Hi all,
I got this error message that state ERROR: Incorrect args for angle coefficients when I run my input script.
I believe I have correctly provided the arguments for Angle_Style Class2. Could someone help me identify any mistakes?
Input Script
units real
atom_style full
pair_style lj/cut/coul/long 10.0
bond_style hybrid morse harmonic
**angle_style class2**
dihedral_style class2
improper_style class2
.
.
.
Data File
MOF-574 deformed lattice loaded with argon
24674 atoms
11 atom types
20512 bonds
8 bond types
44589 angles
13 angle types
34560 dihedrals
2 dihedral types
10752 impropers
4 improper types
4.0000000002038405e-05 2.7274000000000001e+01 xlo xhi
1.6992000000000047e+00 1.5168000000000001e+02 ylo yhi
1.4715499999999999e+00 1.3135900000000001e+02 zlo zhi
-8.8897700000000004e+00 -8.8897700000000004e+00 -7.4990200000000002e+01 xy xz yz
Masses
1 6.3 # Mg - central bead on metal-dummy complex
2 12.01 # Cm (carboxylic acid carbon)
3 12.01 # Cp (aromatic carbon)
4 12.01 # C3 (aliphatic carbon)
5 16 # O (alcoholic oxygen)
6 16 # Om (carboxylic acid oxygen)
7 1.01 # H (hydrogen)
8 3 # dummy bead on metal-dummy complex
9 3 # dummy bead on metal-dummy complex
10 3 # dummy bead on metal-dummy complex
11 39.948 # Ar
Pair Coeffs # lj/cut/coul/long
1 0.413265 1.91293
2 0.147842 3.61737
3 0.147842 3.61737
4 0.0389289 3.876
5 0.227198 2.86062
6 0.227198 2.86062
7 0.0360158 2.46093
8 5.41769e-08 2.1808 2.0
9 5.41769e-08 2.1808 2.0
10 5.41769e-08 2.1808 2.0
11 0.238067 3.405
Bond Coeffs
1 morse 1 2 1.2
2 harmonic 80 1.2
3 morse 1 2 1.2
4 harmonic 80 1.2
5 morse 1 2 1.2
6 harmonic 80 1.2
7 morse 1 2 1.2
8 harmonic 80 1.2
**Angle Coeffs**
1 120 0 0 0
2 120 0 0 0
3 120 0 0 0
4 120 0 0 0
5 120 0 0 0
6 120 0 0 0
7 120 0 0 0
8 120 0 0 0
9 120 0 0 0
10 120 0 0 0
11 120 0 0 0
12 120 0 0 0
13 120 0 0 0
**BondBond Coeffs**
1 bb 1 1 2
2 bb 1 1 2
3 bb 1 1 2
4 bb 1 1 2
5 bb 1 1 2
6 bb 1 1 2
7 bb 1 1 2
8 bb 1 1 2
9 bb 1 1 2
10 bb 1 1 2
11 bb 1 1 2
12 bb 1 1 2
13 bb 1 1 2
**BondAngle Coeffs**
1 ba 1 1 2 2
2 ba 1 1 2 2
3 ba 1 1 2 2
4 ba 1 1 2 2
5 ba 1 1 2 2
6 ba 1 1 2 2
7 ba 1 1 2 2
8 ba 1 1 2 2
9 ba 1 1 2 2
10 ba 1 1 2 2
11 ba 1 1 2 2
12 ba 1 1 2 2
13 ba 1 1 2 2
Thanks for the help everyone 
No, you did not. LAMMPS provides useful feedback, in the form of error messages --which you are supposed to read and acknowledge:
ERROR: Incorrect args for angle coefficients (../angle_class2.cpp:284)
By looking at the source file, line 284:
if (strcmp(arg[1],"bb") == 0) {
if (narg != 5) error->all(FLERR,"Incorrect args for angle coefficients");
This hints to a problem with the BondBond Coeffs section. Finally, from the manual:
In a data file, these coefficients should be listed under a “BondBond Coeffs” heading and you must leave out the “bb”, i.e. only list 3 coefficients after the angle type.
In short, remove the bb and ba strings from the data file.
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PS well done for your first post with proper use of markdown: a gem! The next level is to provide a minimum input deck reproducing your problem on someone else’s computer:
input.in
units real
atom_style full
boundary p p p
pair_style lj/cut/coul/cut 10.0
bond_style hybrid morse harmonic
angle_style class2
dihedral_style class2
improper_style class2
read_data test.data
run 0
test.data
MOF-574 deformed lattice loaded with argon
1 atoms
11 atom types
0 bonds
8 bond types
0 angles
13 angle types
0 10 xlo xhi
0 10 ylo yhi
0 10 zlo zhi
Masses
1 6.3 # Mg - central bead on metal-dummy complex
2 12.01 # Cm (carboxylic acid carbon)
3 12.01 # Cp (aromatic carbon)
4 12.01 # C3 (aliphatic carbon)
5 16 # O (alcoholic oxygen)
6 16 # Om (carboxylic acid oxygen)
7 1.01 # H (hydrogen)
8 3 # dummy bead on metal-dummy complex
9 3 # dummy bead on metal-dummy complex
10 3 # dummy bead on metal-dummy complex
11 39.948 # Ar
Pair Coeffs # lj/cut/coul/long
1 0.413265 1.91293
2 0.147842 3.61737
3 0.147842 3.61737
4 0.0389289 3.876
5 0.227198 2.86062
6 0.227198 2.86062
7 0.0360158 2.46093
8 5.41769e-08 2.1808 2.0
9 5.41769e-08 2.1808 2.0
10 5.41769e-08 2.1808 2.0
11 0.238067 3.405
Bond Coeffs
1 morse 1 2 1.2
2 harmonic 80 1.2
3 morse 1 2 1.2
4 harmonic 80 1.2
5 morse 1 2 1.2
6 harmonic 80 1.2
7 morse 1 2 1.2
8 harmonic 80 1.2
Angle Coeffs
1 120 0 0 0
2 120 0 0 0
3 120 0 0 0
4 120 0 0 0
5 120 0 0 0
6 120 0 0 0
7 120 0 0 0
8 120 0 0 0
9 120 0 0 0
10 120 0 0 0
11 120 0 0 0
12 120 0 0 0
13 120 0 0 0
BondBond Coeffs
1 1 1 2
2 1 1 2
3 1 1 2
4 1 1 2
5 1 1 2
6 1 1 2
7 1 1 2
8 1 1 2
9 1 1 2
10 1 1 2
11 1 1 2
12 1 1 2
13 1 1 2
BondAngle Coeffs
1 1 1 2 2
2 1 1 2 2
3 1 1 2 2
4 1 1 2 2
5 1 1 2 2
6 1 1 2 2
7 1 1 2 2
8 1 1 2 2
9 1 1 2 2
10 1 1 2 2
11 1 1 2 2
12 1 1 2 2
13 1 1 2 2
Atoms
1 1 1 0. 1. 0. 2.
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Hey, you are absolutely right, hothello! Thank you for the information you provided; it is really helpful
1 Like