When the coordinates are $\sim 10^9$ times the box length, finding the periodic distance between two atoms fails because the potential tries to express the cartesian distance as a 32-bit integer times the box length. This is in a piece of code that needs to be fast, so we can't raise an exception always. Ideally, there should be an assertion that needs to be disabled for production runs.
When the coordinates are$\sim 10^9$ times the box length, finding the periodic distance between two atoms fails because the potential tries to express the cartesian distance as a 32-bit integer times the box length. This is in a piece of code that needs to be fast, so we can't raise an exception always. Ideally, there should be an assertion that needs to be disabled for production runs.