Dear LAMMPS users,
When I use “rigid/npt” to compress the box containing rigid particles (an ellisoid + two spheres) in 2D with “fix enforce2d”, some particles rotate to z-axis direction like the figures show. The interaction I use is gayberen potential.
The version of LAMMPS I use is 2 Aug 2023. And below is my input script. Is there anything I miss?
units lj
atom_style hybrid molecular ellipsoid
dimension 2
read_data init.data
set type 1 mass 1.0
set type 1 shape 3.0 1.0 1.0
set type 2 mass 1.0
set type 2 shape 0.6 0.6 0.6
velocity all create 1.0 87287 loop geom
pair_style gayberne 1.0 1.0 1.0 5
pair_coeff 1 1 1.0 1.0 1 1 1 1 1 1
pair_coeff 1 2 1.0 1.0 1 1 1 1 1 1
pair_coeff 2 2 1.0 0.6 1 1 1 1 1 1
neighbor 4.0 bin
neigh_modify delay 0 every 1 check yes
fix 1 all rigid/npt/small molecule temp 1.0 1.0 1.0 iso 1.0 5.0 1.0
fix 2 all enforce2d
neigh_modify exclude molecule/intra all
compute mytemp all temp/asphere
compute mypressure all pressure mytemp
fix_modify 1 temp mytemp press mypressure
compute 0 all property/atom quatw quati quatj quatk shapex shapey shapez
dump 1 all custom 10 dump.ellipsoid.equil id type x y z c_0[*]
dump_modify 1 colname c_0[1] quatw colname c_0[2] quati colname c_0[3] quatj colname c_0[4] quatk colname c_0[5] shapex colname c_0[6] shapey colname c_0[7] shapez
thermo_style custom step temp epair etotal press
thermo_modify temp mytemp press mypressure
thermo 100
timestep 0.005
run 10000
init.data (562.7 KB)