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Welcome
Who we are: Introducing BioExcel, PRACE, and EPCC training
LECTURE: High-Performance Computing (HPC)
PRACTICAL: Connecting to ARCHER2 and transferring data
BREAK
LECTURE: HPC Architectures [pre-recorded]
PRACTICAL: Overview of the ARCHER2 system and modules
LUNCH
LECTURE: Batch systems and parallel application launchers [pre-recorded]
PRACTICAL: Batch Systems and ARCHER2 Slurm Scheduler
BREAK
LECTURE: Parallel Computing Patterns
PRACTICAL: HMMER (1 of 2)
REVIEW: Review of Day 1
Welcome
LECTURE: Measuring Parallel Performance
PRACTICAL: HMMER (2 of 2)
BREAK
LECTURE: Computational Building Blocks: Software
LECTURE: Computational Building Blocks: Hardware
LUNCH
PRACTICAL: Benchmarking Molecular Dynamics Performance Using GROMACS 1
LECTURE: Parallel Programming Models
BREAK
PRACTICAL: Benchmarking Molecular Dynamics Using GROMACS 2
LECTURE: Compiling software: from source code to executable
REVIEW: Review of Day 2
Welcome
PRACTICAL: Benchmarking Molecular Dynamics Using GROMACS 3
LECTURE: Pipelines and Workflows
BREAK
PRACTICAL: QM/MM simulations with CP2K
LUNCH
LECTURE: The future of HPC
PRACTICAL: QM/MM Simulations Using CP2K 2
BREAK
LECTURE: The HPC landscape in the EU and UK
REVIEW: Course review and where next?
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