This course gives advanced practical tips on how to run GROMACS MD simulations efficiently on modern hardware including both CPUs and GPUs. In addition to speeding up MD simulations, also workflow automation, advanced sampling techniques, and future developments are discussed. The course consists of lectures and hands-on exercises. GROMACS will be used in the exercise sessions.
Julia is a modern high-level programming language which is both fast (on par with traditional HPC languages like Fortran and C) and relatively easy to write like Python or Matlab. It thus solves the “two language problem”, i.e. when prototype code in a high-level language needs to be combined with or rewritten in a lower-level language to improve performance. Although Julia is a general purpose language, many of its features are particularly useful for numerical scientific computation, and a wide range of both domain-specific and general libraries are available for statistics, machine learning and numerical modeling. The language supports parallelisation for both shared-memory and distributed HPC architectures, and native Julia libraries are available for running on GPUs from different vendors.
The use of Deep Learning has seen a sharp increase of popularity and applicability over the last decade. While Deep Learning can be a useful tool for researchers from a wide range of domains, taking the first steps in the world of Deep Learning can be somewhat intimidating. This introduction aims to cover the basics of Deep Learning in a practical and hands-on manner, so that upon completion, you will be able to train your first neural network and understand what next steps to take to improve the model.
Quantum molecular modeling of complex molecular systems is an indispensable and integrated component in advanced material design, as such simulations provide a microscopic insight into the underlying physical processes. ENCCS and PDC will offer training on using the VeloxChem program package. We will highlight its efficient use on modern HPC architectures, such as the Dardel system at PDC and the pre-exascale supercomputer LUMI, 50% of which is available to academic users of the consortium states, including Sweden and Denmark.
In recent years, Graph Neural Networks (GNNs) and Transformers have led to numerous breakthrough achievements in a variety of fields such as Natural Language Processing (NLP), chemistry, and physics. By doing away with the need for fixed-size inputs, these architectures significantly extend the scope of problems in which deep learning can be applied.
In this course, you will become familiar with tools and best practices for version control and reproducibility in modern research software development. The main focus is on using Git for efficiently writing and maintaining research software.
SYCL is a C++ abstraction layer for programming heterogeneous hardware with a single-source approach. SYCL is high-level, cross-platform, and extends standard ISO C++17. You will learn to:
In this workshop, we overview the basics of Docker and Singularity. (Working knowledge of Singularity as given in the workshop (https://www.uppmax.uu.se/support/courses-and-workshops/singularity-workshop-announcement) is desirable.) Distributed training using TensorFlow and Horovod frameworks on a supercomputer will be covered. Moreover, it will be shown how to use Singularity containers in conjunction with TensorFlow and Horovod to upscale an AI app.
This online workshop is meant to give an overview of working with research data in Python using general libraries for storing, processing, analysing and sharing data. The focus is on improving performance. After covering tools for performant processing (netcdf, numpy, pandas, scipy) on single workstations the focus shifts to parallel, distributed and GPU computing (snakemake, numba, dask, multiprocessing, mpi4py).
ENCCS is now joining forces with NordiQuEst to deliver a two-day training workshop covering the fundamentals of quantum computing (QC), including introduction to key concepts: quantum states, qubits, quantum algorithms, QC programming in high-level languages for use cases in optimisation, finance and quantum chemistry followed by testing quantum programs to esure their correctness, overview of the main QC hardware approaches
Integration of QC with classical computing: hybrid classical/quantum algorithms and HPC-QC systems.
We are pleased to announce the 10th edition of the OpenMolcas developers' workshop, bringing together the community of developers, users, and anyone else interested in the project. This year the workshop is hosted by the Quantum Chemistry Group at Uppsala University and we are very excited to announce that ENCCS teams up with TREX for the organization, but most importantly will contribute to the scientific part as well!
This workshop targets programmers in both academia and industry who already have experience with basic MPI and are ready to take the next step to more advanced usage. Topics which will be covered include communicators, groups, derived data types, one-sided communication, non-blocking collectives and hybrid MPI+threading approaches. Lectures will be interleaved with hands-on exercises. All […]
CMake is a language-agnostic, cross-platform build tool and is nowadays the de facto standard, with large projects using it to reliably build, test, and deploy their codebases.
In this course, you will become familiar with tools and best practices for scientific software development. This course will not teach a programming language, but we teach the tools you need to do programming well and avoid common inefficiency traps
Overview We invite you to take part in a scientific workshop “HPC for research and development” taking place from October 4 to October 6 at “Avalon hotel Riga” (Address: 13th January street 19, Riga, Latvia). Each day will be dedicated to a specific topic – achievements and prospects, best practices in Europe on training and […]
ENCCS is organizing the Swedish HPC Industry Day 2022, 10-11 October. This event will provide a comprehensive introduction to HPC targeted toward a broad audience, for example:
AIDA invites our technical community to an AIDA-day on Zoom where we will deep dive into hot topics in AI training. Our keynote speaker, Veronika Cheplygina, IT University Copenhagen DK, is invited to present her recent paper on methodological failures in ML for medical imaging and to discuss her interesting work on tackling limited access to labelled data. […]
Julia is a modern high-level programming language which is both fast (on par with traditional HPC languages like Fortran and C) and relatively easy to write like Python or Matlab.
This workshop will give a broad overview of important fundamental concepts for molecular and materials modelling on HPC, with a focus on three of the most modern codes for electronic structure calculations (QUANTUM ESPRESSO, Yambo and BigDFT). Theory sections will be interleaved with practical demonstrations and hands-on exercises where participants will put their new knowledge to the test on the Vega EuroHPC JU supercomputer.
The workshop will be streamed via Twitch so that anyone may follow along without registration. However, ENCCS is hosting a Zoom room with expert helpers who will organise breakout rooms and provide hands-on assistance during exercise sessions.
This project has received funding from the European High-Performance Computing Joint Undertaking (JU) under grant agreement No 951732. The JU receives support from the European Union’s Horizon 2020 research and innovation programme and its associated countries .
