1. Dear all:
In calculation process, the screen shows:
Reading restart file ...
orthogonal box = (0 0 0) to (53 39 26)
1 by 1 by 1 processor grid
2592 atoms
1296 atoms in group 3
1296 atoms in group 4
Setting up run ...
Memory usage per processor = 19.1797 Mbytes
Step Temp PotEng TotEng Press Enthalpy
10000 1926.6691 -294129.26 -279249.06 12594.583 -269377.78
11000 1932.8164 -294181.44 -279253.76 7075.6532 -273708.06
ia(i1,2) = 21 reax_defs.h::MBONDDEF = 20 after
246444 of 1429623 pairs completed.
STOP Too many bonds on atom. Increase MBONDDEF
What are the reasons this is generated, how to deal with?
how should somebody when you don't provide any useful information
about what you intend to do?
could be the phase of the moon, an evil programmer that doesn't like you,
a totally crappy input file? global warming? your system collapsing?
have a look at, e.g., http://catb.org/~esr/faqs/smart-questions.html
to see how you can get some meaningful answers by asking for
help in a way that it is possible to help you.
cheers,
axel.
This is an internal REAX library error. Often if means your
system has gone bad. But you can boost the param in
lib/reax/reax_defs.h and recompile the library. IT has to
do with how many neighbors and therefore bonds REAX is
inferring for an atom.
Steve