Hi all,
I was use lammps to calculate the GBN system. and it can be work well. But after that I want to add another layer and use the same potential to calculate, I got some trouble. Here is the wrong message.
ERROR: Could not build neighbor list to calculate normals, please check your configuration (src/USER-MISC/pair_ilp_graphene_hbn.cpp:727)
Last command: minimize 1e-25 1e-25 5000 10000
I used to meet this problem before and I try to solve it with make “neighbor 2.0 bin” larger. I know it is not well solution but at least it work.
But this time when I choose it larger, I will get another mistake. “Neighbor list overflow, boost neigh_modify one”
Either one error can be fixed will solve the problem I met. And I tested with the solution that other have met before but seems no work.
Here is the details of what I am using in lammps and maybe helpful to make clear where is wrong.
I am using the potential as follow.
pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 #coul/shield 16.0
pair_coeff * * rebo CH.airebo NULL NULL C NULL NULL # chemical
pair_coeff * * tersoff BNC.tersoff B N NULL B N # chemical
pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C B N
I didn’t use fix thermostat all nve. which was said may help, but I tested it before and didn’t work in my case.
#### Simulation settings ####
timestep 0.001
#velocity adsorbate create 300.0 12345
#fix subf membrane setforce 0.0 0.0 0.0
#fix thermostat all nve
compute 0 all pair rebo
compute 1 all pair ilp/graphene/hbn
variable REBO equal c_0
variable ILP equal c_1
if there is more information I need to submit. Please tell me.
Thank you very much for your help.
Sincerely,
Jiaqi