Name: 2017 CHPC National Conference
Start: 2017-12-03T07:00:00+02:00
End: 2017-12-07T19:00:00+02:00
Location: Velmoré Hotel Estate

Monday, 4 December 2017

08:00 Registration
Registration
08:00 - 09:00
Room: De Bastille
09:00 Opening
Opening
09:00 - 10:30
Room: Tres Sage
Contributions

09:00 Welcome

09:05 Representative of the Mayor's office

09:15 Speech by the Director-General, Department of Science & Technology - Phil Mjwara (DST)

09:30 Opening of the 11th CHPC Conference - Happy Sithole (CHPC)

09:45 Transforming Artificial Intelligence into Business Advantage - Sharad Gandhi (Market.Consult)
10:30 Break
Break
10:30 - 11:00
Room: De Bastille
11:00 I Chemistry & Health
I Chemistry & Health
11:00 - 12:30
Room: Satre
Contributions

11:00 Computational Modeling to support the development of biosensing devices - Krishna Bisetty (Department of Chemistry, Durban University of Technology, Durban)

11:30 Exploring chemical space using in silico studies to identify novel inhibitors of Acetylcholinesterase, a target for Alzheimer’s disease - Carl Johan van der Westhuizen (University of Pretoria)

11:50 Probing the catalytic mechanism of an antifibrotic copper metallodrug - Lizelle Lubbe (University of Cape Town)

12:10 Lead optimization: calculating relative binding free energies with FEP+ - Stephan Ehrlich (Schrodinger GmbH)
I
I
11:00 - 12:30
Room: De Voir
Contributions

11:00 Machine learning tools for visualising big data. - Amit Mishra (University of Cape Town)

11:30 Machine Learning in the Era of Data Intensive Astronomy - Russ Taylor (Inter-University Institute for Data Intensive Astronomy)

12:00 Will AI transform your research and software? - Kiernan Mike (Microsoft)
I
I
11:00 - 12:30
Contributions

11:00 MODELLING ADVANCED MATERIALS WITH HIGH PERFORMANCE COMPUTING - Richard Catlow (Department of Chemistry, University College London)

11:30 Tuning the electronic, magnetic and optical properties of 2D materials: Ab initio insights - Cecil Ouma (North West University)

11:50 Computational study of anatase TiO2 as an anode material energy storage devices - Mulatedzi Gandamipfa (University of Limpopo)

12:10 Effect of pressure on structural, mechanical, dynamical and electronic properties of ReSe2 :A theoretical investigation - Mahmoud Mahmoud (The University of the Witwatersrand)
I
I
11:00 - 12:30
Room: Voltaire
I
I
11:00 - 12:40
Room: Rendezvous
Contributions

11:00 Scientific Modeling of Storage System Reliability - Matthew Curry (Sandia National Laboratories)

11:25 Programmable Storage Systems - Carlos Maltzahn (University of California, Santa Cruz)

11:50 EMPRESS--Extensible Metadata PRovider for Extreme-scale Scientific Simulations - Jay Lofstead (Sandia National Laboratories)

12:15 HPC Storage – the two distinct challenges - Wolfgang Mertz (CTO HPC Dell EMC Isilon)
12:30 Lunch
Lunch
12:30 - 13:30
Room: De Bastille
13:30 II
II
13:30 - 15:00
Room: De Voir
Contributions

13:30 Computational Intelligence and Algorithmic Mechanism Design: an Application in Revenue Optimisation - Fulufhelo Nelwamondo (CSIR)

14:00 Intel HPC and AI Technologies - Aljeshi Ahmed (Intel Corporation)

14:30 Accelerating Big Data Processing and Associated Deep Learning on Modern HPC Clusters and Clouds - Xiaoyi Lu (The Ohio State University)
I
I
13:30 - 15:00
Room: Satre
Contributions

13:30 High Performance Computing at the South African Weather Service - Mary-Jane Bopape (South African Weather Service)

14:00 South African Record Rainfalls - Jan Vermeulen (South African Weather Service)

14:15 Modelling the variability of convection over East Rand South Africa - Sifiso Mbatha (South African Weather Service)

14:30 Computations on the CHPC: Evaluation of the COSMO model - patience tlangelani mulovhedzi (scientist)

14:45 Heatwaves in the future warmer climate of South Africa - Innocent Mbokodo (South African Weather Service)
II
II
13:30 - 15:00
Contributions

13:30 DENSITY FUNCTIONAL STUDY OF ELECTRONIC, OPTICAL AND ADSORPTION PROPERTIES DYE ON ANATASE AND BROOKITE TIO2 SURFACES FOR APPLICATION IN DYE SENSITIZED SOLAR CELLS - Eric Maluta (University of Venda)

14:00 Charge transport, interfacial interactions and synergistic mechanism in BiNbO4/MWO4 (M = Zn and Cd) heterostructures for hydrogen production: insights from a DFT+U study - Francis Opoku (Department of Applied Chemistry, University of Johannesburg)

14:20 STRUCTURE PROPERTY RELATIONSHIPS IN ORGANIC SOLAR CELLS MATERIALS - Sandile Mamba (UKZN)

14:40 Beyond Li-ion: Computational Modelling Studies on Stability of Li-S-Se System - Cliffton Masedi (CSIR/UL)
II
II
13:30 - 15:00
Room: Voltaire

15:00 Break
Break
15:00 - 15:30
Room: De Bastille

15:00 - 15:30
15:30 Vendor Crossfire
Vendor Crossfire
15:30 - 16:30
Room: Tres Sage
Contributions

15:30 2017 HPC Landscape and Technology Trends - Michael Feldman (TOP500.org)
18:00 Diamond Sponsor
Diamond Sponsor
18:00 - 18:45
Room: Tres Sage
Contributions

18:00 Intel Plenary TBA - Bill Magro (Intel)
18:45 Braai
Braai
18:45 - 21:00
Tuesday, 5 December 2017

08:00 Registration
Registration
08:00 - 09:00
Room: De Bastille
09:00 Plenary
Plenary
09:00 - 10:30
Room: Tres Sage
Contributions

09:00 The Demand for High Performance Computing in Kenya: Special Interest Groups as vehicles for promoting research collaboration - Meoli Kashorda (KENET)

09:45 Dramatic Changes for HPC Storage and IO - Peter Braam (-)
10:30 Break
Break
10:30 - 11:00
Room: De Bastille

10:30 - 11:00
Room: De Bastille
11:00 II Chemistry & Health
II Chemistry & Health
11:00 - 12:30
Room: Martells
Contributions

11:00 Molecular modelling of ligands, receptors and enzymes for in silico drug discovery - Tahir Pillay (University of Pretoria)

11:30 Using docking and molecular dynamics to design potent and selective anticancer, anti-osteoclastogenic and anti-malarial compounds - Andre Stander (University of Pretoria)

11:50 The identification of highly potent peptide scaffolds for the treatment of hormone resistant prostate cancer - Lester Sigauke (Rhodes University)

12:10 The enzymatic mechanism of Human Immunodeficiency Virus type 1 (HIV-1) protease: are we there yet? - Monsurat Motunrayo Lawal (UKZN)
II
II
11:00 - 12:40
Room: Satre
Contributions

11:00 Ocean-biogeochemical model sensitivity in the Southern Ocean towards the development of the earth system model, CSIR-VR-ESM - Nicolette Chang (CSIR)

11:30 Prospects for improving coastal modelling in the Benguela region - Thulwaneng Mashifane (South African Environmental Observation Network)

11:50 Mechanisms of the Sea-Air CO2 Flux Seasonal Cycle biases in CMIP5 Earth Systems Models in the Southern Ocean - Precious Mongwe (CSIR NRE)

12:05 Modelling the low frequency variability of the Indian Ocean. - Mthetho Sovara (CHPC/UCT/CSIR)

12:20 Understanding rainfall distribution over the Drakensberg Mountain Range under weak synoptic conditions. - Ridick Roland TAKONG (University of Cape Town)
I: Techniques
I: Techniques
11:00 - 12:30
Room: Tres Sage
Contributions

11:00 Accelerating the 3-D FFT using a heterogeneous FPGA architecture - Matthew Anderson (Indiana University)

11:25 Unconventional use of Intel XeonPHI Knights Landing - Antonio Cisternino (University of Pisa)

11:50 Understanding and Controlling Processor Affinity - Milfeld Kent (TACC)

12:15 CODE-RADE offloading software building from sites. - Sean Murray (CHPC, CSIR)
III
III
11:00 - 12:30
Contributions

11:00 Computational modeling as a complementary and predictive tool in materials science research - George Amolo (Technical University of Kenya)

11:20 Spin-transfer torque field switching of magnetization in vertically-stacked multilayers - Aniekan Ukpong (UKZN)

11:40 Phase diagram for the adsorption of oxygen and water on Pt(100) and Pt(111) - Pierre Cilliers (Catalysis Insititute, Department of Chemical Engineering, University of Cape Town)

12:00 DMol3/COSMO-RS Prediction of Aqueous Solubility and Reactivity of Selected Azo Dyes: Effect of Global Orbital Cut-off and COSMO Segment Variation - Olaide Wahab (Department of Applied Chemistry, University of Johannesburg, P. O. Box 17011, Doornfontein Campus, 2028, Johannesburg, South Africa)
I
I
11:00 - 12:30
Room: Rendezvous
Contributions

11:00 Expanding the borders of Nelson Mandela University – Strategic partnerships to enable high speed university connectivity in Nelson Mandela Bay - Creswell Du Preez (Nelson Mandela University)

11:30 TVET Connectivity Project - Arno Hart (SABEN)

12:00 An Assessment of the Maturity of the SA NREN - Leon Staphorst (Director: SANReN)
III
III
11:00 - 12:30
Room: Voltaire

12:30 Lunch
Lunch
12:30 - 13:30
Room: De Bastille
13:30 III
III
13:30 - 15:00
Room: Martells
Contributions

13:30 Computational chemistry methods in understanding the properties of porous material - Catharine Esterhuysen (Department of Chemistry and Poymer Science, University of Stellenbosch)

14:00 Can we reach the heaven of chemical accuracy by climbing Jacob’s Ladder? A DFT validation study for Non-heme Iron complexes - Adedapo Adeyinka (Chemical Resource Beneficiation Focus Area, Northwest University Potchefstroom Campus)

14:20 Molecular modelling of lanthanide(III) chloride complexes with the nitrogen ligand DPA: AIM/NCI analysis and ligand conformational search - Cameron Matthews (Nelson Mandela University)

14:40 A DFT study of the ring opening mechanism of tetraethyl-2-aryl-1,2-epoxygembisphosphonates - Thishana Singh (DUT)
III
III
13:30 - 15:00
Room: De Voir
Contributions

13:30 Deep Learning: Research Directions and Upcoming Challenges - Davide Bacciu (University of Pisa)

14:00 Applications of machine learning: Developing natural language processing technology for South Africa's official languages - Febe de Wet (Stellenbosch University)

14:20 Learning image interest and saliency from pairwise image comparisons - Michael Burke (Council for scientific and industrial research/ University of Witwatersrand)

14:40 Machine Learning Based Bitcoin Price Prediction - Matthew Finlayson (Student)
III
III
13:30 - 15:00
Room: Satre
Contributions

13:30 Numerical modeling of transients in the solar modulation of astroparticles - Marius Potgieter (North-West University)

14:00 Detailed projections of future climate change over Africa: the Variable Resolution Earth System Model and supercomputing on the CHPC Lengau cluster - Francois Engelbrecht (CSIR)

14:20 Evaluation of Soil Moisture in the Coupled CCAM-CABLE Model over South Africa Using In-Situ and ESA CCI Satellite Observations - Floyd Khosa (CSIR)

14:40 A high performance computing approach to cosmic-ray modulation. - Katlego Moloto (NWU)
II: Technology
II: Technology
13:30 - 15:00
Room: Tres Sage
Contributions

13:30 Enabling The Era of Data-Centric HPC - Yossi Avni (Mellanox Technologies)

14:00 Striving to the End-User HPC Sweet Spot: Altair Perspective - Ernst Burger (Altair Engineering S.A. (Pty) Ltd)

14:30 Trends in systems and how to get efficient performance - Martin Hilgeman (Dell EMC)
II
II
13:30 - 15:00
Contributions

13:30 Testing and Training Cybersecurity using a virtual platform - Aubrey Labuschagne (CSIR) Joey Jansen van Vuuren (CSIR)

14:00 Your DNS, My DNS - National risk and DNS infrastructure - Barry Irwin (Rhodes University)

14:30 Innovation in the Network and Security Space - Andrew Wilson (LucidView)
IV
IV
13:30 - 15:00
Room: Voltaire

15:00 Break
Break
15:00 - 15:30
Room: De Bastille

Poster
Poster
15:00 - 15:30
Room: De Bastille

15:30

15:30 - 17:00
Room: Tres Sage

15:30 - 17:00
Room: Martells

V
V
15:30 - 16:30
Room: Voltaire
Wednesday, 6 December 2017

08:00 Registration
Registration
08:00 - 09:00
Room: De Bastille
09:00 Plenary
Plenary
09:00 - 10:30
Contributions

09:00 Progress on The SADC Cyberinfrastructure Framework: Supporting Open Data and Open Science in the region - Tshiamo Motshegwa (University Of Botswana)

09:45 The three big challenges scientists are confronted with in today’s data driven research – data, intelligence and interaction. - Kiernan Mike (Microsoft)
10:30 Break
Break
10:30 - 11:00
Room: De Bastille

Poster
Poster
10:30 - 11:00
Room: De Bastille
11:00 I
I
11:00 - 12:30
Room: Satre
Contributions

11:00 H3ABioNet –enabling bioinformatics and big data research in Africa - Nicola Mulder (University of Cape Town)

11:30 Bioinformatics gone Wild! - Morne Du Plessis (National Zoological Gardens of South Africa)

12:00 Investigation of the interaction between selected divalent cations and the novel Schistosoma mansoni Universal stress protein G4LZI3. - Priscilla Masamba (University of Zululand)
I
I
11:00 - 12:30
Room: Voltaire
Contributions

11:00 Computational Fluid Dynamics in Renewable Energy and High-Speed Transport - Ken Craig (Professor)

11:30 Performance Analysis of an HPC Implementation for Large-Scale Propagation Prediction - Johan Havenga (North-West University)

11:50 Computational Aeroacoustic Modelling Using Hybrid RANS/LES Methods With Modified Acoustic Analogies - Zamashobane Zama (University of Cape Town)
I
I
11:00 - 12:30
Room: Rendezvous
Contributions

11:00 Best Practices… No, Good Enough Practices, for Building an eResearch enabled Institution - The NWU eResearch Story - Anelda Van der Walt (NWU/Talarify)

11:30 Libraries enabling Open Data: UCTs new Institutional Data Repository - Niklas Zimmer (University of Cape Town)

11:55 Towards A National Research Data Management Strategy for South African Universities - Dale Peters (UCT) Mark Hahnel (figshare)

12:20 10 Minutes Q&A
I
I
11:00 - 12:30
Room: De Voir
Contributions

11:00 Overview of HPC course and textbook
Material Science
Material Science
11:00 - 12:30
Contributions

11:00 Limits of Langmuir - Eric van Steen (Catalysis Insititute, Department of Chemical Engineering, University of Cape Town)

11:30 Validation of the OSCAR-5 Code System against Experimental Data on Fuel Burnup and Material Activation in Research Reactors - Francois van Heerden (Necsa)

11:50 ELSI: A unified software interface for Kohn-Sham electronic structure solvers - Victor Yu (Duke University)

12:10 Computational and experimental study on heats of adsorption of MBT, MBO and MBI onto pyrite mineral surfaces - Peace Mkhonto (University of Limpopo (MMC))
12:30 Lunch
Lunch
12:30 - 13:30
Room: De Bastille
13:30 II
II
13:30 - 15:00
Room: Satre
Contributions

13:30 Computation and the future of biological research - Fourie Joubert (University of Pretoria)

14:00 An Integrative Approach to Generating a Reference Transcriptome for Sugarcane - Robyn Jacob (South African Sugarcane Research Institute)

14:20 In silico identification and structural bioinformatics of druggable protein targets in Schistosoma Species - Raphael Taiwo Aruleba (University of Zululand)
Chemistry
Chemistry
13:30 - 15:00
Room: Martells
Contributions

13:30 DFT for isomers in solution, redox potentials, transition states and favored reaction products - Karel von Eschwege (University of the Free State)

13:50 FAMSEC-based insight on the chemical nature of the XH...HY (X,Y = C,N) intramolecular interactions - Ignacy Cukrowski (University of Pretoria)

14:10 The degradation of phosphate derived ligands in hydrometallurgical solvent extraction - Daniel Jansen van Vuuren (North-West University)

14:30 A DFT study of the ODH of n-hexane over isolated H3VO4 and H4V2O7 - Nkululeko Damoyi (Mangosuthu University of Technology)
II
II
13:30 - 15:00
Room: Voltaire
Contributions

13:30 Modelling of Multiphase Flow in Process Equipment: The Trade-off between Accuracy and Computational Efficiency - Muaaz Bhamjee (University of Johannesburg)

14:00 Computational modelling of furnace tapholes – a case study in life at the interface between academic and industrial research - Markus Erwee (Mintek) Quinn Reynolds (Mintek)

14:30 Adjusting empirical relationships in a turbulence model - Gareth Erfort (Stellenbosch University)
II
II
13:30 - 15:00
Room: Rendezvous
Contributions

13:30 A next generation institutional repository for ALL South African research - Mark Hahnel (figshare)

13:55 What infrastructure is necessary for successful research data management (RDM) at universities? - Heila Pienaar (University of Pretoria)

14:20 Incentives driving data sharing: an African perspective - Ina Smith (Academy of Science of South Africa (ASSAf))

14:45 10 Minutes Q&A
II
II
13:30 - 15:00
Room: De Voir
Contributions

13:30 HPC Topics in African University Courses
15:00 Break
Break
15:00 - 15:30
Room: De Bastille

Poster
Poster
15:00 - 15:30
Room: De Bastille
15:30 Panel Discussion
Panel Discussion
15:30 - 16:30
Room: Rendezvous
Contributions

15:30 Panel Discussion: Making Data Sharing Work - Tshiamo Motshegwa (University Of Botswana)
15:30 - 16:30
Room: De Voir
Contributions

15:30 Women in High Performance Computing in South Africa - Regina Maphanga (CSIR)
18:00 Plenary 7
Plenary 7
18:00 - 18:45
Room: Tres Sage Plenary Hall
Contributions

18:00 The Dawning of the Neo-Digital Age in the Era of Nano-Scale Technology - Thomas Sterling (Indiana University)
18:45 Prize-Giving
Prize-Giving
18:45 - 19:45
Room: Tres Sage Plenary hall
Contributions

18:45 Poster Awards - Happy Sithole (CHPC)

18:55 Student Cyber Security Challenge Awards - Renier van Heerden (SANReN, CSIR)

19:10 Student Cluster Competition Awards - Happy Sithole (CHPC)
19:45 Cocktails
Cocktails
19:45 - 21:00
Thursday, 7 December 2017

08:00 Registration
Registration
08:00 - 09:00
Room: De Bastille
09:00
09:00 - 12:30
Room: De Voir
Contributions

09:00 CHPC Industry Engagement Meeting - Werner Janse Van Rensburg (CHPC)
09:00 - 17:00
Room: Satre
Contributions

09:00 OpenPOWER Workshop - Ganesan Narayanasamy (TECHNOLOGY leader)
09:00 - 17:00
Room: Voltaire
Contributions

09:00 HPC configuration management using Puppet 5 - Charl Möller (University of Stellenbosch)
09:00 - 12:30
Room: Rendezvous
Contributions

09:00 Introduction to Parallel Computing with OpenMP - Milfeld Kent (TACC)
09:00 - 12:30
Room: Martells

12:30 Lunch
Lunch
12:30 - 13:30
Room: De Bastille

Lunch break
Lunch break
12:30 - 13:30
Room: De Bastille
13:30
13:30 - 17:00
Room: Martells
Contributions

13:30 Setting Up Basic Molecular Dynamics (MD) Calculations at CHPC Using DL_POLY Code” - Cliffton Masedi (CSIR/CHPC) Raesibe Sylvia Ledwaba (University of Limpopo)
13:30 - 16:30
Room: De Voir
Contributions

13:30 CHPC Induction Mini-course - Kevin Colville (CHPC)
13:30 - 17:00
Room: Rendezvous
Contributions

13:30 Using the Open Source CFD GUI in FreeCAD - Johan Heyns (CSIR)