"One or more atoms are time integrated more than once" warning with fix move is OK?

Submitted by kjkostlan on Thu, 08/16/2012 - 08:41

Both fix move and fix nve "count" as integrators, and if an atom is under both it will give us this warning. However, what if motion is only partially fixed? Then we still need an nve/nvt/npt integrator, so the warning must be generated.

Even if all DOF are fixed, it would be just a slight waste of time and not a serious accuracy problem.

ckloss's picture

ckloss | Mon, 08/20/2012 - 22:57

you are correct - if the motion is only partially fixed you should have both integrators active.

Cheers, Christoph