SHAPE Project Scienomics Development of Chameleon Monte Carlo code for HPC: Toward Realistic Modelling of Complex Composite Systems

Scienomics is developing Chameleon (Chain Altering Monte-Carlo) to perform Monte-Carlo (MC) simulations of several types of chemical systems such as polymers, nanomaterials or composite materials. Realistic modelling of materials requires that the systems are large enough to get reliable results for the properties computed. Chameleon uses an all-atoms model meaning that the number of interactions needed to compute the physical properties, hence the computational resources, increases fast as the number of atoms in the system increases. In this project the work of Scienomics and IDRIS engineers allowed Chameleon to treat larger systems faster thanks to a dramatic improvement of serial and parallel performances.