I have tested some long chains by using the fix bond/swap ,but ,to my surperised,my configs.eq.DBH is not correct,its coordinates are large(more larger than initial coordinates(below—configs.eq.DBH)) and its bond length is also larger than the average bond length .so I check the linked bond after bond_swap in restart_datafile.I find some faults about bonds(below----restart_30000 datafile),such as 11273 and 11749,which are the same on the linked bond.
I look for many literatures and don’t find any hints. So I don’t know what to do,whether is my input script wrong?
I have tested some long chains by using the fix bond/swap ,but ,to my
surperised,my configs.eq.DBH is not correct,its coordinates are large(more
larger than initial coordinates(below---configs.eq.DBH)) and its bond length
you are writing out unwrapped coordinates. molecules can spread out as
they pass through periodic boundaries. you also need to check whether
you have a center of mass drift.
is also larger than the average bond length .so I check the linked bond
without knowing how you computed this, e.g. whether you properly
applied PBC, there is nothing to comment.
after bond_swap in restart_datafile.I find some faults about
bonds(below----restart_30000 datafile),such as 11273 and 11749,which are the
same on the linked bond.
hmmm... do you have an up-to-date version of LAMMPS?
I look for many literatures and don't find any hints. So I don't know
what to do,whether is my input script wrong?
there is not much more to say without a simple way to reproduce this
and verification that this is not a bug that has already been fixed.