EMC: A hands-on example on how to use EMC’s workflow engine

The need for producing reliable data on a large scale becomes more and more prevalent in the day and age of ever expanding computational capacity. This data can be produced by means of molecular dynamics packages like LAMMPS. The caveat though is how to create correct input configurations in a structured manner. Also, the data produced by molecular dynamics applications normally requires post-processing. EMC offers a workflow, which for a large part converts the complexity of creation of submission and post-processing scripts from the user by means of a front-end scripting approach. This approach dramatically simplifies the creation and submission of large sets of simulations and also introduces a unified way of organizing and storing resulting data. It this break-out session I intend to demonstrate the EMC workflow by means of an example for calculating the glass transition temperature for atactic polypropylene and atactic polystyrene. Attendees can check out the example at the newest installment of EMC at https://montecarlo.sourceforge.net (v9.4.4 August 1, 2023) under ./v9.4.4/examples/tutorial/t_glass. Some other tutorials are available as well and can be presented at the attendees’ request. As last part of the hour I would like to offer an open question round.