Dear all,
I am trying to compute the center of mass of my molecules in order to calculate the self-diffusion coefficient and LAMMPS throws this warning.
One or more chunks do not contain all atoms in molecule.
I couldn’t find anything on how to rectify it on this forum and the documentation didn’t help much on this. This is my input file.
group dimethyl molecule 6:35
fix 1 dimethyl nve
velocity all create $T 9728
compute cc1 dimethyl chunk/atom molecule
compute myChunk dimethyl com/chunk cc1
fix 3 dimethyl ave/time 100 1 100 c_myChunk[*] file tmp-chunk-com.out mode vector
Please help.