Long-range interaction

[Weizhang88]

lammps: 29Oct2020
deepmd-kit:1.3.3

Dear all,
I want to calculate the Long-range interaction with kspace, however it stopped with the note of "kspace style requires atom attribute q". Here follows the input.lammps script:
`variable NSTEPS equal 2000000
variable THERMO_FREQ equal 200
variable DUMP_FREQ equal 1000
variable TEMP equal 300.000000
variable PRES equal 500
variable TAU_T equal 0.100000
variable TAU_P equal 0.500000

units metal
boundary p p p
atom_style atomic

neighbor 1.0 bin

box tilt large
read_data conf.lmp #final.data
change_box all triclinic

mass 1 16.000000
mass 2 1.000000

pair_style deepmd ../graph.001.pb ../graph.000.pb out_freq ${THERMO_FREQ} out_file model_devi.out
pair_coeff
kspace_style pppm 1.0e-5
kspace_modify gewald 0.45

timestep 0.0005
velocity all create ${TEMP} 422659

thermo_style custom step temp pe ke etotal press vol lx ly lz xy xz yz
thermo ${THERMO_FREQ}

dump 1 all custom ${DUMP_FREQ} traj.lammpstrj id type element x y z

fix dpgen_plm all plumed plumedfile plumed-d.dat outfile p.log
fix 1 all nvt temp ${TEMP} ${TEMP} ${TAU_T}

run ${NSTEPS}

write_data final.data
`
I really hope anyone can give me some help.

[mirza-galib]

In your conf.lmp file you need to provide the atomic charge. Most probably your current file has atom type and coordinates but not atom charge.