[CP2K-user] [CP2K:22431] Cons. Qty discrete jumps with FIST

['Jürg Hutter' via cp2k]

Hi
just guessing, but it looks to me like a cutoff issue. During MD the number of contributions to
the energy function changes and there is no smooth in/out.
regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Steven Minniear <minniear.steven at gmail.com>
Sent: Thursday, October 1, 2026 8:43 PM
To: cp2k
Subject: [CP2K:22430] Cons. Qty discrete jumps with FIST

Hello everyone, I am fairly new to CP2K so I was hoping I might get some help.

I am running a FIST nitrogen ensemble, using a multi-body expansion method that isolates the force contributions from high-order clusters to measure the force between all atoms while still using an N4 PES. On paper it looks good, but I'm noticing these discrete jumps in conserved quantity that are growing over time. Note that I experimented with a 2-body system with the custom engine which worked fine, no energy growth. If anyone has had this problem and knows the solution, I'd greatly appreciate it. LMK if more info is required and I can add it here. Thank you all!

Steven Minniear
Texas A&M University
Aerospace Engineering Department

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