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At high Reynolds numbers, the use of explicit in time compressible flow simulations with spectral/$hp$ element discretization can become significantly limited by time step. To alleviate this limitation we extend the capability of the…
DL_POLY Quantum 2.1 is introduced here as a highly modular, sustainable, and scalable general-purpose molecular dynamics (MD) simulation software for large-scale long-time MD simulations of condensed phase and interfacial systems with the…
GPUs have climbed up to the top of supercomputer systems making life harder to many legacy scientific codes. Nowadays, many recipes are being used in such code's portability, without any clarity of which is the best option. We present a…
Computational biology has increasingly turned to agent-based modeling to explore complex biological systems. Biological diffusion (diffusion, decay, secretion, and uptake) is a key driver of biological tissues. GPU computing can vastly…
We develop a semi-implicit algorithm for time-accurate simulation of the compressible Navier-Stokes equations, with special reference to wall-bounded flows. The method is based on linearization of the partial convective fluxes associated…
Computational fluid dynamics (CFD) is a branch of fluid mechanics that uses numerical methods to solve fluid flows. The finite volume method (FVM) is an important one. In FVM, space is discretized to many grid cells. When the number of grid…
This paper introduces ChemGen, a software package that uses code generation to integrate multispecies thermodynamics and chemical kinetics into C+-based computational physics codes. ChemGen aims to make chemical kinetics more accessible in…
Despite decades of advancements, the simulation of fluids remains one of the most challenging areas of in scientific computing. Supported by the necessity of gradient information in deep learning, differentiable simulators have emerged as…
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…
The kinetic analyses of many-particle soft matter often employ many simulation studies of various physical phenomena which supplement the experimental limitations or compliment the theoretical findings of the study. Such simulations are…
The increasing use of heterogeneous embedded systems with multi-core CPUs and Graphics Processing Units (GPUs) presents important challenges in effectively exploiting pipeline, task and data-level parallelism to meet throughput requirements…
In this paper we present a massively parallel open source solver for Richards equation, named the RichardsFOAM solver. This solver has been developed in the framework of the open source generalist computational fluid dynamics tool box…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
GPUs are the heart of the latest generations of supercomputers. We efficiently accelerate a compressible multiphase flow solver via OpenACC on NVIDIA and AMD Instinct GPUs. Optimization is accomplished by specifying the directive clauses…
Understanding shock-solid interactions remains a central challenge in compressiblefluiddynamics. WepresentJAX-Shock: afully-differentiable,GPU-accelerated, high-order shock-capturing solver for efficient simulation of the compressible…
Robust and efficient solvers for coupled-adjoint linear systems are crucial to successful aerostructural optimization. Monolithic and partitioned strategies can be applied. The monolithic approach is expected to offer better robustness and…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
The analysis of the Reynolds Stress Transport Equation (RSTE) provides fundamental physical insights that are essential for the development and validation of advanced turbulence models. However, a comprehensive and validated tool for…
The current work presents a novel COllaborative Open-source Lattice Boltzmann Method framework, so-called CooLBM. The computational framework is developed for the simulation of single and multi-component multi-phase problems, along with a…
We show feasibility and benefits of porting an adaptive multi-scale kinetic-fluid code to CPU-GPU systems. Challenges are due to the irregular data access for adaptive Cartesian mesh, vast difference of computational cost between kinetic…