[CP2K-user] [CP2K:12019] PIMD with CP2K

[Yun An]

Dear Thomas,

Thank you for the kind reply, it helps a lot. I still have some questions:

I use 4 beads to test h2o molecule, is it means  the trajectory is
represented by the average replica positions of each atom, in the current
case, is the all the atom positions of these four H2O-pos-?-1.xyz file?

Anther question is if I want to run MD simulations to see the quantum
effects, for example, H2 and D2 diffusion in the metal surface, is it
possible that cp2k combines PINT and metadynamics? Because the RUN_TYPE
section to me is like either one can choose MD to perform normal MD or PINT
to run PIMD, but not both at one calculations. So in such case, how should
I consider quantum effects?

Thank you again for your help.

Best regards,
Yun

Thomas Kühne <tku... at gmail.com> 于2019年7月31日周三 下午4:16写道：

> 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.
>
> Best,
> Thomas
>
> 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
> Germany
> tdku... at mail.upb.de
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