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