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注册: 2018-07-27
专业: 固体力学

[求助] 希望大佬们帮忙看一下这个invalid atom type in fix shake报错是为什么啊？已有1人参与

在data文件中mass已经都定义出来了原子类型了：

804 atoms
734 bonds
1144 angles
1626 dihedrals
120 impropers

  10 atom types
  12 bond types
  24 angle types
  31 dihedral types
3 improper types

-0.063168202 29.936831798 xlo xhi
-1.070661042 28.929338958 ylo yhi
-0.531017684 29.468982316 zlo zhi

Masses

1  15.999400 # o*
2 1.007970 # h*
3 1.007970 # h
4  12.011150 # c2
5  12.011150 # c'
6  15.999400 # o'
7  14.006700 # n2
8 1.007970 # hn
9  12.011150 # c1
  10  12.011150 # c3

但是in文件中group了水分子也就是type 1 2，为什么fix shake报错？
units          real
atom_style    full
boundary p p p
#kspace_style pppm  1e-4       #Out of range , can't compute PPPM
kspace_style    ewald 1e-4
###########################################
pair_style lj/cut/coul/long 10.0 10.0
pair_modify    mix arithmetic
###########################################
bond_style    harmonic
angle_style    harmonic
dihedral_style  harmonic
improper_style  cvff

read_data    PAM.test

thermo_style custom step fmax fnorm pe evdwl emol ecoul epair ebond eangle edihed elong
thermo 100

group          water    type 1 2
group          poly    type 3 4 5 6 7 8 9 10

neighbor       2.0 bin
neigh_modify delay 0 every 1 check yes

timestep       0.5       #1.0

min_style sd
min_modify dmax 0.2
minimize 1.0e-5 1.0e-6 2000 10000

reset_timestep 0

compute mol poly chunk/atom molecule
compute 1 poly com/chunk mol
compute 2 poly gyration/chunk mol
compute 3 poly msd/chunk mol

fix    ave1  poly ave/time 1 100 1000  c_1[1] c_1[2] c_1[3] c_2  c_3[1] c_3[2]  c_3[3] c_3[4] file msdandgyra.data  mode vector

fix 1 all nve
fix 2 all temp/berendsen 300.0 300.0 10.0
fix 3 water  shake  0.0001 20 1000 t 12
报错是这样的：
ERROR: Invalid atom type index for fix shake (../fix_shake.cpp:144)
Last command: fix 3 water  shake  0.0001 20 1000 t 12
求大佬帮忙看一下