Hello
I am trying to create 2 types of atoms randomly wit 3 bond types between 1-1,1-2 and 2-2 using the following script.
But I have inconsistency error in 1-3 bond count.
lattice fcc 0.11
region box block 0 200 0 200 0 200
create_box 2 box bond/types 3 extra/bond/per/atom 1 #angle/types 6 extra/angle/per/atom 3
create_atoms 2 random 60000 56789 NULL
#Masses
mass 1 0.104252314
mass 2 0.104252314
#special_bonds lj/coul 0.0 0.0 0.5
create_bonds single/bond 1 1 1
create_bonds single/bond 2 1 2
create_bonds single/bond 3 2 2
I have gone through the previous posts in relation to this error. But I could not find where I have gone wrong.
Could someone please help me in solving this error.
Hello
I am trying to create 2 types of atoms randomly wit 3 bond types between
1-1,1-2 and 2-2 using the following script.
But I have inconsistency error in 1-3 bond count.
lattice fcc 0.11
region box block 0 200 0 200 0 200
create_box 2 box bond/types 3 extra/bond/per/atom 1 #angle/types 6
extra/angle/per/atom 3
create_atoms 2 random 60000 56789 NULL
#Masses
mass 1 0.104252314
mass 2 0.104252314
#special_bonds lj/coul 0.0 0.0 0.5
create_bonds single/bond 1 1 1
create_bonds single/bond 2 1 2
create_bonds single/bond 3 2 2
I have gone through the previous posts in relation to this error. But I
could not find where I have gone wrong.
Could someone please help me in solving this error.
why don't you just write a small program to generate a data file instead?
you'll save yourself a lot of trouble and complication. building a topology
from within LAMMPS is very complex and error prone, since everything has to
be done in parallel (even if only on a single processor).
axel.
Hello
I am trying to create 2 types of atoms randomly wit 3 bond types between
1-1,1-2 and 2-2 using the following script.
But I have inconsistency error in 1-3 bond count.
lattice fcc 0.11
region box block 0 200 0 200 0 200
create_box 2 box bond/types 3 extra/bond/per/atom 1 #angle/types 6
extra/angle/per/atom 3
create_atoms 2 random 60000 56789 NULL
#Masses
mass 1 0.104252314
mass 2 0.104252314
#special_bonds lj/coul 0.0 0.0 0.5
create_bonds single/bond 1 1 1
create_bonds single/bond 2 1 2
create_bonds single/bond 3 2 2
I have gone through the previous posts in relation to this error. But I
could not find where I have gone wrong.
apart from making your life needlessly complicated, you are also creating
incorrect bonds.
there cannot be a bond between an atom and itself. so these two commands
are invalid and the immediate cause for the error message.
create_bonds single/bond 1 1 1
create_bonds single/bond
3 2 2
could it be, that you don't want the "single/bond" keyword but rather the
"many" keyword instead?
axel.