Hope you are well. My name is Ravi Shankar and I am a PhD student at Imperial College London, UK. I am trying to use the nanoHUB User Simulation Interface for Molecular Modelling in order to compute the Poreblazer Accessible Surface Area, Poreblazer Accessible Pore Volume and Poreblazer Void Volume for a 3-D porous boron oxynitride (BNO) LAMMPS structure. I have followed the instructions and uploaded the LAMMPS file containing the details of the pre-built structure, which I have attached to this message. There doesn't seem to be any issues there. I disable 'Polymerization' and 'Equilibration' as the tutorial says and only run 'Characterization'. However, every time I run the simulation, I keep receiving this error message saying that the "non-zero exit code is 1" and "ValueError: invalid literal for int() with base 10: '0.82911500'.
Would you be able to help with this? Thank you.