[CP2K-user] PIMD with CP2K

[Yun An]

Dear all,


I want to perform PIMD with cp2k, according to the manual, one can add a 
PINT session to run path integral simulations; also, can use i-PI mode  
DRIVER. What is the difference between those two, is that in principle they 
both can do PIMD? I tried a H2O molecule with run_type of PINT, then I got 
centroid-pos-1.xyz and centroid-vel.xyz, I thought the centroid-pos-1.xyz  
is the atom positions of each replica, but what is the meaning of 
centroid-vel.xyz?  Also, I want to see the trajectories, is this directly 
given in centroid-pos-1.xyz or one need to use some script to transform, 
because from current centroid-pos-1.xyz , the atoms are not quantum at all.


Thank you all in advance for any help.


Best regards,

Yun
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