[CP2K-user] [CP2K:12012] PIMD with CP2K

Thomas Kühne tku... at gmail.com
Wed Jul 31 14:16:03 UTC 2019

Dear Yun, 

you can indeed conduct PIMD using the CP2K built-in PINT module, or using the driver mode 
via the i-Pi program. The latter more functionality for more sophisticated PIMD simulations, 
though the former already permits to conduct all sort of conventional PIMD simulations and has 
the advantage of having everything in one package. 
The centroid-pos-1.xyz contains not the coordinates of every bead, but only the ones of the centroid, 
i.e. the center of mass of the closed ring-polymer. The centroid-vel-1.xyz contains the corresponding 
velocities, but be aware that except the when centroid molecular dynamics is used, the dynamics of 
the ring-polymer is unphysical, only static ensemble averages are. 


> Am 30.07.2019 um 18:39 schrieb Yun An <anyu... at gmail.com>:
> 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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> <H2O-centroid-pos-1.xyz><H2O-centroid-vel-1.xyz>

Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
tdku... at mail.upb.de

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