Useful manuals
- Portland's PGI Workstation compiler suite
- Intel Fortran Compiler
- Intel Math Kernel Libraries
- DLPOLY 2.18 Molecular Dynamics
- LAMMPS massive parallel molecular dynamics package
- Vienna ab initio Simulation package VASP 5.2
- Wien2K an all-electron APW program for crystalline materials.
- CPMD: a parallelized plane wave / pseudopotential DFT implementation for ab-initio molecular dynamics.