| From: | "Kim, Changjae" <cjkim@...1803...> |
| Date: | Wed, 29 Nov 2017 00:17:08 +0000 |
|
Hi guys, I was trying to run simulation for methane molecules in nanotubes but I had an error message that all pair coeffs were not set in my model. My data file and input script a) running error Reading data file ... orthogonal box = (-19.964 -20.0245 5.03305) to (80.036 79.9755 55.124) 1 by 1 by 1 MPI processor grid reading atoms ... 3700 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 3 = max angles/atom scanning dihedrals ... 8 = max dihedrals/atom scanning impropers ... 2 = max impropers/atom reading bonds ... 3770 bonds reading angles ... 3480 angles reading dihedrals ... 6870 dihedrals reading impropers ... 1140 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 18 = max # of 1-4 neighbors 18 = max # of special neighbors 500 atoms in group cnt 1000 atoms in group ch4 3700 atoms in group all ERROR: All pair coeffs are not set (../pair.cpp:228) b) data file LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Tue Nov 28 21:55:27 +0900 2017 3700 atoms 3770 bonds 3480 angles 6870 dihedrals 1140 impropers 7 atom types 1 bond types 2 angle types 1 dihedral types 2 improper types -19.963999 80.036001 xlo xhi -20.024500 79.975500 ylo yhi 5.033046 55.123954 zlo zhi # Pair Coeffs # # 1 1H1 # 2 2H1 # 3 3H1 # 4 4H1 # 5 B # 6 C1 # 7 N # Bond Coeffs # # 1 1 # Angle Coeffs # # 1 1 # 2 2 # Dihedral Coeffs # # 1 1 # Improper Coeffs # # 1 1 # 2 2 c) input script #- #------------------------ INITIALIZATION ---------------------------- units real dimension 3 boundary p p p atom_style full #------------------------ CONFIGURATION ---------------------------- read_data case1.data # ------------------------ FORCE FIELD ------------------------------ # interaction styles pair_style lj/cut/coul/cut 12.0 bond_style harmonic angle_style harmonic pair_coeff 1 1 0.00 0.00 #1H pair_coeff 2 2 0.00 0.00 #2H
pair_coeff 3 3 0.00 0.00 #3H pair_coeff 4 4 0.00 0.00 #4H pair_coeff 5 5 0.102 3.188 #B pair_coeff 6 6 0.086 3.4 #C1 pair_coeff 7 7 0.102 3.188 #N
pair_coeff 1 6 0.03 2.5 #1H-C pair_coeff 2 6 0.03 2.5 #2H-C pair_coeff 3 6 0.03 2.5 #3H-C pair_coeff 4 6 0.03 2.5 #4H-C bond_coeff 5 340 1.09 angle_coeff 5 33 107.8
If you have experienced or solved this problem, please give me your own solution or share your experience. Thanks |