Lost atoms during fix nve, boundary (s s s) calculation

Dear Lammps users,

I am trying to simulate thermal equilibrium of NiTi b19’ phase at a certain temperautre(10K). However, I am keep having a message that says “lost atoms: original 14238 current 14237 (thermo.cpp:385)”. Basically, I am setting atoms in correct positions and controlling temperature using “fix nve” and “fix temp/rescale”. Once this problem is fixed, I am planning to increase and decrease temperature using the same commands(fix nve & fix temp/rescale)

Can anyone tell which part of my code is causing the problem?

Currently, my boundary condition is (s s s) when I am losing atoms. If boundary condition is changed to (p p p), losing atom problem does not occur.

I appreciate you help.

Jacob Lee

I am attaching my code as following;

Do you lose atoms when running on one proc?
Try visualizing where the atoms are going. In parallel,
you still shouldn’t lose atoms with boundary sss unless
one or more atoms is moving a long distance
between re-neighborings. You can set that frequency
with neigh_modify delay 0 check yes every 1.