Molpro
Quantum Chemistry Package. Ab-initio molecular electronic stucture with full electron-correlation
SIESTA
Electronic structure calculations and ab-initio molecular dynamics of molecules and solid
TotalView
Faster fault isolation, improved memory optimization, and dynamic visualization for your high-scale HPC apps
ScaLAPACK
ScaLAPACK is a library of high-performance linear algebra routines for parallel distributed memory machine
PETSc
Suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial differential equations
PLUMED
PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines.