I get error: ERROR: Lost atoms: original 120 current 84 (src/thermo.cpp:438)
in.file in attachments
What is not right?
in.file (1.44 KB)
“Lost atoms usually indicate bad dynamics” - what is bad?
сб, 24 июл. 2021 г., 15:32 Axel Kohlmeyer <[email protected]>:
Bad geometry, Bad parameters, Bad settings.
When atoms cross a fixed boundary and leave the simulation domain they are “lost”. Something that is really common is that the system is initialized with atoms too close to each other and so they shoot too far outside the box in a single timestep even if you have a fix wall/reflect
most cases of lost atoms are NOT due to fixed boundaries but either due to atoms moving too fast so that they pass through multiple simulation (sub)domains too quickly or by the box changing too much, which can have the same effect. this is often more pronounced when running in parallel because there are smaller subdomains and because with just one MPI rank atoms can usually still be found by their atom ID (if those are in use, they are lost if not) because all atoms are still present in the one domain.