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北京石油化工學(xué)院2026年研究生招生接收調(diào)劑公告

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313838515

鐵桿木蟲 (正式寫手)

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[求助] 請問大牛，怎么分析出錯信息已有1人參與

腳本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
出錯信息：

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 月只藍(lán) on 2014-6-12 at 13:39 ]

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ggg

1樓 2014-06-09 13:05:37

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starlink

木蟲 (正式寫手)

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【答案】應(yīng)助回帖

★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
月只藍(lán): 金幣+1, 鼓勵交流！ 2014-06-17 15:39:14
313838515: 金幣+2, ★★★很有幫助, 謝謝 2014-06-17 16:21:46

http://lammps.sandia.gov/doc/pair_reax.html
手冊里面說reax勢函數(shù)用的是real單位，如果你用其他單位，可能需要自己改勢函數(shù)文件中的相關(guān)參數(shù)。

沒用過reax，希望能幫到你。

贊一下

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2樓2014-06-11 20:59:16

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