Related papers: Implementation of McMurchie-Davidson algorithm for…
The rapid adaptation of data driven AI models, such as deep learning inference, training, Vision Transformers (ViTs), and other HPC applications, drives a strong need for runtime precision configurable different non linear activation…
Data compression is a critical technology for large-scale plasma simulations. Storing complete particle information requires Terabyte-scale data storage, and analysis requires ad-hoc scalable post-processing tools. We propose a…
We develop an algorithm suitable for parallel molecular dynamics simulations in $d$ spatial dimensions and describe its implementation in C++. All routines work in arbitrary $d$; the maximum simulated $d$ is limited only by available…
The M series of chips produced by Apple have proven a capable and power-efficient alternative to mainstream Intel and AMD x86 processors for everyday tasks. Additionally, the unified design integrating the central processing and graphics…
We introduce a novel meshless simulation method for the McKean-Vlasov Stochastic Differential Equation (MV-SDE) utilizing deep learning, applicable to both self-interaction and interaction scenarios. Traditionally, numerical methods for…
In this paper we implemented the algorithm we developed in [1] called 3DPIFCM in a parallel environment by using CUDA on a GPU. In our previous work we introduced 3DPIFCM which performs segmentation of images in noisy conditions and uses…
Dataset deduplication is widely recognized as a crucial preprocessing step that enhances data quality and improves the performance of large language models. A commonly used method for this process is the MinHash Locality-Sensitive Hashing…
We present a software implementation integrating the time-integration library Odeint from Boost with the OpenFPM framework for scalable scientific computing. This enables compact and scalable codes for multi-stage, multi-step, and adaptive…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
This paper explores practical aspects of using a high-level functional language for GPU-based arithmetic on ``midsize'' integers. By this we mean integers of up to about a quarter million bits, which is sufficient for most practical…
Many computer vision and human-computer interaction applications developed in recent years need evaluating complex and continuous mathematical functions as an essential step toward proper operation. However, rigorous evaluation of this kind…
Magnetohydrodynamic (MHD) simulations based on the ideal MHD equations have become a powerful tool for modeling phenomena in a wide range of applications including laboratory, astrophysical, and space plasmas. In general, high-resolution…
This report discusses the implementation of two parallel algorithms on a distributed memory system for studying vortex dynamics in type-II superconductors. These algorithms are the same as that implemented for classical molecular dynamics…
We present the Tucker tensor DFT (TTDFT) code which uses a tensor-structured algorithm with graphic processing unit (GPU) acceleration for conducting ground-state DFT calculations on large-scale systems. The Tucker tensor DFT algorithm uses…
SIMD (Single Instruction Multiple Data) instructions and their compiler intrinsics are widely supported by modern processors to accelerate performance-critical tasks. SIMD intrinsic programming, a trade-off between coding productivity and…
It is demonstrated how the non-proprietary OpenACC standard of compiler directives may be used to compactly and efficiently accelerate the rate-determining steps of two of the most routinely applied many-body methods of electronic structure…
We describe an implementation of compressible inviscid fluid solvers with block-structured adaptive mesh refinement on Graphics Processing Units using NVIDIA's CUDA. We show that a class of high resolution shock capturing schemes can be…
This paper introduces a parallel implementation in CUDA/C++ of the Gaussian process with a decomposed kernel. This recent formulation, introduced by Joukov and Kuli\'c (2022), is characterized by an approximated -- but much smaller --…
Calculating interactions or correlations between pairs of particles is typically the most time-consuming task in particle simulation or correlation analysis. Straightforward implementations using a double loop over particle pairs have…