版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

返回列表

313838515

铁杆木虫 (正式写手)

应助: 2 (幼儿园)
金币: 7643.4
散金: 91
红花: 3
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

[求助] 请问大牛，怎么分析出错信息已有1人参与

脚本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
pair_coeff * * ffield.reax.Fe_O_C_H Fe 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 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 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
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
ERROR: Invalid pair style (../force.cpp:175)

[ Last edited by 月只蓝 on 2014-6-12 at 13:39 ]

回复此楼

» 猜你喜欢

ggg

1楼 2014-06-09 13:05:37

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

starlink

木虫 (正式写手)

应助: 8 (幼儿园)
金币: 1700.4
红花: 5
帖子: 451
在线: 100.1小时
虫号: 449648
注册: 2007-11-02
专业: 极端条件下使用的金属材料

【答案】应助回帖

★ ★ ★
感谢参与，应助指数 +1
月只蓝: 金币+1, 鼓励交流！ 2014-06-17 15:39:14
313838515: 金币+2, ★★★很有帮助, 谢谢 2014-06-17 16:21:46

http://lammps.sandia.gov/doc/pair_reax.html
手册里面说reax势函数用的是real单位，如果你用其他单位，可能需要自己改势函数文件中的相关参数。

没用过reax，希望能帮到你。

赞一下