Verification of graph-based clustering algorithm

Implementation of compact-tension, dogbone (from mesh file or from regular cuboid) and drop-weight test simulations to validate the clustering algorithm relying on splines for dimensionality reduction and graphs for maximum number of MD simulations removal.

The validation can be performed in two steps:

• Replacing MD simulations with a constitutive model approximation of the stress (Hooke's law, or RNN-based surrogate for example) to predict stresses. Based on the number of independent stress evaluations (usually performed via MD simulations), and assuming a theoretical distribution of the CPU resources required by one MD simulation, one can predict the speed-up or the computational cost reduction enabled by the clustering algorithm. Such method is ideal for simulations on large meshes (dogbone_file3D, compact, dropweight_cuboid).
• Once the theoretical computational cost reduction is assessed, one can perform a real multiscale simulation embedding FE coupled with MD to assess the real computational cost reduction enabled by the clustering algorithm. This is meant to be performed on a single case (e.g. dogbone_cuboid)

Input files featuring SCEMa configuration file (.json), FE meshes (.msh) and molecular data (.lammpstrj, .bin, etc...) can be found in the tarball named inputs_validation_clustering_ARCHER_04.2020.tar.gz.