Saturday, July 23, 2011

Lammps error, 1-3 bond count is inconsistent

This is a common error in Lammps when we make a mistake in topology file.


This error is specially because of wrong topology for bond information. Check the details in topology file and you will get good results.


In topology file we give bond information, angle information, dihedral information and impropers information.



Lammps Topology File, sample, how to create topology file in lammps

2 ! Number of atoms
H       32.065         4.007             200.3020 2.00 0.000000     0.000000    -0.239227
!Atom atomicweight e(lj parameter) sigma(lj parameter) chrage x y z
O  65.409 2.680 111.7262 -2.0 0.000000     0.000000     1.799227
! Atom atomicweight e(lj parameter) sigma(lj parameter) chrage x y z
1 ! Number of types of bonds
1 299.4923 2.0811 ! Bond-type Bond-force-constant Bond-distance
1 ! Number of bonds
1 1 2 ! type-of-bond atom-numbers-inbeween-a-bond-exists
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0     ! Number of types of angle(For this section also we will do like bonds)
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0     ! Numer of dihedrals (For this section also we will do like bonds)
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0   ! Numer of Impropers (For this section also we will do like bonds)
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