CO2 + H2O mixture with thole dampening


I am trying to run a mixture of polarizable CO2 (with drude oscillator and thole dampening) with a nonpolarizable Exp-6 water. I have applied Thole dampening between every Drude particle and Drude Core, but not the “N” (neither Drude particle nor Core) atoms. The energies from the output look reasonable, however, after the 0 step, I immediately get errors:

“ERROR on proc 2: Bond atoms 292 295 missing on proc 2 at step 1” or other bond atom numbers. I output energies that are rather reasonable, but the simulation crashes after the 0 step calculation. I have tried changing the initial configuration from generating random configurations to using the “replicate” function, but the simulation still will not run. I have attached the input and data files, can you please take a look and give me some suggestions on how to run this?

Thank you,


data.mixture_unit (1 KB)

in.mixture (4.8 KB)