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铁杆木虫 (小有名气)

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专业: 固体力学

[求助] lammps做水分子模拟运行时出错，直接报错bad termination

请问一下各位我在做水分子的一个算例时出错了是什么问题，如何改正？脚本文件（in.water）如下：
   # -- Default styles (for solo "TIP3P_2004" water) --
units       real
atom_style full

pair_style hybrid lj/charmm/coul/long 10.0 10.5 10.5
bond_style hybrid harmonic
angle_style  hybrid harmonic
kspace_style pppm 0.0001
pair_modify  mix arithmetic

read_data "water.data"

bond_coeff  1       harmonic          450.0  0.9572
angle_coeff 1    harmonic          55.0  104.52

#########################################################################
####  O-O interactions
#########################################################################
####  O-O nonbonded interactions

# For the 2004 Price & Brooks version of TIP3P use:
pair_coeff  1 1  lj/charmm/coul/long 0.102 3.188
#########################################################################
#### O-H and H-H interactions
#########################################################################
####  CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter
pair_coeff  2 2  lj/charmm/coul/long 0.0460 0.4000
pair_coeff  1 2  lj/charmm/coul/long 0.0836 1.7753 #arithmetic

# Define a group for the tip3p water molecules:
group tip3p type  1  2

# Optional: Constrain the angles and distances.
#          (Most implementations use this, but it is optional.)
fix fShakeTIP3P tip3p shake 0.0001 10 100 b 1 a 1
# (Remember to "unfix" fShakeTIP3P during minimization.)

run 0

water.data文件如下，只有8个水分子：
#LAMMPS Description

   24  atoms
   16  bonds
   8  angles
   0  dihedrals
   0  impropers

   2  atom types
   1  bond types
   1  angle types

  0.0 7 xlo xhi
  0.0 7 ylo yhi
  0.0 7 zlo zhi

Masses

1 15.9994
2 1.008

Atoms

1 1 1 -0.830 0.0 0.0 0.0
2 1 2 0.415 0.756950327 0.0 0.5858822766
3 1 2 0.415 -0.756950327 0.0 0.5858822766
4 2 1 -0.830 3.45 0.0 0.0
5 2 2 0.415 4.206950327 0.0 0.5858822766
6 2 2 0.415 2.693049673 0.0 0.5858822766
7 3 1 -0.830 0.0 3.45 0.0
8 3 2 0.415 0.756950327 3.45 0.5858822766
9 3 2 0.415 -0.756950327 3.45 0.5858822766
10 4 1 -0.830 3.45 3.45 0.0
11 4 2 0.415 4.206950327 3.45 0.5858822766
12 4 2 0.415 2.693049673 3.45 0.5858822766
13 5 1 -0.830 0.0 0.0 3.45
14 5 2 0.415 0.756950327 0.0 4.0358822766
15 5 2 0.415 -0.756950327 0.0 4.0358822766
16 6 1 -0.830 3.45 0.0 3.45
17 6 2 0.415 4.206950327 0.0 4.0358822766
18 6 2 0.415 2.693049673 0.0 4.0358822766
19 7 1 -0.830 0.0 3.45 3.45
20 7 2 0.415 0.756950327 3.45 4.0358822766
21 7 2 0.415 -0.756950327 3.45 4.0358822766
22 8 1 -0.830 3.45 3.45 3.45
23 8 2 0.415 4.206950327 3.45 4.0358822766
24 8 2 0.415 2.693049673 3.45 4.0358822766

Bonds

1 1 1 2
2 1 1 3
3 1 4 5
4 1 4 6
5 1 7 8
6 1 7 9
7 1 10 11
8 1 10 12
9 1 13 14
10 1 13 15
11 1 16 17
12 1 16 18
13 1 19 20
14 1 19 21
15 1 22 23
16 1 22 24

Angles

1 1 2 1 3
2 1 5 4 6
3 1 8 7 9
4 1 11 10 12
5 1 14 13 15
6 1 17 16 18
7 1 20 19 21
8 1 23 22 24

问题是，在in.water脚本中添加了run 0命令或者minimize等后运行会出现一下错误：
BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
EXIT CODE:139
等等

关键是这个错误直接报错bad termination，一点提示也没有，错误都找不着。。。
谁能告我一下原因呢，非常感谢！

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