Hello!
All my input is here: https://drive.google.com/drive/folders/1DwapN-L1U68HHiCN6vJV04BcGWKU6jWg?usp=sharing (.in - scripts, CO_TIP4P - molecule, .data - input data)
I perform molecular dynamics for the adsorption process of CO molecules (gas) on Pd np and create a restart-file at the end of the simulation with the script “adsorption.in” in attachments. I do these calculations for 2 CO densities: with 6000 and 375 molecules. Then I want to follow MD from restart-file with script “restart.in” in attachments. I have a correct response for restarting with 6000 CO. But there is always the error “Atoms have moved too far apart” for restart with 375 CO.
All conditions are the same, scripts are the same. Only the number of CO molecules changes. There is an error independent of the step, when restart was recorded. Moreover, if I decide to follow calculations without restart (just increase an amount of steps in adsorption.in), it happens with no issue.
I read the topic about this error: Fix rigid: Atoms have moved too far apart. But maybe there is a solution without updating LAMMPS? My version is 2 Aug 2023 - Update 2
P.S. CO molecule is triatomic. M/N is a dummy atom for better electrostatics