Interactive 3D simulation for fluid–structure interactions using dual coupled GPUs

The scope of this work involves the integration of high-speed parallel computation with interactive, 3D visualization of the lattice-Boltzmann-based immersed boundary method for fluid–structure interaction. An NVIDIA Tesla K40c is used for the computations, while an NVIDIA Quadro K5000 is used for 3D vector field visualization. The simulation can be paused at any time step so that the vector field can be explored. The density and placement of streamlines and glyphs are adjustable by the user, while panning and zooming is controlled by the mouse. The simulation can then be resumed. Unlike most scientific applications in computational fluid dynamics where visualization is performed after the computations, our software allows for real-time visualizations of the flow fields while the computations take place. To the best of our knowledge, such a tool on GPUs for FSI does not exist. Our software can facilitate debugging, enable observation of detailed local fields of flow and deformation while computing, and expedite identification of ‘correct’ parameter combinations in parametric studies for new phenomenon. Therefore, our software is expected to shorten the ‘time to solution’ process and expedite the scientific discoveries via scientific computing

Rapid sampling of stochastic displacements in Brownian dynamics simulations

We present a new method for sampling stochastic displacements in Brownian Dynamics (BD) simulations of colloidal scale particles. The method relies on a new formulation for Ewald summation of the Rotne-Prager-Yamakawa (RPY) tensor, which guarantees that the real-space and wave-space contributions to the tensor are independently symmetric and positive-definite for all possible particle configurations. Brownian displacements are drawn from a superposition of two independent samples: a wave-space (far-field or long-ranged) contribution, computed using techniques from fluctuating hydrodynamics and non-uniform fast Fourier transforms; and a real-space (near-field or short-ranged) correction, computed using a Krylov subspace method. The combined computational complexity of drawing these two independent samples scales linearly with the number of particles. The proposed method circumvents the super-linear scaling exhibited by all known iterative sampling methods applied directly to the RPY tensor that results from the power law growth of the condition number of tensor with the number of particles. For geometrically dense microstructures (fractal dimension equal three), the performance is independent of volume fraction, while for tenuous microstructures (fractal dimension less than three), such as gels and polymer solutions, the performance improves with decreasing volume fraction. This is in stark contrast with other related linear-scaling methods such as the force coupling method and the fluctuating immersed boundary method, for which performance degrades with decreasing volume fraction. Calculations for hard sphere dispersions and colloidal gels are illustrated and used to explore the role of microstructure on performance of the algorithm. In practice, the logarithmic part of the predicted scaling is not observed and the algorithm scales linearly for up to 4×106 particles, obtaining speed ups o f over an order of magnitude over existing iterative methods, and making the cost of computing Brownian displacements comparable to the cost of computing deterministic displacements in BD simulations. A high-performance implementation employing non-uniform fast Fourier transforms implemented on graphics processing units and integrated with the software package HOOMD-blue is used for benchmarking.MITEI-Shell ProgamNational Science Foundation (U.S.) (Career Award No. CBET-1554398

Interstitial-Scale Modeling of Packed-Bed Reactors

Packed-beds are common to adsorption scrubbers, packed bed reactors, and trickle-bed reactors widely used across the petroleum, petrochemical, and chemical industries. The micro structure of these packed beds is generally very complex and has tremendous influence on heat, mass, and momentum transport phenomena on the micro and macro length scales within the bed. On a reactor scale, bed geometry strongly influences overall pressure drop, residence time distribution, and conversion of species through domain-fluid interactions. On the interstitial scale, particle boundary layer formation, fluid to particle mass transfer, and local mixing are controlled by turbulence and dissipation existing around packed particles. In the present research, a CFD model is developed using OpenFOAM: www.openfoam.org) to directly resolve momentum and scalar transport in both laminar and turbulent flow-fields, where the interstitial velocity field is resolved using the Navier-Stokes equations: i.e. no pseudo-continuum based assumptions. A discussion detailing the process of generating the complex domain using a Monte-Carlo packing algorithm is provided, along with relevant details required to generate an arbitrary polyhedral mesh describing the packed-bed. Lastly, an algorithm coupling OpenFOAM with a linear system solver using the graphics processing unit: GPU) computing paradigm was developed and will be discussed in detail

GPU-accelerated algorithms for many-particle continuous-time quantum walks

Many-particle continuous-time quantum walks (CTQWs) represent a resource for several tasks in quantum technology, including quantum search algorithms and universal quantum computation. In order to design and implement CTQWs in a realistic scenario, one needs effective simulation tools for Hamiltonians that take into account static noise and fluctuations in the lattice, i.e. Hamiltonians containing stochastic terms. To this aim, we suggest a parallel algorithm based on the Taylor series expansion of the evolution operator, and compare its performances with those of algorithms based on the exact diagonalization of the Hamiltonian or a 4th order Runge–Kutta integration. We prove that both Taylor-series expansion and Runge–Kutta algorithms are reliable and have a low computational cost, the Taylor-series expansion showing the additional advantage of a memory allocation not depending on the precision of calculation. Both algorithms are also highly parallelizable within the SIMT paradigm, and are thus suitable for GPGPU computing. In turn, we have benchmarked 4 NVIDIA GPUs and 3 quad-core Intel CPUs for a 2-particle system over lattices of increasing dimension, showing that the speedup provided by GPU computing, with respect to the OPENMP parallelization, lies in the range between 8x and (more than) 20x, depending on the frequency of post-processing. GPU-accelerated codes thus allow one to overcome concerns about the execution time, and make it possible simulations with many interacting particles on large lattices, with the only limit of the memory available on the device. Program summary Program Title: cuQuWa Licensing provisions: GNU General Public License, version 3 Program Files doi: http://dx.doi.org/10.17632/vjpnjgycdj.1 Programming language: CUDA C Nature of problem: Evolution of many-particle continuous-time quantum-walks on a multidimensional grid in a noisy environment. The submitted code is specialized for the simulation of 2-particle quantum-walks with periodic boundary conditions. Solution method: Taylor-series expansion of the evolution operator. The density-matrix is calculated by averaging multiple independent realizations of the system. External routines: cuBLAS, cuRAND Unusual features: Simulations are run exclusively on the graphic processing unit within the CUDA environment. An undocumented misbehavior in the random-number generation routine (cuRAND package) can corrupt the simulation of large systems, though no problems are reported for small and medium-size systems. Compiling the code with the -arch=sm_30 flag for compute capability 3.5 and above fixes this issue

GPU-accelerated algorithms for many-particle continuous-time quantum walks

Many-particle continuous-time quantum walks (CTQWs) represent a resource for several tasks in quantum technology, including quantum search algorithms and universal quantum computation. In order to design and implement CTQWs in a realistic scenario, one needs effective simulation tools for Hamiltonians that take into account static noise and fluctuations in the lattice, i.e.\ua0Hamiltonians containing stochastic terms. To this aim, we suggest a parallel algorithm based on the Taylor series expansion of the evolution operator, and compare its performances with those of algorithms based on the exact diagonalization of the Hamiltonian or a 4th order Runge\u2013Kutta integration. We prove that both Taylor-series expansion and Runge\u2013Kutta algorithms are reliable and have a low computational cost, the Taylor-series expansion showing the additional advantage of a memory allocation not depending on the precision of calculation. Both algorithms are also highly parallelizable within the SIMT paradigm, and are thus suitable for GPGPU computing. In turn, we have benchmarked 4 NVIDIA GPUs and 3 quad-core Intel CPUs for a 2-particle system over lattices of increasing dimension, showing that the speedup provided by GPU computing, with respect to the OPENMP parallelization, lies in the range between 8x and (more than) 20x, depending on the frequency of post-processing. GPU-accelerated codes thus allow one to overcome concerns about the execution time, and make it possible simulations with many interacting particles on large lattices, with the only limit of the memory available on the device. Program summary Program Title: cuQuWa Licensing provisions: GNU General Public License, version 3 Program Files doi: http://dx.doi.org/10.17632/vjpnjgycdj.1 Programming language: CUDA C Nature of problem: Evolution of many-particle continuous-time quantum-walks on a multidimensional grid in a noisy environment. The submitted code is specialized for the simulation of 2-particle quantum-walks with periodic boundary conditions. Solution method: Taylor-series expansion of the evolution operator. The density-matrix is calculated by averaging multiple independent realizations of the system. External routines: cuBLAS, cuRAND Unusual features: Simulations are run exclusively on the graphic processing unit within the CUDA environment. An undocumented misbehavior in the random-number generation routine (cuRAND package) can corrupt the simulation of large systems, though no problems are reported for small and medium-size systems. Compiling the code with the -arch=sm_30 flag for compute capability 3.5 and above fixes this issue