[CP2K-user] [CP2K:22430] Cons. Qty discrete jumps with FIST

[Steven Minniear]

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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/08e583b0-33e1-415d-b7a2-170075dc1ed9n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20261001/ce768f57/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: no_taper_energy.png
Type: image/png
Size: 27354 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20261001/ce768f57/attachment-0002.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: taper_2_energy.png
Type: image/png
Size: 34441 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20261001/ce768f57/attachment-0003.png>