Boosting the Scalability of Car-Parrinello Molecular Dynamics Simulations for Multi- and Manycore Architectures
Event Type
Registration Categories
TimeThursday, November 15th8:30am - 5pm
DescriptionWe present our recent optimizations of the ultra-soft pseudo-potential (USPP) code path of the ab inito molecular dynamics program CPMD ( Following the internal instrumentation of CPMD, all relevant USPP routines have been revised to fully support hybrid MPI+OpenMP parallelization. For two time-critical routines, namely the multiple distributed 3D FFTs of the electronic states and a key distributed matrix-matrix multiplication, we have implemented hybrid parallel algorithms with overlapping computation and communication. The achievements in performance and scalability are demonstrated on a small reference system of 128 water molecules and further systems of increasing size. Performance evaluation shows gains of up to one order of magnitude and around 50% peak performance for simulation systems readily used in production.
Back To Top Button