Introduction to Biomolecular modelling and Molecular dynamics in HPC
(Classical and Quantum)
4 – 5 February 2019
Purpose of the course
The purpose of this course is to present to existing and potential users of Molecular Dynamics packages the method, the necessary steps for a successful simulation, common practices, common mistakes. The steps for a complete simulation workflow i.e. system setup up to final properties evaluation will be presented using popular software packages.
The purpose of this course is to present to existing and potential users of PRACE HPC systems an introduction on how to efficiently use these systems,their typical tools, software environment, compilers, libraries, MPI/OpenMP, batch system, etc.
The trainees will learn what the HPC systems offer, how they work and how to apply for access to these infrastructures – both PRACE Tier-1 and Tier-0.
PRACE Training Course: 20-22 Nov. 2018 «Introduction to Parallel Programming»
GPU programming using CUDA
22 – 23 May 2018
The focus is to understand the basics of accelerator programming with the CUDA parallel computing platform model.
CUDA is a parallel computing platform and application programming interface (API) model created by NVIDIA. It allows software developers to use a CUDA-enabled graphics processing unit (GPU) for general purpose processing – an approach known as GPGPU. The CUDA platform is a software layer that gives direct access to the GPU’s virtual instruction set and parallel computational elements, for the execution of compute kernels.
The course also contains performance and best practice considerations, e.g., gpu libraries, performance optimizations, tools for debugging and profiling.
After the course the participants should have the basic skills needed for utilizing CUDA and OpenACC in new, or existing (own code) programs.