Thanks Dr. Axel. I just the changed the value of that follows the extra keyword to 100 and fix bond/create command worked. I still do not know why though. Will wait for the new patch and updated version of the document for the special bonds command.
Thanks Dr. Axel and Joanne Budzien.
Arun
Thanks Dr. Axel. I just the changed the value of that follows the extra
keyword to 100 and fix bond/create command worked. I still do not know why
though. Will wait for the new patch and updated version of the document for
the special bonds command.
just have a look at the output of some of the runs in the examples or
bench directory for systems with bonds.
in bench/log.1Feb14.rhodo.fixed.linux.1 for example, you will find.
4 = max # of 1-2 neighbors
12 = max # of 1-3 neighbors
24 = max # of 1-4 neighbors
26 = max # of special neighbors
for this system *with* all bonds defined, you need room for 26 special
neighbors per atom. that is the maximum for all examples bundled with
LAMMPS.
now you can look at what is detected for your system from the data
file and then you can estimate with how many additional entries you
need to top off the special list.
since this is per atom data, you don't want to set it too large to
avoid wasting a lot of memory. especially when you plan on running
very large systems. if that doesn't worry you, you can stick with the
100.
axel.