I’m trying to run lammps for a system subject to a custom short-range potential, that I have in a table, as well as the lammps lj/cut/dipole/long interaction (with LJ epsilon set to 0 because I do not want its contribution) with ewald summation. I need to provide a kspace_style for this in the input script, but I always get the error:
ERROR: KSpace style is incompatible with Pair style (src/kspace.cpp:201)
I tried ewald, ewald/dipole and ewald/disp, same error. I am using lammps-29Oct20.
I want to know if I need to add some tags or something to the hybrid/overlay command. I tried just the dipole interaction with the ewald/dipole kspace style, and it did not produce this error, so I figure it’s to do with either the table or the hybrid/overlay pair styles.
Here is my input script. Any input would be appreciated.
variable t index 50 units lj atom_style hybrid dipole sphere region box1 block 0 5 0 5 0 5 create_box 2 box1 lattice fcc 1.0 create_atoms 1 box timestep 0.001000 set group all charge 0.0 set group all dipole 0.0 0.0 1.0 mass 1 1.0 pair_style hybrid/overlay table spline 11000 ewald lj/long/dipole/long cut long 0 5 pair_coeff * * lj/long/dipole/long 0.0 1.0 pair_coeff * * table colloid.table colloid 2.5 kspace_style ewald/dipole 1.0E-5 neighbor 0.3 bin neigh_modify delay 0 every 100 check no #OUTPUT dump lmptest.xyz all xyz 50 lmptest.xyz fix 1 all nvt temp 1.000000 1.000000 10 thermo 1 thermo_style custom elapsed pe ke etotal press temp run $t
Read more here: Source link