Output

In addition to providing the basic parallel efficiencies, the parallel efficiency report code reports the parallel decomposition used and also examines the parallelisation to see whether any further optimisations may be suggested. The report is also capable of providing comments on any aspects of the calculation that are particularly important to the parallelisation. In particular there are notes included if:

(a)

If the k-points were not fully distributed (k-point parallelisation is extremely efficient);

(b)

G-vector communications took advantage of CASTEP's SMP optimisations;

(c)

If the calculation time was too short to give a meaningful estimate.