Hi there, I am doing a simulation consists of 4 atom types namely Nb,Ti,V,C. Is it possible to use meam for Nb-Ti-V interaction, Airebo for C-C interaction & lj/cut for Nb-C,Ti-C,V-C interaction? 2 posts - 2 participants Read full topic
I want to pack 1M C2mim (+) bf4(-) in ACN solution in simulation box of 405800 A^3 I am heavily confused how to decide the no of ion pairs and ACN molecules to pack in the box. Please someone help me out with the way 1 post - 1 participant Read full topic
I used the following input file to simulate the thermal conductance of the Al2O3/Bilayer Graphene/Al2O3 structure along the z axis.
variable kb equal 8.617333262e-5
variable t equal 300.0
variable th equal 400.0
variable tc equal 200.0
units metal
dimen...
Dear @stamoor, Whenever the atom_style full is used with the Kokkos accelerator on GPU I get a core dumped error with lammps executables that are otherwise able to smoothly (and very efficiently!) run reaxff simulations and other standard simulations on GPU with Kokkos. A simple way to reproduce the error is to run the in.rhodo bench input file. I get the same problem with the …
Hi all! I’m attempting to predict thermal conductivity of polymer aerogels with CHARMM parameters using the NEMD and RNEMD methods mentioned in section 8.3.6 of the LAMMPS manual. Here are example scripts. I’m using LAMMPS (2 Aug 2023), but I don’t think the LAMMPS version matters here as I’ve seen these differences with older versions and other polymer systems, too. RNEMD_z_300K.…
I used the following input file to simulate the thermal conductance of the Al2O3/Bilayer Graphene/Al2O3 structure along the z axis.
variable kb equal 8.617333262e-5
variable t equal 300.0
variable th equal 400.0
variable tc equal 200.0
units metal
dimen...
