CSE Reports and Case Studies
This section contains reports from completed distributed CSE projects along with other miscellaneous technical reports
produced by the CSE team following shorter periods of activity with users' codes. There are also examples of dCSE case studies including user
comments on how the performance and efficiency of their codes have been improved by the help of
dCSE support.
Distributed CSE Success Stories
Distributed CSE Reports
- Bands parallelism in CASTEP Keywords: Parallel matrix diagonalisation, ScaLAPACK, FFTW
- NEMO on HECToR Keywords: I/O improvement, netCDF 4.0, HDF5
- CP2K Keywords: Load balancing, FFT performance optimisation, Compiler comparison
- CASINO Keywords: Hybrid OpenMP / MPI, System V shared memory, I/O improvement
- GloMAP Part 1 Keywords: Compiler optimisation, Memory striding, Loop ordering, Profiling
- Porting OpenFOAM to HECToR Keywords: Dynamic libraries, C++, Optimum cores
- Citcom Keywords: Multigrid, C, Mesh Refinement
- Scaling the EBL Turbulence Application to Thousands of Cores Keywords: FFT, Spectral, 2-D domain decomposition
- Future Proof Parallelism for Electron-Atom Scattering Codes with PRMAT Keywords: Sub-task management, Load balancing, Optimization, Multi-core, Fortran 2003
- WRF code Optimisation for Meso-scale Process Studies (WOMPS) Keywords: Cache Optimisation, I/O improvement, Hybrid OpenMP / MPI
- Efficient Massively-Parallel Tools for the Study of Catalytic Chemistry with ChemShell Keywords: Task farming, Tcl, Parallel numerical optimisation
- Fluidity-ICOM: High Performance Computing Driven Software Development for Next-Generation Modelling of the Worlds Oceans Keywords: PETSc, Unstructured Mesh, Adaptivity, Proļ¬ling, Mesh Optimisation, Parallel I/O
- Optimisation of the Input and Output (I/O) in DL_POLY_3 Keywords: Molecular Dynamics, Domain decomposition, Performance, Parallel I/O, netCDF
- Hybrid Time-Dependent Density Functional Theory in CASTEP Part 1 Keywords: Eigensolver, ARPACK, Multi-core Scalability
- Hybrid Time-Dependent Density Functional Theory in CASTEP Part 2 Keywords: Geometry optimisation, Excited state forces, Modular code
- Massive Remote Batch Visualizer (Porting AVS/Express to HECToR) Keywords: Visualization, Image compositing, AVS/Express
- Upgrading the FFTs in GS2 Keywords: FFTW2/3, SSE instructions, Indirect addressing
- Performance Optimizations for CARP Keywords: PETSc, Unstructured decomposition, Adaptivity, Preconditioning, Mesh optimisation
- Improving the scalability of CP2K on multi-core systems Keywords: Compiler comparison, Hybrid OpenMP / MPI, FFTW
- SPRINTing with HECToR Keywords: Computational statistics, Bioinformatics, R, Correlation, Permutation
- Improving 3D FFT performance in GWW Keywords: Quantum Espresso, GWW, 3D FFT, Pencil decomposition
- Parallelisation of CABARET Keywords: Unstructured Mesh, Compressible CFD, Hybrid OpenMP / MPI
- Direct Numerical Simulations (DNS) of Turbulent Fluid Flows Keywords: Incompressible CFD, Domain decomposition, FFT, System V shared memory
- Metal CONQUEST Keywords: ScaLAPACK, Matrix diagonalisation, K-point parallelism
- Implementation of established algorithms to extend HELIUM Keywords: Scalable code, Hybrid OpenMP / MPI, Many-core
- Micromagnetic modelling of naturally occurring magnetic mineral systems Keywords: PETSc, Sparse matrix construction, Unstructured
- Implementing dynamic load balancing and rigid body dynamics within DL_POLY_3 Keywords: Molecular Dynamics, Dynamic load balancing, Static domain decomposition
- Optimising the performance of the VASP code on HECToR Keywords: Ab initio electronic structure calculations, Collective communications, k-point parallelism
- HECToR enabled Step Change in Turbulent Multiphase Combustion Simulations Keywords: Direct Numerical Simulations, Mixed mode parallelism, Parallel I/O
- Improvements for multi-core performance and domain choice within DL_POLY_4 Keywords: Molecular Dynamics, Code optimisation, FFT, Domain decomposition
- Optimization of the MPI parallel RMT code for HECToR and likely successors Keywords: Red-black load balancing, Finite-differencing, Numerical integration
- A New CASTEP and ONETEP Geometry Optimiser Keywords: Non-linear Optimization, Memory scaling, DFT Geometry Optimization, L-BFGS
- Porting and Optimisation of Code_Saturne on HECToR Keywords: Mesh partitioning, Metis, ParMetis, PT-Scotch, Zoltan
- Implementation of a Divide and Conquer Strategy for the Materials Modelling Code CRYSTAL Keywords: Linear scaling DFT, Multipole expansion, Task farming
- CP2K - Sparse Linear Algebra on 1000s of cores Keywords: Block Compressed Sparse Row, Sparse matrix-matrix multiplication, Mixed-mode
- Improving Load Balancing and Parallel Partitioning in Fluidity Keywords: Adaptive partitioning, Dynamic load balancing, Unstructured decomposition
- RMT for High Harmonic Generation Keywords: Scalable code, Finite-differencing, Numerical integration
Case Study CSE Reports
- How to make best use of the AMD Interlagos processor Keywords: HECToR Phase 3, Interlagos, Bulldozer, Benchmarks
- Optimising Combustion Code SoFTaR Keywords: Optimisation, global transposition, domain decomposition
- HECToR Fortran Compiler Performance Comparison Keywords: Cray, GNU, Intel, PGI, Pathscale
- CASTEP Quad Core Benchmarking and Optimisation Addendum to bandblocking Keywords: System V shared memory, FFT transpose, bandblocking
- Optimising HYPO4D on the X2 vector machine Keywords: Optimisation, Cray X2, vectorisation, Lattice Boltzmann
- Benchmarking CASTEP 4.3 on the X2 vector machine Keywords: Porting, benchmarking, profiling
- CSE optimisation and scaling advice for a CFD code Keywords: Compiler comparison, optimisation
- Guide to Partitioning Unstructured Meshes for Parallel Computing Keywords: Decomposition, efficient communication
For a list of current
dCSE projects that are under contract and/or underway please
see
here
