heat flux calculation

Dear Sir,

I was trying to run Lammps using the new compute heat/flux file taken from one of the LAMMPS users which can be found here:


The syntax to use this new compute command is given in the link as:

compute myFlux all heat/flux myKE myPE myStress penthalpy …

For each of the atom types the options , , and should not certainly be a normal string as “pe”, “ke”, or “virial” but some numerical string as the code convert these values to float (at line numbers 76-78).

     int ipen=6; // begin args for penthalpy option
       type=atoi(arg[++ipen]); // atom type

       if(type>atom->ntypes) error->all(FLERR,"Illegal penthalpy option for compute heat/flux command");

       pen[type][0]=atof(arg[++ipen]); // potential
       pen[type][1]=atof(arg[++ipen]); // kinetic
       pen[type][2]=atof(arg[++ipen]); // virial


But I am not sure from where would I get these values.

Can you please suggest me what values should I use for , , and ?

I think you should send an email directly to the user who wrote the new compute.