Quickstep (JUMP)

 Quickstep, part of CP2K, is a freely available computer code which performs accurate and efficient DFT calculations on large, complex systems such as e.g. liquids, crystals, proteins and interfaces. Both static property calculations (such as spectra computed with TDDFT or as derivative properties of the total energy) and dynamical properties (e.g. diffusion, based on molecular dynamics) are possible.
Quickstep is implemented on the IBM supercomputer JUMP using MPI.
On JUMP give the command "news quickstep" to inform you about the actual configuration and use of Quickstep.

For further information and documentation see  Quickstep Homepage

last change 24.02.2011 | Math Admin | Print