I am trying to replicate simulation mentioned in a research paper. I am getting inconsistent image flag error. I am attaching my script file. can someone help me out?
IL.in (5.9 KB)
IL1.dat (1.3 MB)
This is not an error but a warning and judging from the visualization of the data file, you should get this warning since you do have bonds that “wrap around” periodic boundaries. To enable simulations of these kinds of system is the reason why this is a warning and not an error.
simulation is getting stopped I am trying to minimize the energy in the system
So what does it look like before the simulation stops?
Are there error messages? Other warnings? Unusual output? Unexpected or unphysical energy values?
Nobody here can see what you see. If you want help in debugging your system, you need to do a better job than just saying that the simulation stops. At the very least you should explain what you have tried to narrow down the reason(s) and what you have learned in the process.
Please also note, that there have been lots of discussions in the past about how to “debug” a simulation input. I suggest you try to look those up and learn from them. In the end it is your job to figure out what you are doing wrong and not that of others. You may ask for a hint when you get stuck, but right now your posts are more of the “do my job for me” type and those are not met with much sympathy.
BTW: your data file has no angles, dihedrals, or impropers. This is very unusual for a molecular system.
Also the assigned atom types (and their names) look like you have not assigned any atom types according to the force field, but rather imported names that were assigned by whatever tool(s) you have used to create the system. That is very suspicious and suggests that you may not have assigned atom and force field types correctly (Which force field are you using? Did you apply all parameters and settings from the publication you are trying to reproduce? Does the publication you are following provide any files for reproducing the simulations in it supporting data?)