Error on LAMMPS tutorial 7 - Free energy calculation

LAMMPS LAMMPS General Discussion
1

https://lammpstutorials.github.io/sphinx/build/html/tutorial7/free-energy-calculation.html

“Run and data acquisition”

“The step count is reset to 0 using reset_timestep to synchronize it with the output times of fix density/number . Run the simulation using LAMMPS.”

Got error messages as follows:

“ERROR: Cannot reset timestep with active dump - must undump first (src/output.cpp:641)
Last command: reset_timestep 0”

2

Thanks for reporting. Just to be sure, what version of LAMMPS are you using?

Simon

3

@simongravelle FYI, this is the behavior of LAMMPS since version 15Sep2022.

4

29Aug2024

5

Another issue need to be corrected on this page.
" Method 2: Umbrella sampling"
" LAMMPS input script
If you are using LAMMPS–GUI, open the file named free-energy.lmp. Alternatively, if you are not using LAMMPS–GUI, create a new input file and paste in the following content."

Based on the context below, I think the “free-energy.lmp” here should be " umbrella-sampling.lmp"

6

Fixed: Fix error in tutorial7 by simongravelle · Pull Request #106 · lammpstutorials/lammpstutorials.github.io · GitHub

Thank you very much for reporting these issues to us.

Best,
Simon

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