Name: PRACE Autumn School 2018 - HPC for Engineering and Chemistry
Start: 2018-09-24T08:00:00+02:00
End: 2018-09-26T19:00:00+02:00
Location: University of Ljubljana

PRACE Autumn School 2018 - HPC for Engineering and Chemistry

from Monday, September 24, 2018 (8:00 AM) to Wednesday, September 26, 2018 (7:00 PM)

Monday, September 24, 2018

8:00 AM Registration
Registration
8:00 AM - 8:30 AM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17
8:30 AM Welcome address - Jože Duhovnik (PRACE MB member for Slovenia) Janez Povh (University of Ljubljana, ULFME)
Welcome address
- Jože Duhovnik (PRACE MB member for Slovenia)
- Janez Povh (University of Ljubljana, ULFME)
8:30 AM - 8:45 AM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17
8:45 AM

8:45 AM - 9:30 AM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17
9:30 AM Parallel Computing - Caspar van Leeuwen (SURFsara)
Parallel Computing
- Caspar van Leeuwen (SURFsara)
9:30 AM - 10:30 AM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17 This course will treat - the merits and limits of parallel programming - different parallel programming models (e.g. task and data parallelism) - the differences between shared and distributed memory systems
10:30 AM Coffee break
Coffee break
10:30 AM - 11:00 AM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17
11:00 AM OpenMP - Caspar van Leeuwen (SURFSara)
OpenMP
- Caspar van Leeuwen (SURFSara)
11:00 AM - 12:15 PM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17 OpenMP is a widely used standard for parallel programming in C/C++/Fortran on shared memory systems. This course will introduce some basic parallelization and work sharing constructs available in OpenMP and provides hands-on examples to the participants. The goal is to teach participants how multithreading can be used for parallel computation and to provide them with a starting point from which they can develop their OpenMP knowledge.
12:15 PM Lunch
Lunch
12:15 PM - 1:15 PM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17
1:15 PM MPI - Caspar van Leeuwen (SURFsara)
MPI
- Caspar van Leeuwen (SURFsara)
1:15 PM - 3:30 PM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17 This course will introduce the basic concepts of MPI. The most commonly used routines for sending, receiving, and aggregating data will be explained using hands-on examples. The goal is to provide participants with a starting point from which they can develop their MPI knowledge, and/or to provide background knowledge for participants using HPC applications that rely on MPI for their communication.
Tuesday, September 25, 2018
8:30 AM An introduction to Finite Element, Boundary Element, and Meshless Methods - with applications in heat transfer and fluid flow - Alain Kassab (University of Central Florida, Orlando, Florida)
An introduction to Finite Element, Boundary Element, and Meshless Methods - with applications in heat transfer and fluid flow
- Alain Kassab (University of Central Florida, Orlando, Florida)
8:30 AM - 12:00 PM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17 This course presents the Finite Element Method (FEM), Boundary Element Method (BEM) and Meshless Methods (MEM) within a unified framework of the method of weighted residuals (MWR). The course begins by introducing the MWR and one dimensional applications of all three methods as well as finite difference and finite volume methods. The basic fundamentals of the finite element method are then developed using simple examples in heat transfer. Particular attention is given to the development of the discrete set of algebraic equations, beginning with simple one-dimensional problems, illustrating the principles of automated generation of finite elements via Gauss quadratures and body-fitted coordinates, the loading matrix, and continuing to two- and three-dimensional elements. Once these principles are established, the concept of boundary element methods are then introduced. The relation of the BEM to the Green’s function approach for the analytical solution of partial differential equations is presented. The advantage of the BEM in reducing the dimensionality of a problem is demonstrated along with applications to problems with infinite domain boundaries. The boundary element technique is a natural extension of the finite element method, and this becomes greatly appreciated by users. The BEM is developed to 2 and 3D problems, symmetric and non-symmetric solvers iterative solvers are presented along with applications in heat transfer and inverse problems. Finally, meshless methods are developed. Here, the focus is on radial basis function (RBF) based meshless formulation in strong form. The method is simple to grasp, and simple to implement. The power of the method is becoming more appreciated with time. The meshless method has been shown to yield solutions with accuracies comparable to finite element methods employing an extensive number of elements, yet requiring no mesh (or connectivity of nodes). We have used it for structural analysis, fluid flow, heat transfer, environmental transport, and various biomedical applications. Ref: Darrell W. Pepper (University of Nevada Las Vegas), Alain J. Kassab (University of Central Florida), Eduardo A. Divo (Embry-Riddle Aeronautical University), An introduction to finite element, boundary element, and meshless methods with applications to heat transfer and fluid, American Society of Mechanical Engineers (ASME), New York, New York, USA, 2014.
10:00 AM Coffee break
Coffee break
10:00 AM - 10:30 AM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17

12:00 PM Lunch
Lunch
12:00 PM - 1:15 PM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17
1:15 PM Nanofludics - Jens H. Walther
Nanofludics
- Jens H. Walther
1:15 PM - 1:45 PM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17
1:45 PM Hands-on tutorial on Molecular dynamics and Computational fluid dynamics for nanofluidics - Jens H. Walther
Hands-on tutorial on Molecular dynamics and Computational fluid dynamics for nanofluidics
- Jens H. Walther
1:45 PM - 2:45 PM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17
2:45 PM Coffee break
Coffee break
2:45 PM - 3:00 PM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17
3:00 PM Conjugate heat transfer and proper orthogonal decomposition - Alain Kassab (University of Central Florida, Orlando, Florida)
Conjugate heat transfer and proper orthogonal decomposition
- Alain Kassab (University of Central Florida, Orlando, Florida)
3:00 PM - 3:45 PM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17
Wednesday, September 26, 2018
8:30 AM
8:30 AM - 5:00 PM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17
Contributions

8:30 AM Quantum methods - Jernej Stare (KI)

9:15 AM Classical and ab-initio molecular dynamics - Franci Merzel (KI)

10:30 AM QM/MM - Milan Hodošček (KI)

11:00 AM Multiscale modeling & simulation - Matej Praprotnik

11:30 AM Hands-on tutorial on Molecular dynamics - Milan Hodošček (KI)

1:15 PM Hands-on tutorial on Quatum methods (Gaussian, cpmd...) - Jernej Stare (KI)

2:50 PM Hands-on tutorial on Espresso++ - Jurij Sablić (KI)
8:30 AM - 3:45 PM
Room: Lecture room IV/2 and computing rooms II/5, III/1, N17
Contributions

8:30 AM Multiscale CFD modeling for congential heart disease - Alain Kassab (U. Florida)

9:15 AM Multiscale CFD modeling for left ventricular assist device - Alain Kassab (U. Florida)

10:25 AM Introduction to OpenFoam - Aleksander Grm (University of Ljubljana, FPP)

1:15 PM Hands-on tutorial on solving engineering problems with OpenFoam - Aleksander Grm (University of Ljubljana)

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