Hello,
I know this question has been asked in some form before, but I am curious as to what might be going on here.
I have 2 data files of silica. One has 1296 atoms, the other 9 atoms (unit cell).
I am using a tabulated potential as part of a hybrid potential form.
The 1296 atom data file works great - no issues.
When I Take the first 9 atoms from the 1296 atom data file and attempt to run a simulation, I get this error:
“Pair distance < table inner cutoff”
I get this error even with replicating to over 1million atoms.
Now I realize the answer may just be to make the inner cutoff smaller (It is currently 1 Angstrom). But these atoms are separated by more than 1 Angstrom - As I said, they have the exact coordinates from the data file with 1296 atoms that works fine.
Any ideas why loading in a small system and replicating produces this error, but having a larger data file to begin with does not? Has this been resolved before?
Ben
Hello,
I know this question has been asked in some form before, but I am curious as
to what might be going on here.
I have 2 data files of silica. One has 1296 atoms, the other 9 atoms (unit
cell).
I am using a tabulated potential as part of a hybrid potential form.
The 1296 atom data file works great - no issues.
When I Take the first 9 atoms from the 1296 atom data file and attempt to
run a simulation, I get this error:
"Pair distance < table inner cutoff"
I get this error even with replicating to over 1million atoms.
Now I realize the answer may just be to make the inner cutoff smaller (It is
currently 1 Angstrom). But these atoms are separated by more than 1 Angstrom
- As I said, they have the exact coordinates from the data file with 1296
atoms that works fine.
Any ideas why loading in a small system and replicating produces this error,
but having a larger data file to begin with does not? Has this been resolved
before?
nobody can say anything without actually seeing those inputs.
my guess is that you have close contacts through periodic boundaries,
i.e. a bad input.
The key is the treatment of your periodic boundaries when the system is reduced to 9 atoms. As Axel said, you likely had a bad input due to bad boundary conditions.
Ray
I.e. if you changed your box size when you shrunk the # of atoms,
then you have a totally different problem, not a subset of the
original.
Steve