A question about running plumed together with cp2k

Hang LYU

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Apr 15, 2021, 3:51:59 AM4/15/21

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Dear users and developers,

I am running a dft-based metadynamics using cp2k and plumed. I follow the instruction in the cp2k website to trigger the plumed interface, and cp2k can successfully run together with plumed. However, the simulation doesn't write the HILLS file after it was created. The HILLS file remains vacant after 7000 timesteps (The stride I set to dump the gaussian hills is 500). My question is whether anyone in the group also encountered this kind of problem when running cp2k together with plumed. Does this means that there are some problems in building the interface between cp2k and plumed?

Best wishes,

Hang LYU

Hanzhe Zhang

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Jun 25, 2021, 9:16:27 AM6/25/21

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Hello, I also encountered the same problem as yours. Have you solved this problem?

Best wishes,

ZHANG HANZHE

qingh...@gmail.com

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Jul 1, 2021, 6:22:40 AM7/1/21

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Hello,

If I remember correctly, the default frequency of writing out of PLUMED is 10000 steps. In order to see your output earlier,

you can add:

FLUSH STRIDE=100

then your PLUMED output will be updated every 100 steps.

All the best,

Qinghua

Sayyed Jalil Mahdizadeh

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Nov 30, 2021, 4:57:47 PM11/30/21

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Hi, I have the same problem.

Can I kindly ask if you could fix the problem?

Regards,

Jalil.

Arzoo Jangra

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Apr 16, 2026, 9:01:04 AM (7 days ago) Apr 16

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Hi, I am also facing the same issue. Can someone please tell me about the solution of this problem.

Thanking You

Sincerely

Arzoo

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