Poster 55: MPI+OpenMP Parallelization of DFT Method in GAMESS
TimeThursday, 21 November 20198:30am - 5pm
DescriptionIn this work, the Density Functional Theory (DFT) method is parallelized with MPI-OpenMP in the quantum chemistry package GAMESS. It has been implemented in both regular and Fragment Molecular Orbital (FMO) based DFT codes. The scalability of the FMO-DFT code was demonstrated on Cray XC40 Theta supercomputer. We demonstrated excellent scalability of the code up 2,048 Intel Xeon Phi nodes (131,072 cores). Moreover, the developed DFT code is about twice as fast as the original code because of our new grid integration algorithm.