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laughingjudy

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注册: 2013-10-20
专业: 工程热物理相关交叉领域

[求助] 求帮忙看一个TIP4P水分子in文件，提示Invalid atom type in create_atoms mol command

IN文件如下：
# 3d TIP4P water model
units       real
variable    T equal 298.16
variable    P equal 1
atom_style full

dimension    3
boundary    p p p
molecule    H2O h2o.txt

lattice    fcc 8 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region       box block 0 4 0 4 0 4
create_box 1 box bond/types 1 angle/types 1
create_atoms  1 box mol H2O 4928458

mass       3 15.9994
mass       4 1.008
bond_style harmonic
bond_coeff 1 450 0.9572
angle_style harmonic
angle_coeff 1 55 104.52
pair_style lj/cut/tip4p/cut 1 2 1 1 0.15 9 8.5
pair_coeff 3 3 0.1550 3.1536

neighbor    2.0 bin
neigh_modify delay 5 every 1

velocity    all create $T 102486 dist gaussion
timestep    0.01
thermo       1000
fix 1 all shake 0.0001 100 1000 b 1 a 1
fix 2 all npt temp $T $T 100 iso $P $P 1000 drag 0.2

run       1000

h2o.txt如下：
#water

3 atoms
2 bonds
1 angles

Coords

1 0 0 0
2 0.9572 0 0
3 -0.9572*sin14.52 -0.9572*cos14.52 0

Types

1 1
2 2
3 2

Charges

1 -1.040
2 0.520
3 0.520

Bonds

1 1 1 2
2 1 1 3

Angles

1 1 2 1 3

Shake Flags

1 1
2 1
3 1

Shake Atoms

1 1 2 3
2 1 2 3
3 1 2 3

Shake Bond Types

1 1 1 1
2 1 1 1
3 1 1 1

log文件提示如下：
LAMMPS (10 May 2014-ICMS)
WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100)
  using 1 OpenMP thread(s) per MPI task
# 3d TIP4P water model
units       real
variable    T equal 298.16
variable    P equal 1
atom_style full

dimension    3
boundary    p p p
molecule    H2O h2o.txt

lattice    fcc 8 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
Lattice spacing in x,y,z = 8 8 8
region       box block 0 4 0 4 0 4
create_box 1 box bond/types 1 angle/types 1
Created orthogonal box = (0 0 0) to (32 32 32)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box mol H2O 4928458
ERROR: Invalid atom type in create_atoms mol command (../create_atoms.cpp:166)

不明白是少了语句呢还是哪里写错了。请各位大神帮忙解答啊