MD after running about 2000 steps, electronic steps cost more time,even longer than 1000s

Samuel Andermatt 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 
output.
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