Electronic: Multilayer parallelization of DALTON quantum chemistry program

The main objective of this project is to enhance the performance of the DALTON quantum chemistry program on modern high performance computer systems with multicore CPUs, and enable efficient computations of electronic structure and molecular properties in massively parallel runs (beyond 500 CPUs). To achieve this objective we plan to redesign the Master/Slave parallelization scheme used in the DALTON program into a multilayered hierarchical Master/Slave scheme. This will reduce the communication bottlenecks in the DALTON code and enable a better parallelization of the computations via combined execution of several independent tasks at the same time. This project have been initiated as a part of a PRACE initiative and currently continues under SeRC collaboration between parallelization experts at PDC and DALTON program developers in the Electronic Structure community of SeRC.

Investigators