Release 1.3 - Githubissues

OrderN / CONQUEST-release

Full public release of large scale and linear scaling DFT code CONQUEST

http://www.order-n.org/

MIT License

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Closed davidbowler closed 2 months ago

davidbowler commented 3 months ago

Release v1.3 contains key changes:

Wider implementation of multi-threading with OpenMP
Padding of H and S matrices to improve efficiency (amount of padding currently manual)
Variable temperature in MD runs
Various bug fixes and improvements

tsuyoshi38 commented 2 months ago

Padding of H and S matrices to improve parallelisation (currently manual)

It is not for parallelisation. Flexible block size for Scalapack would help improve the computation efficiency. (sometimes dramatically!)