Hello everyone, My lammps 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 after changing to triclinic box. What should be done here?
". . . after changing to triclinic box . . ." suggests a presence of this command:
change_box triclinic
If there is such a command in your input script, remove it.
Dear,
I think your lammps data is triclinic. Thus, if you wrote the command as the order:
"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"
It will automatically change the box to triclinic when read_data is executed.
I think that you can try to switch the order to
"
read_data tkx_50_supercell_data.txt
kspace_style pppm 1.0e-4 #kspace_modify mesh 4 4 4 bond_style harmonic angle_style harmonic dihedral_style charmmfsw improper_style cvff
"
Best regards,
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