Hey dear all !
I’ve tried to run a minimization job for a mixture of some simple organic molecules (water, CO2, …)
I have used packmol to create the initial geometry of a box with dimensions (21.915,10.9575,10.9575) to get a randomly distributed mixture of the molecules.
Now, i want to minimize the mixture energy so I’ve created the necessary data file and tried to run the minimization job with sd style.
then, i got the following error message:
ERROR on proc 0: Neighbor list overflow, boost neigh_modify one or page
rank 0 in job 120 arak_43420 caused collective abort of all ranks
exit status of rank 0: killed by signal 9
I assume it has something to do with too many neighbors each atom has, but not sure as how to overcome this problem (Can I just use the neigh_modify option without fear of unphysical results? how should I know the right values ? ).
Is this problem often shows up with working with packmol to generate initial structures ?
Your help will be greatly appreciated !