About this webinar
Predicting density, viscosity, ionic conductivity, diffusivity and transference number for a liquid formulation is a classical molecular dynamics problem. The method is established, but force field choice, charge scaling, box size, replica count, equilibration and sampling length all decide whether a result is usable. That setup cost is what keeps simulation out of most experimental R&D workflows.
Compular Lab automates the chain, from a composition written the way it would appear in a lab notebook through to analysed results. Until now it has run only on Compular’s managed cloud. A new desktop client for macOS and Linux submits the same workflows to a Slurm cluster you control, including EuroHPC systems.
This session is a live demo workshop. After a short introduction to the method, we work through the full path on screen: installing the client, configuring a EuroHPC target, defining a formulation, submitting a bulk Molecular Dynamics (MD) simulation workflow with LAMMPS, and extracting transport properties from the trajectory.
We will cover:
- Installing the Compular Lab desktop client on macOS and Linux
- Configuring a EuroHPC target: account, partition, scratch, containers and Slurm submission
- Parameterisation with clasical force fields (OPLS-AA), including charge scaling for concentrated electrolytes
- Transport properties and dynamic cluster speciation using CHAMPION analysis of MD trajectories
- Sizing a campaign on HPC hardware: node counts, core counts, parallel efficiency
- Continuum cell modelling with PyBaMM using the MD-derived properties
- Accesing compute time through EuroHPC
Who is the webinar for
This webinar is intended for:
- Experimental R&D scientists and formulation chemists in electrolytes, electrochemistry, chemicals or polymers
- Computational chemists and materials scientists running classical MD
- Battery and energy storage developers working on electrolytes, additives or cell model parameterisation
- HPC support staff and research software engineers
- Industrial users with on-premises HPC
Key takeaways
By the end of this webinar, participants will:
- Be able to install the Compular Lab desktop client and configure it against a Slurm cluster, including EuroHPC systems
- Know what Classical Force Fields give you for liquid formulations, and where they break down
- Understand how transport properties are extracted from MD trajectories
- Have seen the full path from formulation input to extracted property on a EuroHPC allocation
- Be able to size a bulk MD campaign against node-hours, wall-clock time and error bars
- See how MD-derived properties feed a PyBaMM cell model
- Know which EuroHPC access route to apply for
Speaker and moderator
- Harish Gudla (Compular)
- Yonglei Wang/Wei Li (ENCCS/LiU)
For any questions contact us at training@enccs.se
Registration and zoom link
Register by visiting this link Google Form
More events & contact
Check out more upcoming events from ENCCS and our European network at HERE, as well as available ENCCS lesson materials, suitable also for self-learning.
For questions regarding this workshop or general questions about ENNCS training events, please contact training@enccs.se
Schedules can change!
To ensure that everyone has the opportunity to participate, we kindly request that you let us know as soon as possible if you are unable to attend an event after registering.
Please send us an email at training@enccs.se to cancel your attendance.
We understand things can change, but repeated cancellations without notice may unfortunately result in your name being removed from future event registration lists.
Regulations
This training is intended for users established in the European Union or a country associated with Horizon 2020. You can read more about the countries associated with Horizon2020 HERE.