Taskfarming was introduced to the CRYSTAL code as part of this dCSE project.
This functionality is essential for the use of the D&C algorithm. Finding the
electronic structure of subsystems sequentially is comparatively highly
inefficient. There are several other problems that will benefit from taskfarming
being available in CRYSTAL. Notably, CRYSTAL computes the second derivative of
the potential energy surface with respect to atomic positions using numerical
finite differences in order to compute vibrational frequencies and phonon
dispersion. This task is ideally suited to a taskfarming strategy to achieve
maximal speed up on HPC resources. The utilisation of the taskfarming code
introduced as part of this dCSE project is being investigated by Matteo Ferabone
at Torino University, Italy.
Many scientific problems are studied by finding and comparing the electronic
structure of many similar arrangements of atoms. For example, collaborators at
Imperial College London have produced phase diagrams for chalcopyrites as the
chemical potential of the constituent elements is varied. This sort of
computation, where many similar but independent computations need to be
performed may benefit from the task level parallelism introduced as part of
this dCSE project.
Daniel R. Jones 2011-12-06