Dear Mr. Plimpton,
Sorry to trouble you so much time. I hope to define a long LJ cutoff radius (i.e. 50 Angstrom or 100 Angstrom). However, the Errors are shown : Neighbor list overflow, boost neigh_modify one. If cutoff radius is smaller than 14 Angstrom, then it can run. The input file is attached in the file. The two structures are a sphere and a plate, respectively. I hope to let them close each other and calculate their total energy. So the cutoff radius should be defined longer enough in order to obtain an accurate results. I checked the kspace command, but it is only for potential 1/r^6 interactions and Coulombic interactions. Could you please tell me how to do it?
Thank you so much help!
Have a nice day!
Junhua
Dear Mr. Plimpton,
Sorry to trouble you so much time. I hope to define a long LJ cutoff
radius (i.e. 50 Angstrom or 100 Angstrom). However, the Errors are shown :
Neighbor list overflow, boost neigh_modify one. If cutoff radius is smaller
well, did you read up on this in the documentation?
if not, then please do so, since this will explain why
and what you have to do.
than 14 Angstrom, then it can run. The input file is attached in the file.
The two structures are a sphere and a plate, respectively. I hope to let
them close each other and calculate their total energy. So the cutoff radius
should be defined longer enough in order to obtain an accurate results. I
checked the kspace command, but it is only for potential 1/r^6 interactions
and Coulombic interactions. Could you please tell me how to do it?
it is all in the manual. all you need to do is read it and pay attention
to what the lammps errors and warnings mean (those are categorized
and listed in the manual as well).
axel.
The pair_style lj/cut command defines the cutoff - you can set it
to whatever you want. With a 100 Angs cutoff that's a lot
of neighbors so the neigh_modify command options will be
needed to boost the default neighbor list params.
Steve