I have been simulating a big rigid molecule in a srd solvent. I was getting the error - Fix SRD: too many big particles in bin.
In the debugging process I disabled the line - error->one(FLERR,“Fix SRD: too many big particles in bin”); and rerun the simulation. My simulation run fine and at the end I visualize my big molecule in VMD.
It didn’t collapse or nothing like that happened. So I am sure, I never have more than 30 big particles in any srd bin.
I checked the LAMMPS mailing list, some one also had a similar problem when simulating a wall. They argued that they also don’t have more than 30 particles in the SRD bin.
Then, I have added these two lines to the fix_srd.cpp file -
if (nbinbig[jbin] > 0)
printf("\n%d %d %d \n", nbinbig[jbin]);
I have just 500 big particles in my system, but this line printed to the output much more than 500 times with each bin having only 1 big particle at the first step of my simulation …
So I think, something is wrong in the nbinbig[jbin] counting which is giving the error - Fix SRD: too many big particles in bin.
Increasing the ATOMPERBIN value from 30 to a higher value (even 200) only delaying the error by few thousand steps more.
Could you please look in to it …
Thank you very much.