Dear all,
I am new to MD and lammps. Recently one problem emerges when I try to
calculate the grain boundary energy of a fcc Ni bicrystal. At the first,
periodic boundary was set for each of the 3 dimensions. Then a bicrystal
with specific orientations was constructed. Before energy minimization,
overlapping or too close atoms were deleted judging by a cut-off distance.
However, an error occurs during the energy minimization after 34 time-steps.
In order to make a detailed description on my question, my input file and
log file are list as follows. I will be so lucky and appreciate if you could
give me some suggestions about my question at your convenient.
Dear all,
I am new to MD and lammps. Recently one problem emerges when I try to
calculate the grain boundary energy of a fcc Ni bicrystal. At the first,
periodic boundary was set for each of the 3 dimensions. Then a bicrystal
with specific orientations was constructed. Before energy minimization,
overlapping or too close atoms were deleted judging by a cut-off distance.
However, an error occurs during the energy minimization after 34 time-steps.
In order to make a detailed description on my question, my input file and
log file are list as follows. I will be so lucky and appreciate if you could
give me some suggestions about my question at your convenient.
nobody here will debug such complex input scripts for you.
please first identify which part of your input exactly triggers the
problem, then construct as simple an input as possible that reproduces
it and post again. that is assuming, that you have not found the
problem yourself in the process, which is quite likely.
axel.