Dear community
I came across a thread in the mailing list where a compute_heat_flux.cpp is modified to include ewald long range coulombics. http://lammps.sandia.gov/threads/msg09374.html.
Unfortunately, the version in the mailing list is too old and does not compile with the 24Feb2015 LAMMPS version. Looking at the LAMMPS commands manual and 24Feb15 source code, it seems the long range coulombic part has been left out.
Can anybody comment about how to add the appropriate modification to compute_heat_flux to the latest LAMMPS version ?
Dear community
I came across a thread in the mailing list where a compute_heat_flux.cpp is
modified to include ewald long range coulombics. http://lammps.sandia.gov/threads/msg09374.html.
Unfortunately, the version in the mailing list is too old and does not
compile with the 24Feb2015 LAMMPS version. Looking at the LAMMPS commands
no surprise. it must have been written 6-7 years ago.
manual and 24Feb15 source code, it seems the long range coulombic part has
been left out.
how do you conclude that? i see no indication of it.
Can anybody comment about how to add the appropriate modification to
compute_heat_flux to the latest LAMMPS version ?