CPMD code parallelization and tuning
The CPMD code has been implemented and tuned for the entire generation of IBM supercomputers. This made the code a reference in the world of high-perfomance simulations.
We have recently demonstrated that the extreme threading capability of the Blue Gene/Q Supercomputer in combination with an efficient parallelization of CPMD can render density functional theory, including hybrid exchange functionals, routine in molecular modeling activities.
We demonstrated scalability up to 1,048,576 threads with a parallel efficiency of 99% for the most intensive computational part, i.e. for the Hartree–Fock exact exchange and of 83% for the overall computational flow for runs on exactly the same models used for the scientific investigation, with a sustained performance of ∼0.5 Pflops.
For further details, see CPMD performance and scale out.