--- Huiqun Zhou <hqzhou at nju.edu.cn> wrote: > (2) Version 3.1.1 is much faster than the cvs version as the former > took only 13 scf iterations to reach convergence while the latter > needed 16 iterations.
Dear Huiqun, If the number of the SCF iterations is the same regardless of the number of cpus for both versions, then please post some kind of convergence pattern like for total energies. That would give developers a chance to evaluate if any of the recent changes might have caused this. Sometimes small numerical noise is a benign "feature", and sometimes it is a bug, so figuring out what is going on for your test would be useful. Also, perhaps you could try a different benchmark to see how things work there, if there are any differences found there as well. Kostya ____________________________________________________________________________________ Sponsored Link Compare mortgage rates for today. Get up to 5 free quotes. Www2.nextag.com
