MD RESTART WITH EXTERNAL TRAJECTORY
kolbuszow... at gmail.com
Wed May 24 19:03:39 CEST 2017
I have a question on restarting MD simulations for external trajectory
1.) I have an external trajectory in xyz format.
2.) I want to recalculate wannier centers, so I use REFTRAJ and it works
The problems is due to the time limits in the queue system at the computer
centre. Let's say that my calculations end at the step no 1499.
3.) Is it possible to restart the MD calculations for the frame no. 1500
from my external xyz trajectory? Each time when I try to do it CP2K comes
back to the first frame.
4.) Should I delete all the frames up to 1500 manually and ask CP2K to
start REFTRAJ again?
I would really appreciate your kind help!
All the best,
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