ERROR on proc 0: 1-3 bond count is inconsistent

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1

Dear all,

I want to incorporate two molecules i.e, water and carbon dioxide on substrate using fix_gcmc in lammps. I have read the restrictions section given under fix_gcmc of lammps manual and saw the earlier posts. The link for the earlier post is as follows,

http://lammps.sandia.gov/threads/msg45624.html

I gone through the patch and compiled accordingly. When run the simulations, I got the following error

ERROR on proc 0: 1-3 bond count is inconsistent, I know this is error is due to mistake in making a topology file. I redefined the numbers for bonds , but got the same error. I am attaching the input files that I have considered. Please help to understand this error.

  1. I want to run gcmc calculations for multiple molecules, Can you give some suggestions.

The input read.data file is as follows,
Created by charmm2lammps v1.8.1 on Wed Oct 8 11:25:11 IST 2014

5216 atoms
516 bonds
2 angles
0 dihedrals
0 impropers

15 atom types
4 bond types
2 angle types
0 dihedral types
0 improper types

0.006 41.304 xlo xhi
0.011 71.711 ylo yhi
0.272 27.195 zlo zhi

Masses

1 15.999
2 15.999
3 15.999
4 15.999
5 15.999
6 24.305
7 22.9
8 28.086
9 26.982
10 26.982
11 1.008
12 12.0110 # C of CO2
13 15.9994 # O of CO2
14 15.994 # O of CO2
15 1.008 # O of CO2

Pair Coeffs

1 0.1554 3.166005
2 0.1554 3.166005
3 0.1554 3.166005
4 0.1554 3.166005
5 0.1554 3.166005
6 9.0298e-07 5.264321
7 0.1301 2.350013
8 1.8405e-06 3.302027
9 1.8405e-06 3.302027
10 1.3298e-06 4.271236
11 0 0
12 0.1554 3.166005
13 0.1554 3.166005
14 0.1554 3.166005
15 0.1554 3.166005
Atoms

1 1 8 2.1 4.424 26.807 19.175
2 2 8 2.1 4.434 32.861 19.173
3 3 8 2.1 1.818 31.307 19.139
4 4 8 2.1 1.886 28.338 19.176
5 5 8 2.1 2.816 35.641 24.617
6 6 8 2.1 2.798 29.632 24.62
7 7 8 2.1 5.424 31.165 24.573
8 8 8 2.1 5.354 34.154 24.541
9 9 8 2.1 9.577 26.827 19.10
…
513 3 1 2
514 3 1 3
515 4 1 2
516 4 1 3

Angle Coeffs

1 0.0 180 # HGP1 O311 HGP1
2 0.0 180 # HGP1 O311 HGP1
Angles

1 1 2 1 3 # HGP1 O311 HGP1
2 2 2 1 3 # HGP1 O311 HGP1

Thanks & Regards,

K. Mohan

co2.txt (349 Bytes)

co2_1.txt (359 Bytes)

in.gcmc_test (1.23 KB)

2

Dear all,
               I want to incorporate two molecules i.e, water and carbon
dioxide on substrate using fix_gcmc in lammps. I have read the restrictions
section given under fix_gcmc of lammps manual and saw the earlier posts. The
link for the earlier post is as follows,

http://lammps.sandia.gov/threads/msg45624.html

I gone through the patch and compiled accordingly. When run the simulations,
I got the following error

ERROR on proc 0: 1-3 bond count is inconsistent, I know this is error is due
to mistake in making a topology file. I redefined the numbers for bonds ,
but got the same error. I am attaching the input files that I have
considered. Please help to understand this error.

the data file is missing.

2) I want to run gcmc calculations for multiple molecules, Can you give some
suggestions.

LAMMPS doesn't support that currently.

3

Hello sir,

Please find the attached data file. But in the following post, you have given a patch to run gcmc for multiple molecules.

link: http://lammps.sandia.gov/threads/msg45616.html

Thanks & Regards,

K. Mohan Maruthi

test_org.data (370 KB)

4

Hello sir,
               Please find the attached data file. But in the following
post, you have given a patch to run gcmc for multiple molecules.

link: http://lammps.sandia.gov/threads/msg45616.html

no, i have not. you have to pay more attention to what is shown there
and follow the entire discussion. the CH4 "molecule" in that example
is using a united atom model, i.e. it is represented by a single point
with an LJ potential. so the simulation is using only one molecule
with fix gcmc.

axel.

5

Dear all,
               I want to incorporate two molecules i.e, water and carbon
dioxide on substrate using fix_gcmc in lammps. I have read the restrictions
section given under fix_gcmc of lammps manual and saw the earlier posts. The
link for the earlier post is as follows,

http://lammps.sandia.gov/threads/msg45624.html

I gone through the patch and compiled accordingly. When run the simulations,
I got the following error

ERROR on proc 0: 1-3 bond count is inconsistent, I know this is error is due
to mistake in making a topology file. I redefined the numbers for bonds ,
but got the same error. I am attaching the input files that I have
considered. Please help to understand this error.

your (modified) data file defines the same pair of bonds twice.