BG/Q Systems Software and Libraries


  • Boost: a collection of modern, peer-reviewed C++ libraries.
  • CPMD: a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
  • Code_Saturne: a is general-purpose Computational Fluid Dynamics (CFD) software of Électricité de France.
  • GAMESS: a general ab initio quantum chemistry package.
  • GPAW: an open-source, density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method.
  • GROMACS: a molecular dynamics package that has a large number of executables, some of which do not need to be built for the backend.
  • LAMMPS: a general-purpose molecular dynamics software package for massively parallel computers.
  • MADNESS: a numerical tool kit used to solve integral differential equations using multi-resolution analysis and a low-rank separation representation.
  • Qbox: a C++/MPI scalable parallel implementation of first-principles molecular dynamics based on the plane-wave, pseudopotential formalism.