Enhanced Sampling for MD simulations
1
Introduction to GPU/Parallel Programming using OpenACC
0
Introduction to the basics of OpenACC.
MATLAB with other Programming Languages
0
MATLAB is a really useful tool for data analysis among other computational work. This tutorial takes you through using MATLAB with other programming languages including C, C++, Fortran, Java, and Python.
Benchmarking with a cross-platform open-source flow solver, PyFR
0
What is PyFR and how does it solve fluid flow problems?
PyFR is an open-source Computational Fluid Dynamics (CFD) solver that is based on Python and employs the high-order Flux Reconstruction technique. It effectively solves fluid flow problems by utilizing streaming architectures, making it suitable for complex fluid dynamics simulations.
How does PyFR achieve scalability on clusters with CPUs and GPUs?
PyFR achieves scalability by leveraging distributed memory parallelism through the Message Passing Interface (MPI). It implements persistent, non-blocking MPI requests using point-to-point (P2P) communication and organizes kernel calls to enable local computations while exchanging ghost states. This design approach allows PyFR to efficiently operate on clusters with heterogeneous architectures, combining CPUs and GPUs.
Why is PyFR valuable for benchmarking clusters?
PyFR's exceptional performance has been recognized by its selection as a finalist in the ACM Gordon Bell Prize for High-Performance Computing. It demonstrates strong-scaling capabilities by effectively utilizing low-latency inter-GPU communication and achieving strong-scaling on unstructured grids. PyFR has been successfully benchmarked with up to 18,000 NVIDIA K20X GPUs on Titan, showcasing its efficiency in handling large-scale simulations.
Introduction to MP
0
Open Multi-Processing, is an API designed to simplify the integration of parallelism in software development, particularly for applications running on multi-core processors and shared-memory systems. It is an important resource as it goes over what openMP and ways to work with it. It is especially important because it provides a straightforward way to express parallelism in code through pragma directives, making it easier to create parallel regions, parallelize loops, and define critical sections. The key benefit of OpenMP lies in its ease of use, automatic thread management, and portability across various compilers and platforms. For app development, especially in the context of mobile or desktop applications, OpenMP can enhance performance by leveraging the capabilities of modern multi-core processors. By parallelizing computationally intensive tasks, such as image processing, data analysis, or simulations, apps can run faster and more efficiently, providing a smoother user experience and taking full advantage of the available hardware resources. OpenMP's scalability allows apps to adapt to different hardware configurations, making it a valuable tool for developers aiming to optimize their software for a range of devices and platforms.