[lammps-users] A question about : compute centroid/stress/atom

Dear all,
I would like to ask a question about “compute centroid/stress/atom
I want to use EMD to calculate the thermal conductivity. My pair style is lj/charmm/coul/charmm. Then an error occurred: Pair style does not support compute centroid/stress/atom. In my understanding, lj/charmm/coul/charmm and lj/cut/coul/cut are the same forms of computation except for a switching function. What’s more, <Evaluation of thermal conductivity of organic phase-change materials from equilibrium and non-equilibrium computer simulations: Paraffin as a test case> indeed achieved EMD with CHARMM and centroid/stress/atom. What’s my problem? And the version of my LAMMPS is 3 Mar 2020.
Thank you so much for your help.



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Please try a more recent version of LAMMPS.