Dear community members,
I am fairly new to LAMMPS. I am trying to minimize for a bilayered graphene structure. I am using the following script.
atom_style full
boundary p p p
read_data POSCAR_1.12.data
mass 1 12.0107 # carbon mass (g/mole) | membrane
mass 2 12.0107 # carbon mass (g/mole) | adsorbate
group layer1 molecule 1
group layer2 molecule 2
# Potential definition
pair_style hybrid/overlay rebo kolmogorov/crespi/full 10.0 1
####################################################################
pair_coeff * * rebo CH.rebo C C # chemical
pair_coeff * * kolmogorov/crespi/full CH_taper.KC C C # long range
####################################################################
fix freeze_all layer1 setforce 0.0 0.0 0.0
# Neighbor update settings
neighbor 2.0 bin
neigh_modify every 1
neigh_modify delay 0
neigh_modify check yes
# Run Minimization
min_style cg
minimize 1e-15 1e-15 5000 5000
run 0
write_data final_positions.data
However the script is getting executed till the following and stops without any error. The log file is empty. :
Setting up cg style minimization ...
Unit style : metal
Current step : 0
Is there something I am doing wrong? Since I am a new user, I cannot upload files. I have uploaded the input files to a Google Drive link instead.
https://drive.google.com/drive/folders/1dBhMgj6kJy6GI7g6MrM4xDcLhFQ2JnYl?usp=sharing
Please see Please Read This First: Guidelines and Suggestions for posting LAMMPS questions about how to correctly quote input files so that they get correctly formatted by the forum software and also about which information to provide when reporting LAMMPS not working as expected.
It is very difficult to assess what is going on without being able to reproduce your calculation, and for that you need to provide all files necessary to run your input deck, unless they are part of the LAMMPS distribution.
hi @akohlmey , thanks for your reply. I have made some formatting changes to my question. Also, I have uploaded the input files, but to google drive since I cannot upload files here.
Thanks, I am taking a look. I can reproduce the crash, but need to dig into the code. At the moment, this looks a bit like there is a bug somewhere.
I will let you know when I have figured out a solution.
@rik_ghosh please try adding the line
pair_modify trim/neigh no
to your input after defining the pair styles and let us know if that resolves the issue for you.
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Hi. Thanks. This indeed solved the issue for the input structure “POSCAR_1.12.data”. However for a similar input structure (“POSCAR_1.05.data”, also in the folder mentioned above) I am getting the error :
ERROR on proc 0: There are too many neighbors for some atoms, please check your configuration (src/INTERLAYER/pair_kolmogorov_crespi_full.cpp:673)
Last command: minimize 1e-15 1e-15 5000 5000
I have seen a previous post with this same issue, that suggests this being due to the input geometry. But I don’t think there is an issue with the structure itself, since it is just an extension of the previous structure that worked! Could it be for something different? Any insight would be great!
No, it is either an unsuitable geometry for the model implemented in the pair style or bad box dimensions or bad molecule ID assignments or similar.
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