HECToR

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 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, Profiling, 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 Keywords: Eigensolver, ARPACK, Multi-core Scalability
• 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

Case Study CSE Reports

• 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

Distributed CSE Success Stories

• HECToR dCSE Team Quadruples Speed and Enhances Scalability of Key Materials Science Code - CASTEP
• HECToR dCSE Team Enhances Speed and I/O Performance of Oceanography Code - NEMO
• HECToR dCSE Team Quadruple Performance of Quantum Monte-Carlo Application - CASINO
• HECToR dCSE Team Enhance Speed and Scalability of Materials Science Simulations – CP2K
• HECToR dCSE Team Enhance Performance of Atmospheric Chemistry Simulations – GLOMAP/TOMCAT

For a list of current dCSE projects that are under contract and/or underway please see here