Modified LAMMPS installation errors

[Deep Jyoti Sapkota (M20PH206)]

Dear all,

I am facing some problems when installing LAMMPS with the modifications as suggested in read-me files.  It would be very helpful to me if you could help me sort out these problems.

There is a problem in make yes-USER-MISC and putting the pair_sw.cpp file in src directory. The error screenshots are attached. I have proceeded with MISC and as per the referred paper made modifications in original pair_sw.cpp file. Also attached lammps dat_min for 21 degree (MoS2/without_python/near_0) from this compiled version of Lammps. Is this result correct? (The atomic positions are almost similar to reference but it seems velocities are different)

I want to perform similar calculations for WS2. I want to know if there are some database or website to download files like MoS.KC or tmd.sw for WS2 like we download pseudopotentials for DFT studies.  I am acquainted with DFT calculations but this is the first time I am trying molecular dynamics so pardon if the question is too naive or if there is some other advice you would like to provide that would help me proceed.

With regards,

Deep

[Indrajit Maity]

Dear Deep,

As the error says: USER-MISC does not exist! Depending on the LAMMPS version you have installed, they might have changed the name of the package. Please take a look at the LAMMPS documentation.

"Also attached lammps dat_min for 21 degree (MoS2/without_python/near_0) from this compiled version of Lammps. Is this result correct? (The atomic positions are almost similar to reference but it seems velocities are different)":

Please note that it's impossible for us to comment on the results just by looking at it. You need to make different tests- what do you expect will happen to lattice constant, interlayer spacing, strain, buckling, etc?

"

I want to perform similar calculations for WS2. I want to know if there are some database or website to download files like MoS.KC or tmd.sw for WS2 like we download pseudopotentials for DFT studies.  I am acquainted with DFT calculations but this is the first time I am trying molecular dynamics so pardon if the question is too naive or if there is some other advice you would like to provide that would help me proceed.

"

The KC files required for WS2 are already provided in the https://github.com/qtm-iisc/Twister/tree/main/FFRelaxation/KC_ilp/Potentials folder.

Best regards,

Indrajit

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