Related papers: Parallel implementation of three-dimensional molec…
Optimizing iPIC3D, an implicit Particle-in-Cell (PIC) code, for large-scale 3D plasma simulations is crucial for space and astrophysical applications. This work focuses on characterizing iPIC3D's communication efficiency through strategic…
We consider a cascade model of $N$ different processors performing a distributed parallel simulation. The main goal of the study is to show that the long-time dynamics of the system has a cluster behavior. To attack this problem we combine…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
For computational fluid dynamics (CFD) applications with a large number of grid points/cells, parallel computing is a common efficient strategy to reduce the computational time. How to achieve the best performance in the modern…
This paper is devoted to computational algorithms designed to describe the classical Ising magnet in some specific cases when an additional macroscopic restriction in form of constant charge density exists in the system. We developed and…
We study the thermodynamic properties of the three-dimensional Blume-Capel model on the simple cubic lattice by means of computer simulations. In particular, we implement a parallelized variant of the multicanonical approach and perform…
The parallel linear equations solver capable of effectively using 1000+ processors becomes the bottleneck of large-scale implicit engineering simulations. In this paper, we present a new hierarchical parallel master-slave-structural…
Metastability is a common obstacle to performing long molecular dynamics simulations. Many numerical methods have been proposed to overcome it. One method is parallel replica dynamics, which relies on the rapid convergence of the underlying…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
We present an algorithm that exploits quantum parallelism to simulate randomness in a quantum system. In our scheme, all possible realizations of the random parameters are encoded quantum mechanically in a superposition state of an…
We present a new solver for massively parallel simulations of fully three-dimensional multiphase flows. The solver runs on a variety of computer architectures from laptops to supercomputers and on 65536 threads or more (limited only by the…
We present results from parallelizing the unpacking and clustering steps of the raw data from the silicon strip modules for reconstruction of charged particle tracks. Throughput is further improved by concurrently processing multiple events…
We study two operational schemes for a coherent Ising machine based on an injection-locked laser network. These schemes gradually increase the pumping rate or the mutual coupling among the slave lasers. We numerically simulate the two…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
We present a scalable dissipative particle dynamics simulation code, fully implemented on the Graphics Processing Units (GPUs) using a hybrid CUDA/MPI programming model, which achieves 10-30 times speedup on a single GPU over 16 CPU cores…
As compute power increases with time, more involved and larger simulations become possible. However, it gets increasingly difficult to efficiently use the provided computational resources. Especially in particle-based simulations with a…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
Parallel multiphysics simulations often suffer from load imbalances originating from the applied coupling of algorithms with spatially and temporally varying workloads. It is thus desirable to minimize these imbalances to reduce the time to…
The impulsive limit (the "sudden approximation") has been widely employed to describe the interaction between molecules and short, far-off-resonant laser pulses. This approximation assumes that the timescale of the laser--molecule…
Machine Learning approaches like clustering methods deal with massive datasets that present an increasing challenge. We devise parallel algorithms to compute the Multi-Slice Clustering (MSC) for 3rd-order tensors. The MSC method is based on…