|From:||Axel Kohlmeyer <akohlmey@...24...>|
|Date:||Sun, 3 Dec 2017 14:44:16 -0500|
Hi Axel and Giacomo,
thanks to your suggestions I had again a look on the timings.
My question arose from the fact that when I was running 1632 (6*number of atoms as necessary for a double sided finite difference Hessian) of NVE of my system it took me around 13 seconds, and when I was calling 1632 "run 0 post no" it took around 23 seconds.
Thanks to Axels last post, I know now that I should use "run 0 pre no post no", which is much faster. But then a new problem arises: I get for every distortion the same energy and forces ...
In the manual I found the following sentence:
"If your input script changes the system between 2 runs, then the initial setup must be performed to insure the change is recognized by all parts of the code that are affected."
And this means that I have to run with "pre yes" or?
Or do I do something wrong/bad/stupid?
-- Johannes P. Dürholt Computational Materials Chemistry Group Chair of Inorganic Chemistry II, NC 02/32 Ruhr-Universität Bochum Universitätsstr. 150 D-44780 Bochum Germany Tel.: +49-234-32-24372 E-mail: johannes.duerholt@...455...