Thanks Dr. Axel. I am not using the atype and dtype keywords in the fix bond/create (Lammps aug15 version) presently, so I do not have to allocate space for angles and dihedrals.
I allocated space for new bonds that are to be formed in the header file and also used the extra keyword when I use the special_bonds command which I have mentioned previously. The implementation is given below,
special_bonds lj/coul 0 1 1 extra 2
fix 2 crosslink bond/create 1 1 9 13 2 prob 0.5 85784 iparam 1 1 jparam 2 9
and in the input script I added the line
2 extra special per atom
I get the same error when I run the input script.
“ERROR on proc 0: Special list size. exceeded in fix bond/create (…/fix_bond_create.cpp:761)”.
Is this implementation of the fix bond/create correct ?
Also, it is not clear what is the value that should follow the extra keyword in the special_bonds command.
special_bonds lj/coul 0 1 1 extra ?
Does this value (N= 1-2 1-3 1-4 interactions to save space for) denote per atom value.
I have also tried changing the value that follows the extra keyword (3,4…). No use.
Any suggestions to clarify this issue would be helpful.
Thanks
Arun
Thanks Dr. Axel. I am not using the atype and dtype keywords in the fix
bond/create (Lammps aug15 version) presently, so I do not have to allocate
space for angles and dihedrals.
I allocated space for new bonds that are to be formed in the header file and
also used the extra keyword when I use the special_bonds command which I
have mentioned previously. The implementation is given below,
special_bonds lj/coul 0 1 1 extra 2
fix 2 crosslink bond/create 1 1 9 13 2 prob 0.5 85784
iparam 1 1 jparam 2 9
and in the input script I added the line
2 extra special per atom
I get the same error when I run the input script.
"ERROR on proc 0: Special list size. exceeded in fix bond/create
(../fix_bond_create.cpp:761)".
Is this implementation of the fix bond/create correct ?
Also, it is not clear what is the value that should follow the extra keyword
in the special_bonds command.
special_bonds lj/coul 0 1 1 extra ?
Does this value (N= 1-2 1-3 1-4 interactions to save space for) denote per
atom value.
yes, and it would require all topological 1-2, 1-3 and 1-4 pairs. even
if they are not excluded later.
this topic was just mentioned in another thread on the mailing list
today and the documentation will be updated
I have also tried changing the value that follows the extra keyword
(3,4....). No use.
you may need a much larger number. try 24 or 32.
axel.