pDINAMO

pDINAMO is a parallel re-engineering of the serial code DINAMO.

DINAMO (Dynamics in Non-Adiabatic Molecular Orbitals)1 is a Fortran95 code written by former ASC member Cristián Sánchez to implement the Correlated Electron-Ion Dynamics (CEID) equations of motion2 for orthogonal tight-binding Hamiltonians.

pDINAMO has been developed as part of the CEID Consortium (comprising members from Imperical College London, Queen's University Belfast and University College London) which is funded as part of EPSRC's Materials Modelling Initiative.

Built upon an MPI-based communication suite, pDINAMO can run on a wide range of computer architectures ranging from single processor workstations to large-scale massively parallel processors such as HECToR, the UK national HPC service.

This page will be added to over time. For now, more information about pDINAMO can be found in a recent article in the HPCx newsletter, Capability Computing3.


References

1Todorov T N, Sánchez C G, Bowler D R and Horsfield A P, Psi-K Newsletter 68:69 (2005)

2Horsfield A P, Bowler D R, Fisher A J, Todorov T N and Sánchez C G, J Phys: Condens Matt 17:4793 (2005)

3Dundas D, McEniry E J, Mason D and Stella L, Capability Computing 10:12 (2007)