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313838515

铁杆木虫 (正式写手)

应助: 2 (幼儿园)
金币: 7643.4
散金: 91
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帖子: 937
在线: 433.6小时
虫号: 1002226
注册: 2010-04-21
性别: GG
专业: 凝聚态物性 II ：电子结构

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请高手解答：
in 文件
#3d friction
dimension 3
boundary p s p
units metal
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
#create geometry
lattice diamond 3.65
region box block 0 10 0 10 0 10
create_box 2 box
mass 1 55.85
mass 2 12.0

#atom region
region lo-fixed block INF INF INF 1.1 INF INF
region lo-slab block INF INF INF 7 INF INF
region above-lo block INF INF INF 7 INF INF side out
region hi-fixed block INF INF 1.1 INF INF INF
region hi-slab block INF INF 7 INF INF INF
region blow-hi block INF INF 7 INF INF INF side out
#create 2 surfaces with asperities
create_atoms 1 region lo-slab
create_atoms 1 region hi-slab
#potential parameters
pair_style reax/c NULL
pair_coeff * * ffield.reax.Fe_O_C_H Fe C
fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
#define groups
group lo region lo-slab
group lo type 1
group hi region hi-slab
group hi type 2
group lo-fixed region lo-fixed
group hi-fixed region hi-fixed
group boundary union lo-fixed hi-fixed
group mobile subtract all boundary
set group lo-fixed type 1
set group hi-fixed type 2
#initial velocities
velocity hi set 1.0 0.0 0.0 sum yes
#fix
fix 2 all nve
fix 3 boundary setforce 0.0 0.0 0.0
fix 4 boundary temp/rescale 200 0.0 0.0 0.02 1.0
#run
timestep 0.0025
thermo 1000
dump 1 all xyz 10 dump.xyz
#ump 2 all atom 500 dump.friction
#dump 1 all image.*.jpg type zoom 1.6 1 pad 5
#dump_modify 1 pad 5
run 20000
出错信息：

LAMMPS (13 May 2014-ICMS)
WARNING: OMP_NUM_THREADS environment is not set. (../comm_brick.cpp:82)
  using 1 OpenMP thread(s) per MPI task
#3d friction
dimension 3
boundary p s p
units metal
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
#create geometry
lattice diamond 3.65
Lattice spacing in x,y,z = 3.65 3.65 3.65
region box block 0 10 0 10 0 10
create_box 2 box
Created orthogonal box = (0 0 0) to (36.5 36.5 36.5)
  1 by 1 by 1 MPI processor grid
mass 1 55.85
mass 2 12.0

#atom region
region lo-fixed block INF INF INF 1.1 INF INF
region lo-slab block INF INF INF 7 INF INF
region above-lo block INF INF INF 7 INF INF side out
region hi-fixed block INF INF 1.1 INF INF INF
region hi-slab block INF INF 7 INF INF INF
region blow-hi block INF INF 7 INF INF INF side out
#create 2 surfaces with asperities
create_atoms 1 region lo-slab
Created 5800 atoms
create_atoms 1 region hi-slab
Created 2600 atoms
#potential parameters
pair_style reax/c NULL
pair_coeff * * ffield.reax.Fe_O_C_H Fe C
fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
#define groups
group lo region lo-slab
6000 atoms in group lo
group lo type 1
8400 atoms in group lo
group hi region hi-slab
2800 atoms in group hi
group hi type 2
2800 atoms in group hi
group lo-fixed region lo-fixed
1000 atoms in group lo-fixed
group hi-fixed region hi-fixed
7400 atoms in group hi-fixed
group boundary union lo-fixed hi-fixed
8400 atoms in group boundary
group mobile subtract all boundary
0 atoms in group mobile
set group lo-fixed type 1
  1000 settings made for type
set group hi-fixed type 2
  7400 settings made for type
#initial velocities
velocity hi set 1.0 0.0 0.0 sum yes
#fix
fix 2 all nve
fix 3 boundary setforce 0.0 0.0 0.0
fix 4 boundary temp/rescale 200 0.0 0.0 0.02 1.0
#run
timestep 0.0025
thermo 1000
dump 1 all xyz 10 dump.xyz
#ump 2 all atom 500 dump.friction
#dump 1 all image.*.jpg type zoom 1.6 1 pad 5
#dump_modify 1 pad 5
run 20000
ERROR: Pair reax/c requires atom attribute q (../pair_reax_c.cpp:333)

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