fixed atoms cost huge resources

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1

Dear all,

I have two groups of atoms (say group A has many atoms, group B has relatively few atoms). Group A atoms are fixed, but they will still cost huge resources due to the large number of atoms in group A, i.e., computing the interactions between atoms both in group A, which is a waste of resources.

Is there any commands to solve this problem?

Best,
Xiong Wei

2

Dear all,

I have two groups of atoms (say group A has many atoms, group B has relatively few atoms). Group A atoms are fixed, but they will still cost huge resources due to the large number of atoms in group A, i.e., computing the interactions between atoms both in group A, which is a waste of resources.

Is there any commands to solve this problem?

Yes. Check out:

neigh_modify exclude

Axel