MD RESTART WITH EXTERNAL TRAJECTORY

Kamil kolbuszow... at gmail.com
Wed May 24 19:03:39 CEST 2017


Dear All,

I have a question on restarting MD simulations for external trajectory 
calculations.

1.) I have an external trajectory in xyz format.
2.) I want to recalculate wannier centers, so I use REFTRAJ and it works 
well. 

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,
Kamil
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170524/6d10b8b6/attachment.html>


More information about the CP2K-user mailing list