Hello,
I am running a simulation on a system in varying salt concentrations. I have already successfully ran the system in water and 3M NaCl. My higher concentration system reaches its final values for minimization within a few steps, then remains there for the rest of minimization. If I try to run a defrost I get the error “Atom count is inconsistent, cannot write restart file” and several values have very high exponents (energy, pressure, enthalpy). I am re-neighboring every 2 steps and have already tried increasing changing the box bounds and rebuilding the system from scratch. I have visualized my input and no atoms seem to be overlapping. I have attached my data file, minimization, and defrost files. Any advice would be greatly appreciated!
Thank you,
Olivia Cracchiolo
minimization_output.txt (13.7 KB)
minimization.txt (1.07 KB)
defrost_output.txt (3.14 KB)
DefNPT.txt (1.98 KB)
6na_nma_data.txt (329 KB)