Hello, I am running a coarse-grained simulations on GPU using SW pair style. To improve the performanc of my simulations, I would like to alter the gpu variant of sw pair-style so it does not iterate over three-body interactions if the multiplier lambda==0. I believe the files to change are “pair_sw_gpu.cpp” and “pair_sw_gpu.h” located under the “src/gpu” directory, correct? But,…
I am trying to set up a LAMMPS simulation for depositing graphene on a nickel substrate. I am using ReaxFF forcefield. However, the carbon atoms just pass through the nickel atoms. Can anyone help me with this?
Hi, I’m trying to run a GCMD simulation. However, when I reach the stage of the simulation where the GCMC fix is initiated, I get an error that the system is not charge neutral: WARNING: System is not charge neutral, net charge = -0.9999 The system is definitely charge neutral, the total charge of the input data file is ~1e-15. Regular NVT on this system works fine, and I set th…
I am trying to set up a LAMMPS simulation for depositing graphene on a nickel substrate. I am using ReaxFF forcefield. However, the carbon atoms just pass through the nickel atoms. Can anyone help me with this?
