Reason:write_data and run will initialize lmp instance. But map_type will update local. When initialize the map_type once, the items in this map were already mapping to elements in potential file.
Solution: Sure we could set a flag to make the map_type just update once or non-local. But check the code in other potentials, the coeff setting and type mapping are in coeff function. So I think the better solution is move it. init function should only initialize the neighbor list.
FIX:write_data command throws an error
Reason:
write_data
andrun
will initialize lmp instance. But map_type will update local. When initialize the map_type once, the items in this map were already mapping to elements in potential file.Solution: Sure we could set a flag to make the map_type just update once or non-local. But check the code in other potentials, the coeff setting and type mapping are in
coeff
function. So I think the better solution is move it.init
function should only initialize the neighbor list.more GDB debug details here: input file: in.lammps.txt error: NEP_CPU.log fixed: NEP_CPU.fix.log