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Connecting to ARCHER2 and transferring data
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ARCHER2’s login address is login.archer2.ac.uk.
You have to change the default text password the first time you log in
MFA is mandatory in ARCHER2
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Welcome
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We should all understand and follow the [ARCHER2 Code of Conduct][archer2-tcoc] to ensure this course is conducted in the best teaching environment.
The course will be flexible to best meet the learning needs of the attendees.
Feedback is an essential part of our training to allow us to continue to improve and make sure the course is as useful as possible to attendees.
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Measuring and improving LAMMPS performance
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LAMMPS offers a number of built in methods to improve performance.
It is important to spend some time understanding your system and considering its performance.
Where possible, always run a quick benchmark of your system before setting up a large run.
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Measuring and improving LAMMPS performance
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LAMMPS offers a number of built in methods to improve performance.
It is important to spend some time understanding your system and considering its performance.
Where possible, always run a quick benchmark of your system before setting up a large run.
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Post-simulation analysis
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The LAMMPS rerun command is very powerful and can have many uses.
However, this command is limited to the information that is fed into it – it can be used to extract information from an existing simulation trajectory but it is not a new simulation.
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Replica exchange
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Choose the temperature scale carefully.
Check the acceptance ratios and replica traversal.
Make sure you reorder the trajectories before analysing.
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Compiling LAMMPS and using it with Python
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Compiling LAMMPS with CMake is easy and quick on ARCHER2
Running LAMMPS through Python can have certain advantages.
However, finding the root cause of problems when things go wrong is harder to do when running LAMMPS through Python rather than through a LAMMPS executable.
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Next steps
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The LAMMPS manual is very easy to understand and provides a number of useful resources for learning about LAMMPS.
You will retain access to ARCHER2 for a while – please make use of it to test LAMMPS more.
You can get access to ARCHER2 resources via a number of different routes.
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