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Recommendations for users

In addition to providing recent versions of CP2K on HECToR (see
http://www.hector.ac.uk/support/documentation/software/cp2k/ for details) containing the improvements described in this report, below are some general points of advice for users wishing to achieve best performance from CP2K on HECToR. Of course, nothing substitutes for careful benchmarking on a shortened version of the problem you are trying to solve (for example performing only a single MD step, or a reduced number of SCF cycles).

Finally, for any issues regarding CP2K on HECToR please contact the HECToR helpdesk helpdesk@hector.ac.uk.


next up previous contents
Next: Conclusion Up: CP2K - Sparse Linear Previous: Data preparation for multiplication   Contents
Iain Bethune
2012-01-17