VECMAtk Example Scenarios

Refugee movement modelling (FabFlee example)

• Team: Derek, Hamid, Robin

We will focus on the Mali scenario, which recently has been ported to be used with CSV files. The tutorial will encompass the following aspects:

1. Running a single validation test, and plotting the result.
2. Running an ensemble simulation, varying a single parameter, and obtaining the change of error over the spectrum.
3. Running a test cyclic multiscale ensemble simulation, varying the number of refugees that are emerging from the microscale model (non-intrusive UQ).
4. (optional). Running an ensemble validation simulation, using a trivial model for uncertainty on the input data.

End-to-end FabMD + EasyVVUQ example

• Team: Robbie, Robin, Derek

Running a typical ensemble of simulations using LAMMPS.

1. Use the LAMMPS peptide example as a starting point
2. EasyVVUQ to create an ensemble of starting configurations, by changing the initial atomic velocities
3. Short LAMMPS run to calculate solvent-peptide interaction energy
4. EasyVVUQ aggregate energies, calculate average and variance, (plot?)

End-to-end Fusion example

• Team: Robin, Jalal, Dave, Bartek

End-to-end FabUQCampaign example

• Derek, Wouter, Dave