Dear All,
I am simulating a single pair of KCL ions with drud force fields in swm4-ndp water. To do so, I use the following input file, the simulation seems normal upto 30,000 steps, but suddenly the simulation crashes with no clear reason. I am new to using drud polarizable force field, so any advice on how to solve this issue is highly appreciated.
ERROR on proc 37: Out of range atoms - cannot compute PPPM (…/pppm.cpp:1929)
units real
boundary p p p
atom_style full
bond_style harmonic
angle_style harmonic
special_bonds lj/coul 0.0 0.0 0.5
pair_style lj/cut/coul/long 12.0 12.0
pair_modify mix geometric
kspace_style pppm 1.0e-3
read_data data.pr.lmp
pair_coeff 1 1 0.210939 3.183950 # ODw ODw
pair_coeff 5 5 0.141927 3.000504 # POT POT
pair_coeff 6 6 0.071974 4.420840 # CLA CLA
pair_coeff * 2 0.000000 0.0 # * Hw
pair_coeff * 3 0.000000 0.0 # * M
pair_coeff * 4 0.000000 0.0 # * DOH2
pair_coeff * 7 0.000000 0.0 # * DPOT
pair_coeff * 8 0.000000 0.0 # * DCLA
group ATOMS type 1 2 3
group IONS type 5 6
group NOND type 1 2 3 5 6
group CORES type 1 5 6
group DRUDES type 4 7 8
variable TK equal 300.0
variable TDK equal 5.0
neighbor 2.0 bin
timestep 0.5
fix DRUDE all drude C N N D C C D D
velocity ATOMS create ${TK} 12345
velocity DRUDES create ${TDK} 12345
delete_bonds ATOMS multi
comm_modify vel yes
compute TATOM NOND temp/com
compute TEMP all temp/drude
fix DTDIR all drude/transform/direct
fix I IONS nvt temp {TK} {TK} 100
fix RIGID ATOMS rigid/nvt/small molecule temp {TK} {TK} 100 # iso {PBAR} {PBAR} 500
fix_modify RIGID temp TATOM
fix_modify I temp TATOM
fix NVT DRUDES nvt temp {TDK} {TDK} 20.0
fix DTINV all drude/transform/inverse
thermo_style custom step cpu etotal ke pe ebond eangle evdwl ecoul elong press vol temp c_TEMP[1] c_TEMP[2]
thermo 100
dump TRAJ all custom 100 dump.lammpstrj id mol type element x y z ix iy iz
dump_modify TRAJ sort id pbc yes
run 50000
write_data data.eq.lmp
Thanks,
Alireza