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:
http://lammps.sandia.gov/threads/msg39299.html
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
while(ipen<narg-1){
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 ?