Sir,
While trying to run the input script I am facing an error as follows
ERROR on proc 12: Bond atoms 20842 20843 missing on proc 12 at step 0
How can I fix such type of errors? What parameters do I need to look at?
Arko
Sir,
While trying to run the input script I am facing an error as follows
ERROR on proc 12: Bond atoms 20842 20843 missing on proc 12 at step 0
How can I fix such type of errors? What parameters do I need to look
at?
this kind of error typically happens when atoms move too fast.
but since this is at step 0, more likely your initial coordinates
are not ok. for example you could have a bond that crosses
the periodic boundary but have not the proper image flags set.
cheers,
axel.
More specifically it means a processor that owns one of the atoms
cannot find the 2nd one, which means it is too far away. If you
look at the coords of those 2 atoms in your data file, I imagine
there is something wrong, e.g. they are far apart.
Steve