Related papers: Portable GPU implementation of the WP-CCC ion-atom…
Monte Carlo (MC) neutron transport provides detailed estimates of radiological quantities within fission reactors. This involves tracking individual neutrons through a computational geometry. CPU-based MC codes use multiple polymorphic…
This paper presents the benchmarking and scaling studies of a GPU accelerated three dimensional compressible magnetohydrodynamic code. The code is developed keeping an eye to explain the large and intermediate scale magnetic field…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density functional theory, as implemented in the GPU4PySCF module of…
The present panorama of HPC architectures is extremely heterogeneous, ranging from traditional multi-core CPU processors, supporting a wide class of applications but delivering moderate computing performance, to many-core GPUs, exploiting…
High-throughput structure-based screening of drug-like molecules has become a common tool in biomedical research. Recently, acceleration with graphics processing units (GPUs) has provided a large performance boost for molecular docking…
We study the motion of charged particles constrained to arbitrary two-dimensional curved surfaces but interacting in three-dimensional space via the Coulomb potential. To speed-up the interaction calculations, we use the parallel compute…
We introduce a particle-based simulation method for granular material in interactive frame rates. We divide the simulation into two decoupled steps. In the first step, a relatively small number of particles is accurately simulated with a…
Monte Carlo simulation is the most accurate method for absorbed dose calculations in radiotherapy. Its efficiency still requires improvement for routine clinical applications, especially for online adaptive radiotherapy. In this paper, we…
Differentiable model predictive control (MPC) offers a powerful framework for combining learning and control. However, its adoption has been limited by the inherently sequential nature of traditional optimization algorithms, which are…
We present a novel parallel algorithm for cloth simulation that exploits multiple GPUs for fast computation and the handling of very high resolution meshes. To accelerate implicit integration, we describe new parallel algorithms for sparse…
A new flow solver scalable on multiple Graphics Processing Units (GPUs) for direct numerical simulation of wall-bounded incompressible flow is presented. This solver utilizes a previously reported work (J. Comp. Physics, vol. 352 (2018),…
iPIC3D is a widely used massively parallel Particle-in-Cell code for the simulation of space plasmas. However, its current implementation does not support execution on multiple GPUs. In this paper, we describe the porting of iPIC3D particle…
Using a realistic molecular catalyst system, we conduct scaling studies of ab initio molecular dynamics simulations using the CP2K code on both Intel Xeon CPU and NVIDIA V100 GPU architectures. We explore using process placement and…
Particle-in-cell methods with stochastic collision models are commonly used to simulate collisional plasma dynamics, with applications ranging from hypersonic flight to semiconductor manufacturing. Code verification of such methods is…
Monte Carlo (MC) simulations play a pivotal role in diverse scientific and engineering domains, with applications ranging from nuclear physics to materials science. Harnessing the computational power of high-performance computing (HPC)…
In this paper we describe a single-node, double precision Field Programmable Gate Array (FPGA) implementation of the Conjugate Gradient algorithm in the context of Lattice Quantum Chromodynamics. As a benchmark of our proposal we invert…
Particle tracking simulations with space charge effects are very important for high-intensity proton rings. Since they include not only Hamilton mechanics of a single particle but constructing charge densities and solving Poisson equations…
The problem of counting collisions or interactions is common in areas as computer graphics and scientific simulations. Since it is a major bottleneck in applications of these areas, a lot of research has been carried out on such subject,…
To assess how future progress in gravitational microlensing computation at high optical depth will rely on both hardware and software solutions, we compare a direct inverse ray-shooting code implemented on a graphics processing unit (GPU)…