BEGIN:VCALENDAR VERSION:2.0 PRODID:-//CERN//INDICO//EN BEGIN:VEVENT SUMMARY:Simulation of the eThekwini Heat Island in South Africa DTSTART;VALUE=DATE-TIME:20231206T143000Z DTEND;VALUE=DATE-TIME:20231206T145000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1904@events.chpc.ac.za DESCRIPTION:Speakers: T. Robert Maisha (South African Weather Service )\nA BSTRACT\nThe study evaluates the performance of the Conformal-Cubic Atmosp heric Model (CCAM) when simulating an urban heat island (UHI) over the Cit y of eThekwini\, located along the southeast coast of South Africa. The CC AM model is applied at a grid length of 1 km on the panel with eThekwini\, in a stretched grid mode. The CCAM is coupled to the urban climate model (UCM) called the Australian Town Energy Budget (ATEB). The ATEB incorporat es measured urban parameters including building characteristics\, emission s\, and albedo. The ATEB incorporates the landcover boundary conditions ob tained from the Moderate Resolution Imaging Spectro-radiometer (MODIS) sat ellite. The CCAM configuration applied realistically captured the orientat ion of the city and landcover types. Simulations of meteorological variabl es such as temperatures and longwave radiation reproduced the spatial dist ribution and intensity of the UHI. Results shows that the UHI is stronger during summer and weaker in all other seasons. The UHI developed because o f natural factors (i.e.\, distribution of longwave radiation) and human fa ctors (i.e.\, urban expansion\, an increase in anthropogenic emissions\, a nd additional heating). Due to the city’s location along the coast\, the UHI simulation could be weakened by atmospheric circulations resulting fr om land and sea breezes. Mitigation methods such as applying reflective pa ints and re-vegetation of the city may increase albedo and latent heat flu xes but reduce the sensible heat fluxes and weakens the UHI. However\, the UHI may not be completely eliminated since natural factors emissions cons tantly influence its development.\n\nhttps://events.chpc.ac.za/event/125/c ontributions/1904/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1904/ END:VEVENT BEGIN:VEVENT SUMMARY:® A Shelter When the Storms Hit: How the CHPC Supports the South African Weather Service DTSTART;VALUE=DATE-TIME:20231206T113000Z DTEND;VALUE=DATE-TIME:20231206T115000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1994@events.chpc.ac.za DESCRIPTION:Speakers: Stephanie Landman (South African Weather Service)\nT BC\n\nhttps://events.chpc.ac.za/event/125/contributions/1994/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1994/ END:VEVENT BEGIN:VEVENT SUMMARY:CASABIO.org: The Citizen Science Platform for African Observations of Nature DTSTART;VALUE=DATE-TIME:20231205T092000Z DTEND;VALUE=DATE-TIME:20231205T094000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1962@events.chpc.ac.za DESCRIPTION:Speakers: David Gwynne-Evans (CASABIO.org)\nBiodiversity seems to be under threat from a variety of sources. Traditionally urbanisation and agricultural expansion have claimed most of the land. More recently c limate change has held the limelight. But poaching\, particularly of plant s\, is an issue that has become dire within the last few years. Technology has changed the way field-research is undertaken\, providing localities m ore accurately and quickly than ever before. Citizen Science platforms hav e been at the forefront of this push to obtain knowledge of our plants\, b oth what they look like and where they occur. This is critical for making observations available for conservation\, education and research. However\ , they have also provided a gateway for poachers who can readily obtain pr ecise localities of plants. It's critical that a safer method of sharing o bservations is discovered. CASABIO has stepped up to this call by working on their next version of their citizen science platform. Hosted at the CSI R as part of the DIRISA ecosystem\, the new platform is a radical restruct uring of their old system. It introduces several new aspects that make it more efficient and able to handle an increasing diversity of media. We'll be presenting these advantages that aim to provide a new foundation for fu ture Citizen Science.\n\nhttps://events.chpc.ac.za/event/125/contributions /1962/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1962/ END:VEVENT BEGIN:VEVENT SUMMARY:Enhancing Population Health Research Using SAPRIN HDSS Data Scienc e Platform DTSTART;VALUE=DATE-TIME:20231205T090000Z DTEND;VALUE=DATE-TIME:20231205T092000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1958@events.chpc.ac.za DESCRIPTION:Speakers: Molulaqhooa Maoyi (DSI-MRC South African Population Research Infrastructure Network (SAPRIN)\nThe South African Population Res earch Infrastructure Network (SAPRIN) is a prominent institution within So uth Africa dedicated to enhancing and disseminating high-quality populatio n-based research. SAPRIN’s central goal is to provide insights into the country's demographic\, health\, and social structures and trends\, thereb y aiding evidence-based decision-making. To bolster its research capabilit ies and provide streamlined access to crucial data for researchers\, SAPRI N intends to launch a cutting-edge data science platform. This innovative platform transcends the limitations of traditional data repositories\, int egrating capabilities that empower data users to engage with the shared SA PRIN data interactively\, utilising illustrative workflows and tutorials. A prime example of this is the incorporation of Jupyter Notebooks\, a popu lar tool among data scientists and researchers\, which facilitates the cre ation and dissemination of documents featuring live code\, equations\, vis ualisations\, and explanatory text. the proposed project holds the potenti al to transform the landscape of population health research in South Afric a\, driving it towards a more data-driven\, efficient\, and responsive dom ain.\n\nhttps://events.chpc.ac.za/event/125/contributions/1958/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1958/ END:VEVENT BEGIN:VEVENT SUMMARY:BoF: CHPC Users Forum DTSTART;VALUE=DATE-TIME:20231207T113000Z DTEND;VALUE=DATE-TIME:20231207T130000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1957@events.chpc.ac.za DESCRIPTION:Speakers: Werner Janse Van Rensburg (CHPC)\nThe CHPC Users For um Birds-of-a-Feather (BoF) aims to bring all users of CHPC resources toge ther with the following aims:\n\n* Sharing information on the usage of CHP C compute resources over the past 12 months\;\n* Announcing anticipated up dates to infrastructure and services\;\n* Providing an opportunity for use rs to meet and engage with CHPC personnel\;\n* Discuss topics and question s from the user community\;\n* Etc...\n\nAll users are kindly invited and encouraged to attend\, this includes users of the CPU\, GPU and the Cloud resources at the CHPC.\n\nShort overview presentations will be presented\, but the bulk of the time will be focused on informal engagement with the user community.\n\nLooking forward to seeing you at the BoF!\n\nhttps://ev ents.chpc.ac.za/event/125/contributions/1957/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1957/ END:VEVENT BEGIN:VEVENT SUMMARY:BoF: Women in High Performance Computing South Africa (WHPC-South Africa) DTSTART;VALUE=DATE-TIME:20231207T133000Z DTEND;VALUE=DATE-TIME:20231207T143000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1956@events.chpc.ac.za DESCRIPTION:Speakers: Khomotso Maenetja (University of Limpopo)\nDescripti on: \nThe WHPC Birds-of-a-Feather (BoF) session for 2023 will be a unique platform for participants to actively establish teamwork\, get to know eac h other better through fun outdoor activities like never before. Participa nts will have a chance to team-up with others in a quest to “change the landscape of HPC” in South Africa. \nAs such\, we are delighted to invit e conference participants (male and females)\, to pick up where we left of the last session held during 2022 annual conference. The initiative's mai n goal was to create a network of Women in HPC in South Africa by bringing them together during the meeting. The workshop was sponsored and attended by both men and women\, and strongly supported by the CHPC management tea m. \n\nAnticipated Goals:\n• Strong professional relationship\n• Impro ve women's underrepresentation in HPC (Contribute in increasing the number of women and girls participation in HPC through training and networking)\ n• Share information and resources that foster growth for women in HPC ( institutionally and across community)\n• Raise our professional profiles \n• Encourage young girls at school level to consider HPC as a career of choice\n\nTarget audience: Women and Men\n\nhttps://events.chpc.ac.za/eve nt/125/contributions/1956/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1956/ END:VEVENT BEGIN:VEVENT SUMMARY:Questions DTSTART;VALUE=DATE-TIME:20231206T125000Z DTEND;VALUE=DATE-TIME:20231206T130000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1952@events.chpc.ac.za DESCRIPTION:Speakers: Questions ()\nQuestions\n\nhttps://events.chpc.ac.za /event/125/contributions/1952/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1952/ END:VEVENT BEGIN:VEVENT SUMMARY:Questions DTSTART;VALUE=DATE-TIME:20231206T102000Z DTEND;VALUE=DATE-TIME:20231206T103000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1950@events.chpc.ac.za DESCRIPTION:Speakers: Questions ()\nQuestions\n\nhttps://events.chpc.ac.za /event/125/contributions/1950/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1950/ END:VEVENT BEGIN:VEVENT SUMMARY:Questions DTSTART;VALUE=DATE-TIME:20231207T102000Z DTEND;VALUE=DATE-TIME:20231207T103000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1947@events.chpc.ac.za DESCRIPTION:Speakers: Questions ()\nQuestions\n\nhttps://events.chpc.ac.za /event/125/contributions/1947/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1947/ END:VEVENT BEGIN:VEVENT SUMMARY:Questions DTSTART;VALUE=DATE-TIME:20231205T125000Z DTEND;VALUE=DATE-TIME:20231205T130000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1935@events.chpc.ac.za DESCRIPTION:Speakers: Questions ()\nQuestions\n\nhttps://events.chpc.ac.za /event/125/contributions/1935/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1935/ END:VEVENT BEGIN:VEVENT SUMMARY:Questions DTSTART;VALUE=DATE-TIME:20231205T102000Z DTEND;VALUE=DATE-TIME:20231205T103000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1933@events.chpc.ac.za DESCRIPTION:Speakers: Questions ()\nQuestions\n\nhttps://events.chpc.ac.za /event/125/contributions/1933/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1933/ END:VEVENT BEGIN:VEVENT SUMMARY:TBC DTSTART;VALUE=DATE-TIME:20231205T100000Z DTEND;VALUE=DATE-TIME:20231205T102000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1932@events.chpc.ac.za DESCRIPTION:Speakers: TBC ()\nTBC\n\nhttps://events.chpc.ac.za/event/125/c ontributions/1932/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1932/ END:VEVENT BEGIN:VEVENT SUMMARY:TBC DTSTART;VALUE=DATE-TIME:20231205T094000Z DTEND;VALUE=DATE-TIME:20231205T100000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1931@events.chpc.ac.za DESCRIPTION:Speakers: TBC ()\nTBC\n\nhttps://events.chpc.ac.za/event/125/c ontributions/1931/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1931/ END:VEVENT BEGIN:VEVENT SUMMARY:® NITheCS: An Overview DTSTART;VALUE=DATE-TIME:20231205T121000Z DTEND;VALUE=DATE-TIME:20231205T123000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1928@events.chpc.ac.za DESCRIPTION:Speakers: Francesco Petruccione (UKZN)\nTBC\n\nhttps://events. chpc.ac.za/event/125/contributions/1928/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1928/ END:VEVENT BEGIN:VEVENT SUMMARY:® Computing for the ALICE Experiment at the Large Hadron Collider DTSTART;VALUE=DATE-TIME:20231205T123000Z DTEND;VALUE=DATE-TIME:20231205T125000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1927@events.chpc.ac.za DESCRIPTION:Speakers: Sean Murray (CERN/CHPC\, CSIR)\nThe ALICE experiment at CERN is one of the four big detectors on the LHC. \nALICE's main focus is the Pb on Pb collisions\, which have just been completed at the end of October 2023. We shall describe how computing works. How the data is proc essed for Run 3 coming off the detector\, how it eventually gets analysed\ , and the part that CHPC plays in this computing. We shall also describe t he benefits of the upcoming CHPC membership to the ALICE experiment.\n\nht tps://events.chpc.ac.za/event/125/contributions/1927/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1927/ END:VEVENT BEGIN:VEVENT SUMMARY:Unleashing the Cloud-Native Potential: Rethinking Research Cyber-I nfrastructures with Kubernetes and Cloud APIs DTSTART;VALUE=DATE-TIME:20231205T115000Z DTEND;VALUE=DATE-TIME:20231205T121000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1914@events.chpc.ac.za DESCRIPTION:Speakers: Peter van Heusden (SANBI\, University of the Western Cape)\nThe increasing adoption of cloud technologies in research cyber-in frastructures\, including commercial clouds (Azure\, GCP\, AWS)\, research -oriented clouds (CHPC’s Sebowa cloud and Ilifu cloud facility)\, and pr ivate cloud environments\, has enabled greater flexibility and scalability in the industry and academia.. We present the use of Kubernetes and Cloud resources in the ongoing African Pathogen Data Sharing and Archive projec t\, a multi-country effort to develop a mechanism for sharing pathogen gen omic data among public health laboratories. Through this use case\, we dem onstrate how effectively utilizing cloud resources necessitates a paradigm shift in viewing infrastructure as an integral part of the application\, rather than a separate entity. Emphasizing the significance of API-driven software-defined infrastructure over traditional methods like creating vir tual machines and networks\, we present lessons learned that challenge the conventional approach to managing research cyber-infrastructures.\n\nhttp s://events.chpc.ac.za/event/125/contributions/1914/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1914/ END:VEVENT BEGIN:VEVENT SUMMARY:DIPLOMICS: An Overview DTSTART;VALUE=DATE-TIME:20231205T113000Z DTEND;VALUE=DATE-TIME:20231205T115000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1913@events.chpc.ac.za DESCRIPTION:Speakers: Patricia Swart (DIPLOMICS)\nDIPLOMICS (DIstributed P Latform in OMICS) is a research infrastructure established by the Departme nt of Science and Innovation through its South African Research Infrastruc ture Roadmap (SARIR). “OMICS”\, the study of a collection of biologica l molecules\, e.g. genomics\, proteomics and metabolomics\, often involves high-throughput\, large-scale data generation. Our objectives are to enab le and strengthen Omics capacity\, improve the quality of research and inc rease access to Omics technology and expertise. With our network partner l abs\, we pursue our goals by developing programmes as vehicles for trainin g and method development. For instance\, DIPLOMICS is in the pilot phase o f one of these high-impact\, high-visibility programmes – 1KSA: Decoding South Africa’s Biodiversity – which is using Oxford Nanopore Technolo gy to sequence the genomes of over 1000 South African species important to biodiversity and conservation. CLARITY\, a bioinformatics marketplace mad e possible by DIPLOMICS\, will assist with developing workflows to assembl e the genome of each of these species. During the pilot phase of 1KSA\, we explore the challenges and feasibility of large-scale data transfer\, ana lysis and storage in the country. NICIS has a significant role in making t his a success and has provided guidance and support thus far. 1KSA aims to ultimately generate a national resource of genomic data for South African scientists. The lessons learned\, solutions created\, and skills gained w ill benefit other large-scale genomic initiatives in South Africa.\n\nhttp s://events.chpc.ac.za/event/125/contributions/1913/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1913/ END:VEVENT BEGIN:VEVENT SUMMARY:® Earth system model prototype for seamless forecast construction : Evaluation/validation from weather to monthly time scales and tailored s ervices development for sectors of development. DTSTART;VALUE=DATE-TIME:20231207T100000Z DTEND;VALUE=DATE-TIME:20231207T102000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1898@events.chpc.ac.za DESCRIPTION:Speakers: Mohau Mateyisi (Council for Scientific and Industria l Research)\nProjection of Droughts in Africa within different extents of global warming as performed on The CHPC’s Lengau Cluster\n\nAfrican tem peratures are projected to rise rapidly under low mitigation climate chang e futures\, at 1.5 to 2 times the global rate of temperature increase. Thi s high regional climate sensitivity in combination with the relatively low adaptive capacity implies that the global climate change mitigation effor t is of crucial importance to Africa. Against this background the Standard Precipitation Index (SPI) with 36-month accumulation time (relevant to ag ricultural and hydrological drought) was considerd for six regional downsc alings over Africa under a low mitigation scenario (RCP8.5) and for 1.5\, 2 and 3 °C of global warming. The associated projected changes in maximum temperatures and very hot days were also considered. .Using the Coordinat ed Regional Downscaling Experiment-Africa (CORDEX) regional climate models \, we downscale six global climate models of the Coupled Model Inter-compa rison Project Phase 5 (CMIP5) to high resolution with the aid of computing power from the south African (CHPC) Centre for High Performance Computing ’s Lengau Cluster.The analysis reveals that the southern African is alre ady experiencing increased conditions of dryness and is likely heading tow ards a regional climate system that may well be associated with more frequ ently occurring droughts. Under 3 °C these increased conditions of drough t are projected to occur within the presence of a drastic increase in maxi mum temperature and very hot days. Such a change\, of a hot and drier clim ate system becoming even hotter and drier would offer very few options for climate change adaptation. It is likely that under 2 °C of global warmin g this general pattern of increased dryness will already be manifested ove r southern Africa\, but this regional world is not projected to be signifi cantly drier at 1.5 °C of warming compared to its present-day climate (in dicating a benefit for southern Africa for the 1.5 °C global goal being a chieved). For East Africa\, increased wetness and potentially more floods are projected under 3 °C of warming\, a pattern that may well be manifest ed (although with reduced amplitude) under 2 °C and 1.5 °C of warming. A ssociated increases in wetness are also projected across the Sahel\, which under 1.5 °C may be a benefit\, given that the detrimental effects of ri sing temperatures will be reduced.\n\nhttps://events.chpc.ac.za/event/125/ contributions/1898/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1898/ END:VEVENT BEGIN:VEVENT SUMMARY:Complexity vs. Clarity: Modelling Effects of Lancing into Process Material Through Furnace Tap-Holes DTSTART;VALUE=DATE-TIME:20231207T094000Z DTEND;VALUE=DATE-TIME:20231207T100000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1900@events.chpc.ac.za DESCRIPTION:Speakers: Markus Erwee ()\nPyrometallurgical furnaces are inte gral for extracting valuable metals from ores\, operating at temperatures exceeding 1600◦C. These furnaces represent complex multiphase systems\, posing significant challenges for direct industrial-scale study.\n\nMultip hysics models provide critical insights into these complex behaviors\, ass isting furnace designers and operators in making informed decisions regard ing design and operation. \n\nIn most furnaces\, materials are charged\, s melted\, and accumulated\, followed by a tapping process. The furnace feat ures a ’tap-hole’\, a channel through the steel and brickwork\, used f or periodically opening and closing. The opening process involves lancing to remove refractory clay\, akin to using a cutting torch. High temperatur es are achieved by oxygen reacting with the steel lance. Once the lance pe netrates the clay\, unburned oxygen gas can enter the furnace\, potentiall y impacting the molten material inside. \n\nA multiphase fluid flow model was employed to study bulk flow inside the furnace\, assessing the signifi cance of lancing. Given the high-temperature processes and the compressibi lity of oxygen gas compared to other process materials (metal and slag)\, an evaluation of compressibility effects on the study’s outcome is essen tial.\n\nUsing the compressible solver\, which requires solving the energy equation\, introduces the need for additional material properties as a fu nction of temperature\, leading to potential uncertainties. In this study\ , two solvers\, multiphaseInterFoam and compressibleMultiphaseInterFoam fr om OpenFOAM v2212\, were tested on a large-scale process. Typical meshes o f around 3.2 million elements were used\, necessitating high-performance c omputing hardware. \n\nThis paper presents a comparative analysis of the r esults and performance of the two solvers under various conditions.\n\nhtt ps://events.chpc.ac.za/event/125/contributions/1900/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1900/ END:VEVENT BEGIN:VEVENT SUMMARY:Application of High-Performance Computing in Nanomedicine: Lipid b ased nanocarriers and biogenic nanoparticles DTSTART;VALUE=DATE-TIME:20231207T092000Z DTEND;VALUE=DATE-TIME:20231207T094000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1894@events.chpc.ac.za DESCRIPTION:Speakers: Mpho Ngoepe (Nelson Mandela University)\nHigh-perfor mance computing (HPC) is an increasingly influential field with the potent ial to transform various industries\, with nanomedicine being one of the k ey beneficiaries. Nanomedicine is the integration of nanotechnology into m edical practices\, encompassing the diagnosis\, treatment\, and prevention of diseases. Among the various nanoparticles used in this field\, lipid-b ased nanocarriers stand out as versatile tools. Comprised of lipids\, the fundamental components of cell membranes\, lipid-based nanocarriers are em ployed to transport drugs\, genes\, and therapeutic agents to target cells and tissues within the human body. HPC plays a pivotal role in advancing this field by aiding in the development of novel lipid-based nanocarriers and optimizing their drug delivery mechanisms. Biogenic nanoparticles\, wh ich are naturally produced by living organisms ranging from microbes to an imals\, have immense potential within nanomedicine. Their applications spa n drug delivery\, imaging\, and tissue engineering. To delve deeper into t he behaviour of lipid membranes and their interactions with nanocarriers a nd biogenic nanoparticles\, computational tools such as coarse-grained mol ecular dynamics (CGMD) are indispensable. CGMD simulations model groups of atoms as single beads\, enabling the analysis of large biological systems \, which would be impractical with traditional all-atom molecular dynamics (MD) simulations. To facilitate these simulations\, the CHARMM-GUI platfo rm provides a user-friendly interface for setting up and executing MD simu lations using the CHARMM force field. Specifically\, CHARMM-GUI Martini Ma ker allows researchers to configure a variety of lipid membrane systems\, including planar bilayers\, micelles\, and vesicles. By harnessing HPC res ources for the design of new lipid-based nanocarriers and biogenic nanopar ticles\, optimizing therapeutic agent delivery\, and investigating the int eraction between these nanomaterials and biological entities\, the potenti al for breakthroughs in nanomedicine is vast. This synergy of HPC and nano medicine holds promise for enhancing healthcare solutions and revolutioniz ing disease treatment and prevention strategies.\n\nhttps://events.chpc.ac .za/event/125/contributions/1894/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1894/ END:VEVENT BEGIN:VEVENT SUMMARY:Computational fluid dynamics (CFD) in congenital heart disease and thrombosis: The role of high performance computing (HPC) DTSTART;VALUE=DATE-TIME:20231207T090000Z DTEND;VALUE=DATE-TIME:20231207T092000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1892@events.chpc.ac.za DESCRIPTION:Speakers: Malebogo Ngoepe ()\nComputational fluid dynamics (CF D) has proven to be a powerful tool for elucidating flow features in a ran ge of disease cases. The technique can be used in combination with other a pproaches to capture key features of a specific disease. In this talk\, we consider two disease cases that have benefitted from high performance com puting (HPC). The first case\, Coarctation of the Aorta (CoA)\, is a conge nital heart defect which is present at birth and alters the distribution o f blood in the body. The effects of the disease tend to be present in chil dhood and beyond\, and medical intervention aims to manage the condition t hroughout the lifetime of the patient. Haemodynamic simulations\, based on CFD\, can give insight into how different treatment interventions are lik ely to impact local fluid dynamics. In order to compute these flow solutio ns\, patient specific boundary conditions can be obtained using echocardio graphy and where datasets are incomplete\, augmented with machine learning approaches. The outputs from the CFD model can be used as inputs for an a gent-based model (ABM)\, which shows great potential for capturing growth. The second case\, thrombosis\, or blood clotting is a condition which is present in a number of diseases. CFD is coupled to biochemistry to capture local haemodynamics and chemical reactions. The growing clot is captured as a porous medium which affects blood flow and the transport of chemical species. In some instances\, devices used for treatment can also be modell ed in the flow domain. For both disease cases\, the modelling processes de scribed take place over different timescales and require careful considera tion of computing resources.\n\nhttps://events.chpc.ac.za/event/125/contri butions/1892/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1892/ END:VEVENT BEGIN:VEVENT SUMMARY:Accelerating South Africa’s indigenous knowledge systems for ant iviral drug discovery using computational modelling DTSTART;VALUE=DATE-TIME:20231206T141000Z DTEND;VALUE=DATE-TIME:20231206T143000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1906@events.chpc.ac.za DESCRIPTION:Speakers: Tovhowani Ramulongo (CSIR)\nDescription: This is the review article on using computational modelling to accelerate the drug de velopment process for viral infections based on African indigenous medicin al plant species.\n\n\nBackground: Natural products or related drugs such as botanicals or herbal medicines make up approximately 35% of the annual global market\, followed by 25% from plants\, 13% from microorganisms and 3% from animal sources. The use of indigenous medicinal plant species used on traditional medicines has been used for centuries to treat viral infec tions. The constant growth of the human population and human interaction w ith the environment have led to several emerging and re-emerging RNA virus es responsible for diseases and pandemics. Considering the continuous spre ad of major viral pathogens as well as unpredictable viral outbreaks of em erging or reemerging viral strains\, it is essential to ensure preparednes s interventions to treat and manage yet another global health crisis.\n\nA im: The review article explores the potential application of computational modelling in identifying antiviral drugs informed by indigenous knowledge systems for future pandemic preparedness by the pharmaceutical industry.\ n \nMethodology: The South Africa’ National Recordal System\, which has been developed under the IKS Policy (2007)\, was used to identify the indi genous medicinal plant species used to treat respiratory diseases. The pla nts species\, Bulbine frutescens\, Cyclopia genistoides\, Harpagophytum pr ocumbens\, Kigelia Africana\, Siphonochilus aethopicus\, Sutherlandia frut escens\, Trichilia emetic\, Warburgia salutaris\, Xysmalobium undulatum Li ppia javanica were identified. A systemic review of these plant species wa s conducted using past literature papers.\n\nResults: From the literature\ , most of these plants have been shown to exhibit a wide range of chemical compounds with potential health benefits as shown in in vitro and in vivo studies for inhibition of the Human Immunodeficiency virus (HIV). The use of the computational modelling in small molecule drug discovery will prof iciently accelerate the drug development process thereby impacting on the pharmaceutical industry while ensuring benefit sharing arrangements are re leased with the communities in terms of the Nagoya Protocol on Access and benefit sharing.\n\nhttps://events.chpc.ac.za/event/125/contributions/1906 / LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1906/ END:VEVENT BEGIN:VEVENT SUMMARY:Dynamic downscaling of CMIP6 model outputs: usage of the Lengau Cl uster by the Agrometeorology division of Agricultural Research Council DTSTART;VALUE=DATE-TIME:20231206T133000Z DTEND;VALUE=DATE-TIME:20231206T135000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1893@events.chpc.ac.za DESCRIPTION:Speakers: Sarah Roffe (Argometeorology Division\, Agricultural Research Council – Natural Resources and Engineering\, Pretoria\, South Africa)\nThe Agrometeorology division of the Agricultural Research Counci l represents a research group focused on weather and climate in relation t o agricultural activities. One aspect of the group’s activities is to in vestigate how climate change could impact agricultural activities\, focusi ng on smallholder to large-scale commercial farming activities. To underst and the future effects of climate change for consideration in agricultural decision-making\, Global Climate Models (GCM) can provide us with climate change projections\, which represent potential future climate scenarios. However\, GCMs have very coarse spatial resolutions (around 100 x 100 km o r more)\, which are not appropriate to apply for decision-making in agricu lture. Therefore\, to guide agricultural decision-making across South Afri ca\, the Agrometeorology division has begun dynamically downscaling GCM ou tputs from selected models contributing to the sixth phase of the Coupled Model Intercomparison Project (CMIP6). For this task\, we are utilising th e Weather Research and Forecasting (WRF) model to downscale GCM outputs to an 8 x 8 km spatial resolution for a range of future scenarios (i.e.\, SS P1-2.6\, SSP2-4.5\, and SSP5-8.5). To undertake this massive computing tas k\, the division relies very heavily on the computing resources offered by the Centre for High Performance Computing (CHPC) Lengau Cluster\; without these resources\, this dynamic downscaling task would not be possible. Th us\, in presenting this work\, I will highlight just how significant and v aluable the CHPC resources are for our work\, and I will share on our prog ress (with some results)\, challenges\, and successes to date.\n\nhttps:// events.chpc.ac.za/event/125/contributions/1893/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1893/ END:VEVENT BEGIN:VEVENT SUMMARY:Research Software Engineering (RSE) groups in the UK and their rel ationship to HPC facilities DTSTART;VALUE=DATE-TIME:20231206T123000Z DTEND;VALUE=DATE-TIME:20231206T125000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1901@events.chpc.ac.za DESCRIPTION:Speakers: Kim Martin (Stellenbosch University)\nResearch Softw are Engineers (RSEs) support researchers in generating efficient\, correct and reproducible research\, and in promoting the development of sustainab le (and re-usable) software for research. This talk will introduce the con cept of Research Software Engineering (RSE) Groups as an emergent outcome of the decade-long history of the RSE movement that originated in the UK\; highlighting how such teams of RSEs are able to support researchers in th eir host institutions\, including in promoting the use of in-house HPC fac ilities. It will also discuss the findings of the 'RSE Roadtrip' - an ambi tious study of examples of RSE Groups at multiple UK universities. The aim of the 'RSE Roadtrip' is in understanding how RSE Group diversity (in ter ms of organisational context and other structural and functional features) affects member RSEs and group effectiveness\, and in suggesting best prac tices for the formation and sustainability of RSE Groups (including inspir ation for new approaches within the South African context).\n\nhttps://eve nts.chpc.ac.za/event/125/contributions/1901/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1901/ END:VEVENT BEGIN:VEVENT SUMMARY:Building HPC modelling ecosystems for furnace tapping problems DTSTART;VALUE=DATE-TIME:20231206T121000Z DTEND;VALUE=DATE-TIME:20231206T123000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1896@events.chpc.ac.za DESCRIPTION:Speakers: Quinn Reynolds (Mintek)\nOur modern industrialised s ocieties are critically dependent on a variety of metals from iron and ste el through to technology materials like silicon\, copper\, and aluminium. The vast majority of these commodities are sourced from metallurgical smel ting furnaces of various designs\, in which primary or secondary raw mater ials are converted into the molten state at very high temperatures in orde r to perform the physical and chemical separation processes necessary for the product of value.\n\nMost smelting furnaces operate in a semi-batch mo de\, in which raw materials are fed to the furnace continuously but the pr ocess products and wastes are removed only at discrete intervals. This rem oval of the molten materials from the furnace is done using a procedure ca lled tapping – a channel (the tap-hole) is opened in a specialised part of the furnace wall\, and the liquid contents are allowed to drain out und er the action of gravity and any additional pressure in the vessel. Once s ufficient material is drained\, the tap-hole is resealed and the process c ontinues. During tapping\, human operators and equipment are exposed to mo lten alloy and slag materials at temperatures in excess of 1500°C. This h arsh environment makes any variability or unpredictability in the tapping process potentially hazardous\, and at the same time greatly limits the ap plicability of standard measurement and control instruments. There is ther efore considerable value in using computational\, numerical\, and data-dri ven modelling tools to provide in silico insight with regard to the design and operation of furnace tapping systems.\n\nThis presentation will docum ent Mintek’s work over the past few years in developing a diverse softwa re ecosystem for the study of furnace tapping problems\, ranging from high -fidelity computational fluid mechanics models through to reduced-order mo delling and data-driven machine learning approaches. The common thread of high performance computing as an enabling technology weaves through this s tory\, and is seen to add value in a number of expected and unexpected way s.\n\nhttps://events.chpc.ac.za/event/125/contributions/1896/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1896/ END:VEVENT BEGIN:VEVENT SUMMARY:Effective use of high performance computing resources in computati onal chemistry and materials science DTSTART;VALUE=DATE-TIME:20231206T115000Z DTEND;VALUE=DATE-TIME:20231206T121000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1891@events.chpc.ac.za DESCRIPTION:Speakers: Krishna Govender (CHPC)\nEffective use of high perfo rmance computing resources in computational chemistry and materials scienc e\n \nKrishna K Govender1\,2*\n\n1Computational Chemistry and Molecul ar Modelling Group\, Department of Chemical Sciences\, University of Johan nesburg\, PO Box 17011\, Doornfontein\, 2028\, Johannesburg\, South Africa \n2National Institute for Theoretical and Computational Sciences (NITheCS) \, South Africa\n\n*Corresponding author email: krishnag@uj.ac.za\n\nABSTR ACT\nWhen we say “Eskom” the first thing that comes to mind is loadshe dding. It was suspended for a while\, but before we knew it the constant p ower cuts were back\, and this results in the loss of access to various no des on the Lengau cluster. In addition\, several nodes on the cluster are down due to their age. These factors together with the misuse of the resou rces by inexperienced users has resulted in individuals having to queue fo r elongated periods of time. \nIn this work focus will be placed on resear ch conducted within the Computational Chemistry and Molecular Modelling (C CMM) Group at the University of Johannesburg and how to determine if simul ations run with different software packages are making appropriate use of the resources being requested. \nAn upgrade of the current Centre for High Performance Computing (CHPC) cluster is eminent\, but with more resources comes more misuse and it is hoped that this work will help shed light to HPC users and ensure that everyone makes use of the resources being provid ed fairly and responsibly.\n\nKeywords: CCMM\, HPC\n\nhttps://events.chpc. ac.za/event/125/contributions/1891/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1891/ END:VEVENT BEGIN:VEVENT SUMMARY:A theoretical investigation of decorated novel triazoles as organi c dyes in dye sensitized solar cells DTSTART;VALUE=DATE-TIME:20231206T100000Z DTEND;VALUE=DATE-TIME:20231206T102000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1905@events.chpc.ac.za DESCRIPTION:Speakers: Louis-Charl Coetzee (University of South Africa)\nTh is research presents DFT and TD-DFT calculations for eight 1\,2\,4-triazol e compounds (A1-A8) that were theoretically evaluated as organic dyes in d ye sensitized solar cells (DSSCs). The parameters used in this evaluation included\, oscillator strengths\, electron diffusion constants\, electron injection efficiencies\, electron collection efficiencies\, highest occupi ed molecular orbitals (HOMO)\, lowest unoccupied molecular orbitals (LUMO) \, amongst others. These parameters play a significant role in determining the efficiency of the dye as rapidly diffusing electrons will be more rea dily available for electron injection into the conduction band of the semi -conductor where they can participate in the current flow and be regenerat ed back into the dye via an electrolyte provided that the HOMO of this ele ctrolyte lies at a higher energy level than the HOMO of the dye. Moreover\ , the LUMO of the dye should also lie at a higher energy level than the LU MO of the conduction band of the semi-conductor. More rapid diffusion can be facilitated by conjugated systems that consists of donor\, linker (π-s pacer) and acceptor fragments where electrons are localized across the don or and being delocalized towards the acceptor via the linker. In this stud y\, starburst and alkoxy phenyl groups acted as the donors\, while the 1\, 2\,4-triazole groups acted as the linker\, and cyano acrylic acid acted as the acceptor group. Since the acceptor group must adhere to the semi-cond uctor for efficient electron injection\, it is important that as much elec trons as possible reaches this group. From this study\, it was discovered that A2 was the most efficient organic dye.\n\nhttps://events.chpc.ac.za/e vent/125/contributions/1905/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1905/ END:VEVENT BEGIN:VEVENT SUMMARY:Variable resolution numerical weather modelling on the CHPC DTSTART;VALUE=DATE-TIME:20231206T094000Z DTEND;VALUE=DATE-TIME:20231206T100000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1897@events.chpc.ac.za DESCRIPTION:Speakers: Patience Tlangelani Mulovhedzi (South African Weathe r Service)\nThe South African Weather Service (SAWS) has employed the comp uting resources of the Centre for High Performance Computing (CHPC) for se veral research projects. The current project is primarily focused on model development\, utilizing the Conformal Cubic Atmospheric Model (CCAM) prov ided by the Commonwealth Scientific and Industrial Research Organisation ( CSIRO). The model was successfully installed on the CHPC cluster\, and a s eries of experimental simulations were conducted at various grid resolutio ns. The primary objective was to gain insights into the model's scale-awar eness and identify areas where improvements could enhance its ability to s imulate high-impact weather events. The chosen grid resolutions included 2 5 km\, 10 km\, 6 km\, 3 km\, and 1 km. For each case study\,the model simu lations were run around the area of observed high-impact weather. As a res ult\, the high-resolution simulations spanned a relatively small geographi cal area. This paper details the procedures employed to execute these dive rse CCAM simulations\, the computational resources utilized\, and the mode l's performance.\n\nhttps://events.chpc.ac.za/event/125/contributions/1897 / LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1897/ END:VEVENT BEGIN:VEVENT SUMMARY:Engineering Strategies for Perovskites: From DFT to Machine Learni ng DTSTART;VALUE=DATE-TIME:20231206T092000Z DTEND;VALUE=DATE-TIME:20231206T094000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1895@events.chpc.ac.za DESCRIPTION:Speakers: Regina Maphanga (CSIR)\nThe depletion of fossil fuel s and rapid growth in world population are the main drivers of research in terests 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 effici ency\, from early reports of approximately 3% in 2009 to over 25% today. D espite their excellent optoelectronic characteristics such as tuneable ban d gap\, high absorption coefficients\, high carrier mobility\, and long di ffusion lengths for electrons and holes\, small effective masses and facil e fabrication\; they still have a number of drawbacks that hinder their pr actical application and commercialisation. Perovskite solar cell devices m ust retain high efficiencies while exhibiting decent stability and accepta ble degradation for practical applications. Herein\, using first-principle approach we explore different engineering strategies for various perovski tes materials\, namely\, all-inorganic halide perovskites\, organic-inorga nic perovskites and double perovskites crystal structures and their respec tive optoelectronic characteristics. In addition\, data-driven machine lea rning approach is used to conduct compositional space exploration to disco ver new perovskite materials.\n\nhttps://events.chpc.ac.za/event/125/contr ibutions/1895/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1895/ END:VEVENT BEGIN:VEVENT SUMMARY:The Rooibos Genome Program: computational requirements DTSTART;VALUE=DATE-TIME:20231206T090000Z DTEND;VALUE=DATE-TIME:20231206T092000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1890@events.chpc.ac.za DESCRIPTION:Speakers: Uljana Hesse (University of the Western Cape)\nWhile plant genome analysis is gaining speed worldwide\, few plant genomes have been sequenced and analyzed on the African continent. Yet\, this informat ion holds the potential to transform diverse industries: it unlocks medici nally and industrially relevant biosynthesis pathways for bioprospecting a nd can boost innovation of plant breeding and plant protection strategies. Considering that South Africa is home to the highly diverse Cape Floristi c Region\, local establishment of methods for plant genome analysis is ess ential. The Medicinal Plant Genomics Program was initiated at UWC in 2016 with the sequencing of the diverse transcriptomes and the genome of rooibo s (Aspalathus linearis)\; an endemic South African medicinal plant species commonly known as a beverage – rooibos tea. Here\, I provide insight in to the computational requirements essential for the analysis of this relat ively large eukaryotic genome (1.2 Gbp). Biocomputational data analysis\, spanning base calling and quality filtering of the raw data (≈2.5 Tb)\, genome and transcriptome assembly\, and subsequent structural and function al genome annotation\, was completed locally at CHPC in Cape Town.\n\nhttp s://events.chpc.ac.za/event/125/contributions/1890/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1890/ END:VEVENT BEGIN:VEVENT SUMMARY:DFT studies of Iron at extreme temperature and pressure conditions \, metal oxides and dopant-induced magnetization in a two-dimensional mate rial DTSTART;VALUE=DATE-TIME:20231206T135000Z DTEND;VALUE=DATE-TIME:20231206T141000Z DTSTAMP;VALUE=DATE-TIME:20260520T001502Z UID:indico-contribution-615-1889@events.chpc.ac.za DESCRIPTION:Speakers: Abdulrafiu Tunde Raji (University of South Africa (U NISA))\nWe present an overview of some of our recent DFT studies of bulk s olid-state systems\, of Iron\, metal-oxide and alloys\, as well as two-dim ensional silicene. In particular\, we show the applications of x-ray absor ption near-edge spectroscopy (XANES) to elucidate the physical and chemica l properties of these materials. We show the possibility to induce novel-m agnetic properties in silicene through small transition-metal vanadium clu ster inclusion. Furthermore\, we describe albeit briefly\, our recent coll aborative work on rare-earth oxides nanostructures. Finally\, the central role of high-performance Linux clusters at the CHPC (South Africa) in our computational studies and in facilitating research collaborations within Africa and beyond is discussed.\n\nhttps://events.chpc.ac.za/event/125/con tributions/1889/ LOCATION:Skukuza 1-1-1+3 - Ingwe + Mhelembe URL:https://events.chpc.ac.za/event/125/contributions/1889/ END:VEVENT END:VCALENDAR