Dear sir,
i am using lammps 31-aug-2018.
i am trying to simulate composite of Kevlar and CNTs using lamps. for which i have 2 data files which contain
for kevlar
1120 atoms
1195 bonds
0 angles
0 dihedrals
40 impropers
6 atom types
7 bond types
0 angle types
0 dihedral types
1 improper types
for CNTs
1152 atoms
0 bonds
0 angles
0 dihedrals
0 impropers
1 atom types
0 bond types
0 angle types
0 dihedral types
0 improper types
if i am using hybrid pair_style pair_style hybrid lj/charmm/coul/long 8.0 10.0 tersoff
while running it i am facing an error
ERROR: Pair coeff for hybrid has invalid style
please look into this
i am writing this code as below.
clear
units metal
dimension 3
boundary p p p
atom_style full
#-------------Potential-------------------
pair_style hybrid lj/charmm/coul/long 8.0 10.0 tersoff
bond_style harmonic
angle_style charmm
dihedral_style charmm
improper_style harmonic
neighbor 4.0 bin
neigh_modify delay 0 every 10 check yes
kspace_style ewald 1.0e-6
special_bonds charmm
#---------------Structure-----------------
read_data k2.data
special_bonds charmm
read_data readdata.cnt
pair_coeff * * CN.tersoff C
Dear sir,
i am using lammps 31-aug-2018.
i am trying to simulate composite of Kevlar and CNTs using lamps. for which i have 2 data files which contain
for kevlar
1120 atoms
1195 bonds
0 angles
0 dihedrals
40 impropers
6 atom types
7 bond types
0 angle types
0 dihedral types
1 improper types
this is suspicious. how come you have bonds and improper interactions, but no angle and dihedrals. that is highly suspicious. how did you generate the data file? were you able to do successful simulations with just the kevlar structure on its own? ~1000 atoms seems rather small for a polymer.
for CNTs
1152 atoms
0 bonds
0 angles
0 dihedrals
0 impropers
1 atom types
0 bond types
0 angle types
0 dihedral types
0 improper types
if i am using hybrid pair_style pair_style hybrid lj/charmm/coul/long 8.0 10.0 tersoff
while running it i am facing an error
ERROR: Pair coeff for hybrid has invalid style
please look into this
no. please you need to look into this. a quick look in the documentation will show you, that for pair style hybrid, the pair_coeff statements (and PairCoeff sections in data files) need to be changed, so that LAMMPS can detect which of the multiple pair styles the specific pair_coeff setting applies to.
this is something, that you will have to do. you cannot just post an e-mail to the mailing list every time you see an error message.
i strongly recommend that you talk to your adviser/supervisor and arrange that you get some proper tutoring in how to learn to use software and in general how to set up and validate MD simulations. at that point and responsible tutor will also remind you, that it is a very bad idea to start with such a complex system when you have no training and experience. so you need to first learn to do simulations correctly with systems that are much easier to set up and results that are known, so you and learn how to correct for mistakes. if you start with a new/complex system, you will never know, if an unexpected result is genuine or the result of a typo or other mistake. especially conceptual mistakes will be almost undetectable at that point. you have to learn the basic concepts and what to expect before.
when looking through your input, i see plenty more questionable choices and settings. so please take your time to go back to a simpler system and explore how to set things up with that first before coming back to this project and also keep in mind, that if you keep posting trivial questions like these (which can be easily resolved by careful study of the documentation) to the mailing list, you will quickly see that people will stop responding. nobody likes to help people that are not making an effort to resolve problems themselves and are not prepare to learn from their mistakes.
axel.