[lammps-users] ERROR: Pair coeff for hybrid has invalid style

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1

Dear Lammps Users,

I would be glad if someone can point out what I am doing wrong.
I am using pair_style hybrid for tip4p and a tabulated potential.

And here is the output with the ERROR

pair_style hybrid lj/cut/coul/long/tip4p 1 2 1 1 0.125 15.0 table linear 190

kspace_style pppm/tip4p 0.00001
bond_style harmonic
angle_style harmonic
read_data data.h2ice
Scanning data file …
2 = max bonds/atom
1 = max angles/atom
Reading data file …
orthogonal box = (-21 -21 -21) to (21 21 21)
1 by 1 by 1 processor grid
3001 atoms
2000 bonds
1000 angles
Finding 1-2 1-3 1-4 neighbors …
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors

group water type 1 2
3000 atoms in group water
group H2 type 3
1 atoms in group H2

pair_coeff 1 1 lj/cut/coul/long/tip4p 0.16275 3.16435
pair_coeff 2 2 lj/cut/coul/long/tip4p 0.00000 0.00000
pair_coeff 1 3 water.table WATER_H2 10.0
ERROR: Pair coeff for hybrid has invalid style

Here is the part of the input script:

tip4p water and H2 MD calculation

units real
atom_style full

echo both

pair_style hybrid lj/cut/coul/long/tip4p 1 2 1 1 0.125 15.0 table linear 190

kspace_style pppm/tip4p 0.00001
bond_style harmonic
angle_style harmonic
read_data data.h2ice

group water type 1 2
group H2 type 3

pair_coeff 1 1 lj/cut/coul/long/tip4p 0.16275 3.16435
pair_coeff 2 2 lj/cut/coul/long/tip4p 0.00000 0.00000
pair_coeff 1 3 water.table WATER_H2 10.0

neighbor 2.0 bin
neigh_modify delay 5
#neigh_modify delay 0 every 1 check yes page 1000000

timestep 1.0

thermo_style custom step temp epair press vol lx ly lz
…
…

Thanks for your help.

Vijay

2

The problem is you left out “table” after “1 3” in the last pair_coeff statement. Therefore, LAMMPS thinks the pair_style is “water.table” and tries to find that, when what you want is

pair_coeff 1 3 table water.table WATER_H2 10.0

–AEI

3

Thank You Ahmed.

That fixed the pair_coeff error, but looks like I have run into some other problems.

p0_25305: p4_error: interrupt SIGSEGV: 11
Killed by signal 2.
Killed by signal 2.
Killed by signal 2.
p0_25305: (4.343750) net_send: could not write to fd=4, errno = 32

Will try to figure that out and if unsuccessful, will get back for some help again.

Thank You,
Vijay

4

I found the error. It was missing numbers after R line in the tabulated data as suggested in the documentation.

N 500 R 1.0 10.0           (N, R, RSQ, BITMAP, FPRIME parameters)

Thank You,


Vijay