A command in the source code file "Fix_ttm_mod.cpp "

Line 263 of “fix_ttm_mod.cpp” in lammps-29Oct20,is "double dz = domain->zprd/nynodes; ” . Should it be :“double dz = domain->zprd/nznodes”? The unit length in the z direction is equal to the size of the box divided by the number of units (nznodes). If nynodes is not equal to nznodes, the Langevin force calculation may be wrong? In addition, it may have the same problem in 3Mar20 version.

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Thanks for the report. Yes, this is an obvious bug. It has been present in the source code since the feature was originally contributed. As you mentioned, people probably used the same number of grid points in y and z and then didn’t notice. This will be fixed in the next LAMMPS patch release due next week.

Axel.

p.s.: the canonical place for bug reports is the LAMMPS issue tracker on github: Issues · lammps/lammps · GitHub

Thank you for your prompt reply. This is very helpful for me to do TTM-MD calculation.

Haojie An.