I’m a high school student, trying to modify some LAMMPS input files and geometries for research.
I’m running into problems with my LAMMPS simulation. I created an .xyz file in Avogadro, then converted it to LAMMPS data format with VMD (“topo writelammpsdata file.out full”). This does not seem to contain angle data and does not contain the exact bonds I want. Is there a way to specify these, or simply export LAMMPS data from Avogadro?
When I run my script and get the following errors over certain potential commands. These seem to go away depending on the geometry file that I use. Are mine generated incorrectly?
“ERROR: Incorrect args for pair coefficients (…/pair_airebo.cpp:161)” for “pair_coeff * * airebo CH.airebo_real C NULL NULL NULL NULL NULL C H”
“ERROR: Numeric index is out of bounds (…/force.cpp:770)” for “pair_coeff 1 6 lj/cut/tip4p/long 0.019208 3.3749”
Also, does anyone have a correct “CH.airebo” potential for real units? I don’t think the one I am using is accurate.
Any help as soon as possible is appreciated. My simulation files are attached.
graphene.tip4p.LAMMPS.in (5.92 KB)
out.log (4.79 KB)
pristine.dat (424 KB)