[CP2K-user] Retarting a NEB Calculation

[Gerard pareras niell]

Dear CP2K colleagues,

I have been running a NEB calculation for some days and the job is never 
ending, even though the energy on the TS is not changing that much.
Due to some specifications of the HPC I am using I was running the job just 
for 24h and then restarting it again.

As the calculation kept going all time never ending, I decided to plot the 
energies of the highest point (TS) when I realised that the energy is 
following the same pattern.
Please find attached below the plot. 

In the plot I can see that every time I restart the job there is a high 
pick of energy and then starts to decrease, however when I restart the job 
again it does the same. 

Is the restarting process working differently for the NEB calculations? I 
believed it was as easy as using the restarting file xx-1.restart

Please find attached below also my inputs outputs and restart file. 

Thank you.

Best regards,
Gerard
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200714/02ad4d6a/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: PLOT.png
Type: image/png
Size: 35442 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200714/02ad4d6a/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: TS_CH3I.rar
Type: application/rar
Size: 526268 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200714/02ad4d6a/attachment.rar>