MD after running about 2000 steps, electronic steps cost more time,even longer than 1000s
samuel.a... at student.ethz.ch
Thu Apr 30 10:09:52 CEST 2015
Could you post the timings at the end of the output as well. It would be
interesting to have both, the timing of the run that has slowed down a lot
and the timing of the restarted run, that is fast again.
Edit: actually it would probably be best if you could just attach the whole
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user