Conveners
HPC Applications: 1
- Chair: Prof Lyudmila Moskaleva (University of the Free State)
HPC Applications: 2
- Chair: Prof Ozlem Tastan Bishop (Rhodes University)
HPC Applications: 3
- Chair: Prof Regina Maphanga (CSIR)
HPC Applications: 4
- Chair: Dr Njabulo Gumede (Walter Sisulu Unibversity)
HPC Applications: Users BoF
- Chair: Dr Werner Janse Van Rensburg (CHPC)
HPC Applications
- Chair: Dr Ndanduleni Lethole (University of Fort Hare)
HPC Applications
- Chair: Ms Nomcebo Motsa (Sustainable Energy and Environment Research Group (SEERG), Department of Chemical Engineering, Faculty of Engineering, Built Environment and Information Technology, University of Pretoria, Hatfield 0028, Pretoria, South Africa.)
HPC Applications: Women in HPC BoF
- Chair: Prof Khomotso Maenetja (Materials Modelling Centre)
Increased greenhouse gas emissions continue to warm the planet, fuelling climate extremes such as heatwaves, floods, and droughts. These events devastate socio-economic activities globally, but their impacts are even more severe in Africa, where people are more vulnerable. International negotiations on reducing greenhouse gas emissions are slow, while emissions themselves continue to rise....
One major health challenge in the Continent is the underrepresentation of African populations in the various aspects of drug development. Firstly, drug development is a long and expensive process. Hence, the focus of drug companies is often towards more profitable markets, leaving the specific needs of Africa populations out of their scope. This results in limited development of treatments for...
Our research group utilizes High-Performance Computing (HPC) infrastructure to implement software programs facilitating calculations including, but not limited to, molecular docking, Quantum Mechanics/Molecular Mechanics (QM/MM), Molecular Dynamics Simulations (MDS), Molecular Mechanics Generalized Born Solvent Accessible Surface Area (MM-GB/SA), Quantitative Structure-Activity Relationships...
Computational Material Science is a well established field in South Africa. A great many presentations during the annual conference of the South African Institute of Physics are dedicated to materials simulations with Density Functional Theory. There are however few contributions which go beyond the application of existing codes and algorithms.
This can be attributed in part to the perceived...
The South African Weather Service (SAWS) operates under the SAWS Act (Act No. 8 of 2001), which mandates it to provide essential weather forecasts and warnings to safeguard lives and property. To meet this mandate, SAWS runs numerical weather prediction (NWP) models on its high-performance computing (HPC) system to simulate atmospheric processes.
The current NWP configurations generate...
Quantum chemical methods, in particular, those based on density functional theory (DFT), can be successfully used to achieve a mechanistic understanding of reactivity at the microscopic level, which is required to optimise functional materials (such as catalysts, electrocatalysts, semiconductors, optoelectronic materials) with respect to their target properties.
The presentation will...
Major discoveries in molecular biology, along with advances in bioinformatics technologies, have resulted in an exponential increase in the biological data supplied by the scientific community over the past few decades. Genomics, transcriptomics, proteomics, and metabolomics are four of the techniques that have impacted studies in plant-biotic/abiotic stress. When used singly, each of these...
Experiments rely on models and theory to study the properties of physical systems. Consequently, computer experiments or simulations complement experiments and have enabled theoretical studies of properties of physical systems through the implementation of models and theory. Interatomic potentials have been successfully applied to computational studies involving up to millions of atoms....
The turbomachinery research group at Stellenbosch University consists of five to seven postgraduate (master's and PhD) students that are all doing CFD simulations of rotating machinery. The work stretches from modelling the noise and performance of large diameter cooling fans (used by Eskom), to the performance of small centrifugal compressors (used in a solar Brayton cycle) to the development...
Parts of southern Africa and Madagascar are majorly impacted by landfalling tropical cyclones (TCs). Despite the devastating impacts associated with these systems, little is known about the changing attributes of TCs in a warmer world, especially in this region. Therefore, we are undertaking novel, bespoke high resolution climate simulations to generate the first convective-scale (km-scale)...
Thermoelectricity is the phenomenon direct and thermodynamically reversible conversion of heat to electricity and vice versa. Graphene is one of the carbon-based materials with a low dimensions and mechanically robust, and it tend to have better performance in thermoelectric. Electronic and thermoelectric properties were computed and analysed using density functional theory with a...
Multiscale quantum mechanical/molecular mechanical (QM/MM) techniques are a well established approach for simulating chemical reactivity including a realistic description of the surrounding environment. The [ChemShell project][1] is a leading software package for performing QM/MM simulations, developed at the UK’s Daresbury Laboratory and collaborating research groups around the world. The...
The depletion of fossil fuels and rapid growth in world population are the main drivers of research interests to find alternative renewable energy sources that could alleviate the global energy crisis. Hence, perovskite solar cells have been largely explored as a prospective source of clean and renewable energy. They have shown remarkable progress with rapid increases in power conversion...
High performance computing (HPC) has been a crucial factor in the development of cosmology in the past few years. The tension between increasing precision and computing limitations drives a lot of our research work in the development of new algorithms. I will review the research done by my group in the context of HPC focusing on 3 main topics: 1) large scale simulations of the early Universe;...
South Africa is one of the most biodiverse countries in the world with many institutions researching and documenting local biodiversity. However, South African scientists often conduct biodiversity-related genetic sequencing overseas, to take advantage of competitive prices internationally, and the data follow. This contributes to a drain of skills, knowledge and opportunity out of South...
Our modern technological societies depend critically on metals and alloys. Producing these materials from their original sources, which can be either natural (mined ores) or man-made (recycled wastes), is an expensive and energy-intensive process. In addition, it is damaging to the environment – production of steel alone currently contributes about 8% to the world’s total carbon dioxide...
All CHPC Users, Principal Investigators and anyone interested in practical use of CHPC computational resources are invited to attend this informal Birds-of-a-Feather Session.
At the start overviews will be presented of the recent usage of the CHPC compute resources (HPC Cluster, GPU Cluster and Sebowa Cloud infrastructure), discussion of new resources to be made available to users and...
The largest user community at the Centre for High Performance Computing (CHPC) are those that belong to the domains of computational chemistry and material science (CCMM). The CCMM special interest group (SIG) was established by several senior academic staff members in the computational chemistry and material science domains that make use of the CHPC resources, to have a forum where the...
The envisaged hydrogen economy cannot be realized without a proactive approach to novel materials design. Hydrogen is emerging as a game changer in the grand realm of clean energy value chain mainly because, as an energy vector, hydrogen is both an energy carrier and an energy source. However, despite this potential, several challenges limit large scale adoption of hydrogen including the fact...
As technology advances, field researchers increasingly apply sophisticated computational methods to study biological systems, enabling insights across individual, population, and ecosystem scales that were previously challenging to obtain through traditional observational approaches. The present study focused on the impact of wind patterns on sub-Antarctic Marion Island’s ecology, combining...
We describe the development of a new library, libGint, for the calculation of the four-centre, two electron integrals required by local basis set ab initio electronic structure codes such as CP2K and CRYSTAL. The focus of this new work is the acceleration of the calculation via Graphical Processing Units (GPUs), particularly for codes that employ periodic boundary conditions. The core kernels...
Over the last two years, considerable further progress has been made in using a rational design approach [1,2] guided by calculations with the Gaussian 09 software package on the Lengau cluster and an application of Michl’s perimeter model [3] to prepare novel main group element complexes of porphyrin and boron dipyrromethene (BODIPY) analogues that are suitable for use as photosensitizer dyes...
The field of materials science has seen a significant increase in the use of computational techniques to study the properties and behaviour of different materials at the atomic and molecular level. A key computational method employed in the study of solid-state materials is Density Functional Theory (DFT), which accurately forecasts the electronic structure, mechanical properties, and...
The core-shell architecture has garnered significant interest for electrode materials owing to the ability to enhance conductivity, stability and enhanced surface functionality. Due to its high capacity and energy density, the O3-type Li2MnO3 layered cathode material is a potential candidate electrode for large-scale energy storage. However, it tends to undergo structural transformation from...
Extreme weather events' escalating frequency and severity underscore the urgent need for high-resolution climate modelling. Developing countries, often with limited resources, face unique challenges in implementing kilometre-scale Earth System Models (ESMs) to simulate local-scale climate projections accurately. Here, I will explore the computational challenges associated with running such...
We present the GPU port of CASTEP (www.castep.org), which is scheduled for a
full public release in early 2025 and developed as part of the PAX-HPC project under the UK’s ExCALIBUR exascale-readiness programme. CASTEP is a well-established density functional material modelling software suite, consisting of 750k lines of modern Fortran with extensive support for distributed memory parallelism...
“Science and Fun” Session at 2024 CHPC- Women in HPC
Location
Boardwalk International Convention Centre
Gqeberha (Port Elizabeth)
Date & Time: 04 December 2024, 15:30 -16:30
General Information
Title: “Women in High Performance Computing South Africa (WHPC-South Africa)”
Duration: 60 minutes
Type of session: Science and Fun Session
Organiser(s):
Name Affiliation...
Increased greenhouse gas emissions continue to warm the planet, fuelling climate extremes such as heatwaves, floods, and droughts. These events devastate socio-economic activities globally, but their impacts are even more severe in Africa, where people are more vulnerable. International negotiations on reducing greenhouse gas emissions are slow, while emissions themselves continue to rise....
The coming of age of multi-wavelength astrophysics over the past decade has allowed us to probe deep and wide into the distant universe at all wavelengths thanks to the combination of ground-based and space-based instrumentation. This giant leap in observational capabilities has provided much insight into how different wavelengths can be used to reliably trace star formation rates and thus...
