Problems with pair coeff for hybrid having invalid style

Hi,

Sorry to bother you. Recently I’ve run a lammps file and met problems saying that pair coeff for hybrid have invalid style. I really hope you can help me to see what causes such fault? I use the input:

pair_style hybrid/overlay lj/cut/tip4p/long 12 13 22 45 0.15 9.5 lj/cut/coul/long 9.5

The pair_style of hybrid/overlay lj/cut/tip4p/long lj/cut/coul/long runs well in another case,but I have the problem when change the data file and write another input file. I already checked my Oatom Hatom btype atype and there is no fault with these four numbers. The total numbers of atom types in this case is 13. Thanks a lot and here is part of my input file:

log.0923

dimension 3
boundary p p p
units real

atom_style full
pair_style hybrid/overlay lj/cut/tip4p/long 12 13 22 45 0.15 9.5 lj/cut/coul/long 9.5

#--------------Atom Definition-----------
read_data aftermin.data # read data

#--------------Settings-------------------

pair_coeff 1 1 lj/cut/coul/long 0.148 3.61705 9.5
pair_coeff 1 2 lj/cut/coul/long 0.0759736797 3.7440021021 9.5
pair_coeff 1 3 lj/cut/coul/long 0.0759736797 3.7440021021 9.5
pair_coeff 1 4 lj/cut/coul/long 0.1836954001 3.2162038569 9.5
pair_coeff 1 5 lj/cut/coul/long 0.1538830725 3.5450636659 9.5
pair_coeff 1 6 lj/cut/coul/long 0.0759736797 3.7440021021 9.5
pair_coeff 1 7 lj/cut/coul/long 0.074993333 2.976854714 9.5
pair_coeff 1 8 lj/cut/coul/long 0.148 3.61705 9.5
pair_coeff 1 9 lj/cut/coul/long 0.1836954001 3.2162038569 9.5
pair_coeff 1 10 lj/cut/coul/long 0.1836954001 3.2162038569 9.5
pair_coeff 2 2 lj/cut/coul/long 0.039 3.87541 9.5
pair_coeff 2 3 lj/cut/coul/long 0.039 3.87541 9.5
pair_coeff 2 4 lj/cut/coul/long 0.0942974019 3.3290869634 9.5
pair_coeff 2 5 lj/cut/coul/long 0.0789936706 3.6694891741 9.5
pair_coeff 2 6 lj/cut/coul/long 0.039 3.87541 9.5
pair_coeff 2 7 lj/cut/coul/long 0.0384967531 3.081337086 9.5
pair_coeff 2 8 lj/cut/coul/long 0.0759736797 3.7440021021 9.5
pair_coeff 2 9 lj/cut/coul/long 0.0942974019 3.3290869634 9.5
pair_coeff 2 10 lj/cut/coul/long 0.0942974019 3.3290869634 9.5
pair_coeff 3 3 lj/cut/coul/long 0.039 3.87541 9.5
pair_coeff 3 4 lj/cut/coul/long 0.0942974019 3.3290869634 9.5
pair_coeff 3 5 lj/cut/coul/long 0.0789936706 3.6694891741 9.5
pair_coeff 3 6 lj/cut/coul/long 0.039 3.87541 9.5
pair_coeff 3 7 lj/cut/coul/long 0.0384967531 3.081337086 9.5
pair_coeff 3 8 lj/cut/coul/long 0.0759736797 3.7440021021 9.5
pair_coeff 3 9 lj/cut/coul/long 0.0942974019 3.3290869634 9.5
pair_coeff 3 10 lj/cut/coul/long 0.0942974019 3.3290869634 9.5
pair_coeff 4 4 lj/cut/coul/long 0.228 2.85978 9.5
pair_coeff 4 5 lj/cut/coul/long 0.1909973822 3.1521951411 9.5
pair_coeff 4 6 lj/cut/coul/long 0.0942974019 3.3290869634 9.5
pair_coeff 4 7 lj/cut/coul/long 0.0930806102 2.6469558377 9.5
pair_coeff 4 8 lj/cut/coul/long 0.1836954001 3.2162038569 9.5
pair_coeff 4 9 lj/cut/coul/long 0.228 2.85978 9.5
pair_coeff 4 10 lj/cut/coul/long 0.228 2.85978 9.5
pair_coeff 5 5 lj/cut/coul/long 0.16 3.47451 9.5
pair_coeff 5 6 lj/cut/coul/long 0.0789936706 3.6694891741 9.5
pair_coeff 5 7 lj/cut/coul/long 0.0779743548 2.917609512 9.5
pair_coeff 5 8 lj/cut/coul/long 0.1538830725 3.5450636659 9.5
pair_coeff 5 9 lj/cut/coul/long 0.1909973822 3.1521951411 9.5
pair_coeff 5 10 lj/cut/coul/long 0.1909973822 3.1521951411 9.5
pair_coeff 6 6 lj/cut/coul/long 0.039 3.87541 9.5
pair_coeff 6 7 lj/cut/coul/long 0.0384967531 3.081337086 9.5
pair_coeff 6 8 lj/cut/coul/long 0.0759736797 3.7440021021 9.5
pair_coeff 6 9 lj/cut/coul/long 0.0942974019 3.3290869634 9.5
pair_coeff 6 10 lj/cut/coul/long 0.0942974019 3.3290869634 9.5
pair_coeff 7 7 lj/cut/coul/long 0.038 2.44997 9.5
pair_coeff 7 8 lj/cut/coul/long 0.074993333 2.976854714 9.5
pair_coeff 7 9 lj/cut/coul/long 0.0930806102 2.6469558377 9.5
pair_coeff 7 10 lj/cut/coul/long 0.0930806102 2.6469558377 9.5
pair_coeff 8 8 lj/cut/coul/long 0.148 3.61705 9.5
pair_coeff 8 9 lj/cut/coul/long 0.1836954001 3.2162038569 9.5
pair_coeff 8 10 lj/cut/coul/long 0.1836954001 3.2162038569 9.5
pair_coeff 9 9 lj/cut/coul/long 0.228 2.85978 9.5
pair_coeff 9 10 lj/cut/coul/long 0.228 2.85978 9.5
pair_coeff 10 10 lj/cut/coul/long 0.228 2.85978 9.5

pair_coeff 1 12 lj/cut/coul/long 0.1514595656 3.3773849174 9.5
pair_coeff 2 12 lj/cut/coul/long 0.0777495981 3.495925196 9.5
pair_coeff 3 12 lj/cut/coul/long 0.0777495981 3.495925196 9.5
pair_coeff 4 12 lj/cut/coul/long 0.1879893614 3.0030987676 9.5
pair_coeff 5 12 lj/cut/coul/long 0.1574801575 3.3101683848 9.5
pair_coeff 6 12 lj/cut/coul/long 0.0777495981 3.495925196 9.5
pair_coeff 7 12 lj/cut/coul/long 0.0767463354 2.7796088559 9.5
pair_coeff 8 12 lj/cut/coul/long 0.1514595656 3.3773849174 9.5
pair_coeff 9 12 lj/cut/coul/long 0.1879893614 3.0030987676 9.5
pair_coeff 10 12 lj/cut/coul/long 0.1879893614 3.0030987676 9.5

pair_coeff 11 * lj/cut/coul/long 0 0 9.5
pair_coeff 13 * lj/cut/coul/long 0 0 9.5

pair_coeff 12 12 lj/cut/tip4p/long 0.155 3.1536 9.5
pair_coeff 13 13 lj/cut/tip4p/long 0 0 9.5
pair_coeff 12 13 lj/cut/tip4p/long 0 0 9.5

bond_style harmonic
angle_style harmonic
dihedral_style harmonic
improper_style cvff
kspace_style pppm/tip4p 0.0001 #set forcefield
neighbor 5.0 bin # ai

group layer1 id 1574:14005
fix 2a layer1 setforce 0.0 0.0 0.0

Which pair coeff command triggers the error? If you run with -echo screen you

can tell.

Steve

Hi,

  Sorry to bother you. Recently I've run a lammps file and met problems
saying that pair coeff for hybrid have invalid style. I really hope you
can help me to see what causes such fault? I use the input:
            pair_style hybrid/overlay lj/cut/tip4p/long 12 13 22 45 0.15
9.5 lj/cut/coul/long 9.5

​this is a very odd choice:

1) why use hybrid/overlap (which is meant to *add* potential functions) and
not hybrid (which is meant to alternate between potential functions)?
    adding lj/cut/coul/long to lj/cut/tip4p/long would add short range
contributions from coulomb twice, but long-range (via kspace style) only
once.
    so you very likely want hybrid and *not* hybrid/overlay

2) there is actually no reason to use a hybrid potential for
lj/cut/coul/long and lj/cut/tip4p/long in the first place, because you can
use the latter for *all* atoms. lj/cut/tip4p/long will behave like
lj/cut/coul/long for all atoms except for the two types flagged as water
oxygen and hydrogen.

that should allow to simplify your input massively and then it is unlikely
you will get a problem with the pair_coeff statements.

is there by any chance a Pair Coeffs section in the data file?

axel.