|From:||Joshua Moore <jdmoore@...1442...>|
|Date:||Wed, 28 Jun 2017 12:59:00 -0400|
velocity.cpp (if you set velocities) and atom.cpp call check_mass in atom.cpp which only checks if the per-type masses are set and gives the error if they are not. It doesn't pass with just per-atom masses set. It appears the check_mass in atom.cpp is always called so long as init is called.
Could there be a switch of error checks in atom.cpp and velocity.cpp based on if the rmass is set? If rmass is set then check that the per-atom masses are set instead of per-type masses?
However, it appears that the per-type masses aren't used in anything I'm doing when the per-atom masses are set so seems safe to set per-type masses to any arbitrary value.
Sent from my iPhone
On Jun 28, 2017, at 6:09 AM, Axel Kohlmeyer <akohlmey@...24...> wrote: