PERMIX

This project is mainly focused on development of a platform suitable for multiscale analysis of solids. The initial development is aimed at coupling finite elements with atomistic models and the Arlequin method. The features are:

Fully extensible, object oriented Fortran 2003 compliant

Many features of the Fortran 2003 standard such as derived data types, type extension, abstract data types, generic procedures, type bound procedures are used to make a flexible and doable code.

MPI parallel molecular dynamics with 3 potentials (LJ, EAM, MEAM ). This is based on WARP which is an old version of LAMMPS.

To easily understand and work with molecular dynamics/mechanics with effective potentials

Interface to several linear equation solvers (MKL, MUMPS, PSBLAS, SPARSKIT)

An F03 interface for LAMMPS (C++ version). This is coupled to ABAQUS too.

All the LAMMPS object are accessible through the F2003 interface and this is used to concurrently couple LAMMPS

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