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[求助]
初学者用LAMMPS做气体穿过多孔石墨烯遇到报错已有2人参与
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各位大神我毕设做多孔石墨烯的气体分离模拟，由于包括CH4，准备将CH4和石墨烯碳原子这三种原子用AIREBO，其他原子用LJ势，在IN文件中pair style选用了hybrid,请问使用了AIREBO的C和H是不是不用再设置bond coeff和angle coeff等，只用设置pair coeff？还有我运算时总是报错，说我没有设置bond coeff，请各位大神帮助我一下谢谢大家！，我把我的in文件放这里，其中CA是石墨烯周边C，CS是将要挖成孔的C，CO是CO2的C，OT是氧原子。目前里面只有CO2和石墨烯，石墨烯CC间用AIREBO，其他用LJ，可能具体参数不对大家不要介意，只是在试是否能计算 units metal boundary p p p #communicate single vel yes atom_style full bond_style harmonic angle_style harmonic pair_style hybrid airebo 3.0 1 0 lj/cut/coul/long 14.0 10.0 kspace_style pppm 1.0e-4 read_data co2merge.data pair_coeff * * airebo ../potentials/CH.airebo C NULL C NULL pair_coeff 1 2 lj/cut/coul/long 0.0557 3.079 pair_coeff 2 3 lj/cut/coul/long 0.0557 3.079 pair_coeff 2 4 lj/cut/coul/long 0.0945 2.895 pair_coeff 2 2 lj/cut/coul/long 0.0559 2.757 pair_coeff 1 4 lj/cut/coul/long 0.1102 3.292 pair_coeff 4 4 lj/cut/coul/long 0.1599 3.033 pair_coeff 3 4 lj/cut/coul/long 0.1102 3.292 bond_coeff 3 144.821 1.149 angle_coeff 5 0.045 180.0 group hole type 3 group mem type 1 group co2 type 2 4 neighbor 2.0 bin neigh_modify delay 5 neigh_modify exclude type 1 1 neigh_modify exclude type 1 3 fix 1 hole setforce 0.0 0.0 0.0 fix 2 mem setforce 0.0 0.0 0.0dump dumpwall all dcd 10000000 dump.co2.dcd dump_modify dumpwall flush yes thermo_style custom step cpu temp press etotal ke thermo 100 #thermo_modify flush yes timestep 2.0 velocity co2 create 300.0 34239 run 60000 write_restart restart.eq 日志文件如下： LAMMPS (14 Mar 2015-ICMS) WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) using 1 OpenMP thread(s) per MPI task Reading data file ... orthogonal box = (0 0 -100) to (50 50 100) 1 by 1 by 1 MPI processor grid reading atoms ... 1200 atoms scanning bonds ... 2 = max bonds/atom scanning angles ... 3 = max angles/atom scanning dihedrals ... 8 = max dihedrals/atom scanning impropers ... 3 = max impropers/atom reading bonds ... 1595 bonds reading angles ... 2910 angles reading dihedrals ... 5541 dihedrals reading impropers ... 920 impropers Finding 1-2 1-3 1-4 neighbors ... 3 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 18 = max # of 1-4 neighbors 18 = max # of special neighbors Reading potential file ../potentials/CH.airebo with DATE: 2011-10-25 10 atoms in group hole 998 atoms in group mem 192 atoms in group co2 AAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAA PPPM initialization ... G vector (1/distance) = 0.168083 grid = 10 10 32 stencil order = 5 estimated absolute RMS force accuracy = 0.00126951 estimated relative force accuracy = 8.81624e-005 using double precision FFTs 3d grid and FFT values/proc = 8325 3200 WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:207) ERROR: All bond coeffs are not set (../bond.cpp:69) DATA文件主要部分： 1200 atoms 1595 bonds 2910 angles 5541 dihedrals 920 impropers 4 atom types 4 bond types 5 angle types 6 dihedral types 4 improper types 0.00000 50.00000 xlo xhi 0.00000 50.00000 ylo yhi -100.00000 100.00000 zlo zhi # Pair Coeffs # # 1 CA # 2 CO # 3 CS # 4 OT # Bond Coeffs # # 1 CA-CA # 2 CA-CS # 3 CO-OT # 4 CS-CS # Angle Coeffs # # 1 CA-CA-CA # 2 CA-CA-CS # 3 CA-CS-CS # 4 CS-CS-CS # 5 OT-CO-OT # Dihedral Coeffs # # 1 CA-CA-CA-CA # 2 CA-CA-CA-CS # 3 CA-CA-CS-CS # 4 CA-CS-CS-CA # 5 CA-CS-CS-CS # 6 CS-CS-CS-CS # Improper Coeffs # # 1 CA-CA-CA-CA # 2 CA-CA-CA-CS # 3 CA-CS-CS-CS # 4 CS-CS-CS-CS |
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