-parametric models, with a capacity that grows with the available data. However, computational constraints with standard inference procedures have limited exact GPs to problems with fewer than about…
Amorphous silicon (a-Si) is a widely studied non-crystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained by harnessing the power of…
Molecular dynamics (MD)-based path sampling algorithms are a very important class of methods used to study the energetics and kinetics of rare (bio)molecular events. They sample the highly informative but highly unlikely reactive…
A simple and efficient algorithm of the molecular-dynamics simulation of the hard disk system based on the Event-Driven method is developed. From the analysis of algorithm, the complexity is O(log N) per 1 event, and the constant…
The numerical solution of the Kadanoff-Baym nonlinear integro-differential equations, which yields the non-equilibrium Green's functions (NEGFs) of quantum many-body systems, poses significant computational challenges due to its high…
A finite-difference Micromagnetic simulation code written in MATLAB is presented with Graphics Processing Unit (GPU) acceleration. The high performance of Graphics Processing Unit (GPU) is demonstrated compared to a typical Central…
We present a novel algorithm which can overcome the drawbacks of the conventional linear scaling method with minimal computational overhead. This is achieved by introducing additional constraints, thus eliminating the redundancy of the…
Constraining the Epoch of Reionization (EoR) with physically motivated simulations is hampered by the high cost of conventional parameter inference. We present an efficient emulator-based framework that dramatically reduces this bottleneck…
Neuromorphic computing describes the use of VLSI systems to mimic neuro-biological architectures and is also looked at as a promising alternative to the traditional von Neumann architecture. Any new computing architecture would need a…
On modern architectures, the performance of 32-bit operations is often at least twice as fast as the performance of 64-bit operations. By using a combination of 32-bit and 64-bit floating point arithmetic, the performance of many dense and…
SpiNNaker is an ARM-based processor platform optimized for the simulation of spiking neural networks. This brief describes the roadmap in going from the current SPINNaker1 system, a 1 Million core machine in 130nm CMOS, to SpiNNaker2, a 10…
Mesoscopic simulations of hydrocarbon flow in source shales are challenging, in part due to the heterogeneous shale pores with sizes ranging from a few nanometers to a few micrometers. Additionally, the sub-continuum fluid-fluid and…
Characterizing conformational transitions in physical systems remains a fundamental challenge, as traditional sampling methods struggle with the high-dimensional nature of molecular systems and high-energy barriers between stable states.…
Coarse-graining is a powerful tool for extending the reach of dynamic models of proteins and other biological macromolecules. Topological coarse-graining, in which biomolecules or sets thereof are represented via graph structures, is a…