Hello everyone,
My input script is as following :
units real
variable cfac equal 1.01325e-4
variable cunits string GPa
atom_style full
boundary p p p
pair_style lj/cut/coul/cut 20
kspace_style pppm 1.0e-4
#kspace_modify mesh 4 4 4
bond_style harmonic
angle_style harmonic
dihedral_style charmmfsw
improper_style cvff
read_data tkx_50_supercell_data.txt
include pair_lj_coul.dat
neighbor 2.0 nsq
neigh_modify delay 0 every 1 check yes one 100000 page 1000000
Define minimization parameters
variable etol equal 0.0
variable ftol equal 1.0e-10
variable maxiter equal 1000
variable maxeval equal 1000
variable dmax equal 1.0e-2
Setup minimization style
min_style cg
min_modify dmax ${dmax} line quadratic
######################################
EQUILIBRATION
timestep 0.001
velocity all create 300 12345 mom yes rot no
fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1
Set thermo output
thermo 1000
thermo_style custom step lx ly lz press pxx pyy pzz pe temp
dump trj all atom 1000 Au.lammpstrj
Run for at least 10 picosecond (assuming 1 fs timestep)
run 50000
Whenever I am trying to run the simulation, I am facing the error: must redefine kspace style.
What should be done here?
Thanks and regards,
Md Rifat Hossain