The HECToR Service is now closed and has been superceded by ARCHER.

Parallelisation and porting of UKRMol-in, the electron-molecule scattering inner region R-matrix codes

The UK R-matrix polyatomic suite, UKRMol is part of a polyatomic suite of codes that are used to model electron- and positron- molecule scattering processes. These codes use ab initio methods for the solution of the time independant Schrödinger equation and are based on R-matrix theory for electron scattering. UKRMol is one of the most accurate codes in the world which may be used to describe the electronic part of the problem, the package can also be used to study positron scattering.

This dCSE project will concern the inner region programs of the UKRMol suite, UKRMol-in. The overall aim of this project was to enable much larger R-matrix calculations (i.e. greater than 500,000 x 500,000), by implementing a distributed parallel version of UKRMol-in. This will be achieved by implementing a distributed parallel version of SCATCI, which uses a highly efficient algorithm to construct the Hamiltonian that is then diagonalised.

The individual achievements of the project are summarised below:

  • A scalable parallel version of UKRMol-in has been developed for use on HECToR and other large HPC resources. The Hamiltonian build and diagonalisation steps were implemented by calls to SLEPc and PETSc.
  • Further improvements to the initial load balancing and performance of the parallel UKRMol-in code were made such that scalability to several nodes on HECToR is now achievable.
  • Much larger problem sizes may now be investigated with UKRMol-in.
  • This work has been made available to HECToR users of UKRMol-in and has been submitted to CCPForge.

Please see PDF or HTML for a report which summarises this project.