The compilation issue of LAMMPS after modifying the pair_sw.cpp file; the relaxation issue of the graphene force field.

[Neil Christian]

Dear Developer,

Thank you very much for your contribution. I would like to ask the following questions:

1. For graphene systems, do I still need to modify the pair_sw.cpp file and recompile LAMMPS?
2. I replaced the pair_sw.cpp file you provided in both lammps-2Jun2022 and lammps-29Aug2024, but I encountered the issue shown in the attached image. How can this be resolved?（without modifying pair_sw.cpp）
3. Why did I not observe lattice reconstruction in the small-angle (1.68 degree)twisted graphene system? Is there something wrong with my input file.

Best regards,

Neil 

[Indrajit Maity]

Hi Neil,

You do not need to replace pair_sw.cpp for Graphene or TMDs if you are using the latest version of LAMMPS. 

For example, you can refer to the Graphene (https://github.com/qtm-iisc/Twister/tree/main/FFRelaxation/graphene) and MoS2  (https://github.com/qtm-iisc/Twister/tree/main/FFRelaxation/mos2) examples provided here to see what has changed. Once installed, you will be ready to go. The modified pair_sw call is made through sw/mod when necessary. Take a look at: https://github.com/qtm-iisc/Twister/blob/main/FFRelaxation/mos2/aux_files/Mass_FF

Please let us know if you are able to fix it.

Best wishes,

Indrajit

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