compute force_boron boron force/tally alkane
compute force_nitrogen nitrogen force/tally alkane
dump dump_boron_force boron custom 100 boron_force.lammpstrj id type c_force_boron[1] c_force_boron[2] c_force_boron[3] vx vy vz
dump dump_nitrogen_force nitrogen custom 100 nitrogen_force.lammpstrj id type c_force_nitrogen[1] c_force_nitrogen[2] c_force_nitrogen[3] vx vy vz
The above command lines were used to dump the force and velocity values for spectral heat flux calculation. I got the respective files having force and velocity values but I got too many warnings that are
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:242)
WARNING: Compute force/tally used with incompatible pair style (src/TALLY/compute_force_tally.cpp:75)
WARNING: Compute force/tally only called from pair style (src/TALLY/compute_force_tally.cpp:78)
WARNING: Compute force/tally used with incompatible pair style (src/TALLY/compute_force_tally.cpp:75)
WARNING: Compute force/tally only called from pair style (src/TALLY/compute_force_tally.cpp:78)
WARNING: More than one compute ke/atom (src/compute_ke_atom.cpp:51)
WARNING: More than one compute ke/atom (src/compute_ke_atom.cpp:51)
I’m getting these type of warnings but i got forces in all directions for both boron and nitrogen the forces what I got is correct or not and can I use these forces to calculate the spectral heat flux
I’m feeling a bit lost and could really use some help to understand things more clearly. A big thanks in advance for any guidance you can provide!