Dear all,
Thank you so much for your advice and I have already tried my best to
simplify my input files once more. New code is listed as follows to describe
my question which emerges when I try to calculate the grain boundary energy
of a fcc Ni bicrystal. Before an error occurred, periodic boundary was set
for each of the 3 dimensions and a bicrystal with specific orientations was
constructed. Then this error occurs during the energy minimization after 34
time-steps in accompany with a message which shows that an atom was lost
during the minimization. Besides, this error occurs only when the code was
performed in a parallel run via a mpirun command on Linux, but not happen
when it runs on Windows via the lmp_win_no-mpi.exe for Windows. So my
question is why an atom can be lost during energy minimization in a box with
period boundaries in all dimensions, and if there is a solution to this
problem.
I will be so lucky and appreciate if you could give me some suggestions
about my question at your convenient.
Yours sincerely
My input file:
################################## Initiallize Simulation