ParallelCode

I am currently in the process of parallelising the CPMD-NECI code. Our approach is to note that integrals are the bottleneck, and so we just parallelise the integrals. The bulk of the work is already done for us in CPMD: the wavefunctions and fourier mesh are already distributed over processors, and the FFTs and sums over G-vectors are automatically done in parallel. --james 19:10, 18 February 2008 (GMT)

Status

The integral engines in CPMD are now fully parallel, tested and merged back to trunk. --james 18:17, 2 May 2008 (BST)

To do

Distribute the UMatCache (and TMAT?). The best way to accomplish this might be to split up the calculation into chunks, and have each processor store (only) the information required for its chunk. How should we go about this? Or is it better to split it up on a node-wise basis? --james 19:10, 18 February 2008 (GMT)

Parallelising NECI

See discussion here: NECI Parallelization.