Dear all,
I’m simulating amorphous SiO2 with tersoff potential. I prepared data file of ASiO2 from Inorganic builder
it is like this
"
LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.2 on Tue May 13 12:49:32 IST 2014
300 atoms
330 bonds
0 angles
0 dihedrals
0 impropers
12 atom types
1 bond types
0 angle types
0 dihedral types
0 improper types
-10.444999 14.444999 xlo xhi
-10.444999 14.444999 ylo yhi
-2.012500 4.935500 zlo zhi
Dear all,
I’m simulating amorphous SiO2 with tersoff potential. I prepared data file of ASiO2 from Inorganic builder
it is like this"
LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.2 on Tue May 13 12:49:32 IST 2014
300 atoms
330 bonds
0 angles
0 dihedrals
0 impropers
12 atom types
1 bond types
0 angle types
0 dihedral types
0 improper types
-10.444999 14.444999 xlo xhi
-10.444999 14.444999 ylo yhi
-2.012500 4.935500 zlo zhiPair Coeffs
1 O11
2 O12
3 O13
4 O14
5 O21
6 O22
7 O23
8 O24
9 SI1
10 SI2
11 SI3
12 SI4
Bond Coeffs
1
Masses
1 15.999400 # O11
2 15.999400 # O12
3 15.999400 # O13
4 15.999400 # O14
5 15.999400 # O21
6 15.999400 # O22
7 15.999400 # O23
8 15.999400 # O24
9 28.085501 # SI1
10 28.085501 # SI2
11 28.085501 # SI3
12 28.085501 # SI4Atoms
1 1 9 0.000000 -8.951000 -8.951000 -1.474000 # SI1 SIO2
2 1 1 0.000000 -9.251000 -9.931000 -0.234000 # O11 SIO2
3 1 10 0.000000 -6.961000 -6.961000 2.000000 # SI2 SIO2
4 1 2 0.000000 -6.661000 -5.981000 3.240000 # O12 SIO2
5 1 11 0.000000 -9.450000 -6.462000 0.263000 # SI3 SIO2
6 1 3 0.000000 -8.470000 -6.762000 1.503000 # O13 SIO2
7 1 12 0.000000 -6.462000 -9.450000 3.737000 # SI4 SIO2
8 1 4 0.000000 -7.442000 -9.150000 4.977000 # O14 SIO2
9 1 5 0.000000 -9.150000 -7.442000 -0.977000 # O21 SIO2
10 1 6 0.000000 -6.762000 -8.470000 2.497000 # O22 SIO2
…My input script is like this
units metal
atom_style fullboundary p p p
newton ondimension 3
read_data data.SiO2pair_style tersoff
pair_coeff * * SiO.tersoff O SiI’m getting an error like this
“ERROR: Incorrect args for pair coefficients (…/pair_tersoff.cpp:275)”Please help.
Please RTFM. Your pair_coeff statement is obviously wrong.
Dear axel,
Please highlight the error in that pair coeff statement.
Dear axel,
Please highlight the error in that pair coeff statement.
your data file defines 12 atom types, but you provide only 2. how *can*
that work?
please read http://lammps.sandia.gov/doc/pair_tersoff.html until you
understand. if you cannot even figure such an extremely trivial thing out,
how can you expect to get anything right?
axel.
Dear axel,
I identified the problem with 12 atom types and tried this :
"pair_style tersoff
pair_coeff * * SiO.tersoff O11 O12 013 014 021 022 023 024 SI1 SI2 SI3 SI4 "
I’m getting this
ERROR: Potential file is missing an entry
Then I’m clueless what to change in potential file.
When I tried this
pair_style tersoff
pair_coeff * * SiO.tersoff O O O O O O O O SI SI SI SI
I’m getting
ERROR: Expected floating point parameter in input script or data file
When I tried this
pair_style tersoff
pair_coeff * * SiO.tersoff O O O O O O O O SI SI SI SII'm getting
*ERROR: Expected floating point parameter in input script or data file *
how many more times do you want me to RTFM you?
start here: http://lammps.sandia.gov/doc/Section_errors.html
Dear axel,
I checked it sir, But what is the value it is expecting is clueless. Hope I doesn’t hurt you more.
Dear axel,
I checked it sir, But what is the value it is expecting is
clueless. Hope I doesn't hurt you more.
no, you didn't check thoroughly enough (and didn't report the error
completely as well). LAMMPS will *tell* you from which source that error
originates from and the URL is pointed out explains how to debug an input
script using the echo command or command line flag. all you have to do is
add 2 and 2 and make sure you don't get 5 as a result.
axel.
Thank you axel, for being kind to me.