24小时热门版块排行榜

返回列表

没落的华丽

银虫 (小有名气)

应助: 3 (幼儿园)
金币: 586.6
红花: 6
帖子: 96
在线: 259.1小时
虫号: 2131493
注册: 2012-11-17
性别: GG
专业: 生化分析及生物传感

[求助] 用reaxff ，请大神帮忙看下我失败的in和control文件已有1人参与

in.file 如下
===========================================
boundary       p p s
units          real

atom_style charge
#neighbor 2 bin
#neigh_modify every 10 delay 0 check no

read_data    data.input

pair_style reax/c lmp_control
pair_modify    mix arithmetic
pair_coeff * * ffield Ti  O  C  H

fix    1    all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
fix    2    all nvt temp  10.0  10.0  100.0

min_style    cg
minimize       0.0 1.0e-8 1000 100000  #stopping tolerance for energy,force
                                    #max iterations,max number of force/energy evaluations

#thermo       1000 # output thermodynamics every N timesteps
#thermo_style multi

write_restart restart.md

clear

boundary       p p s
units          real

atom_style charge
neighbor 2 bin
neigh_modify every 1 delay 0 check no

read_restart restart.md

pair_style reax/c lmp_control
pair_modify    mix arithmetic
pair_coeff * * ffield Ti  O  C  H

fix 1    all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
fix 2    all nvt temp  10.0  100.0  100.0

#group Atom_fix  id 1:312
#fix 3    Atom_fix setforce 0.0 0.0 0.0
group Ti    type 1
fix 4    Ti setforce 0.0 0.0 0.0

timestep 1
thermo 10000
thermo_style multi

fix walls all wall/reflect zlo EDGE zhi EDGE

run 10000
unfix  2

fix 2    all nvt temp  100.0  100.0  100.0

dump 1  all xyz 1000  construction.xyz
dump_modify 1 element Ti  O  C  H
dump_modify 1 sort id
compute 3 all  msd
fix msd all  ave/time  1  5 1000  c_3 file  dump  mode vector

run 1000000

================================================

control.file 如下

==========================================
simulation_name CHO_example ! output files will carry this name + their specific ext

tabulate_long_range 1000 ! denotes the granularity of long range tabulation, 0 means no tabulation
energy_update_freq 1

nbrhood_cutoff 1.5  ! near neighbors cutoff for bond calculations in A
hbond_cutoff 6.0  ! cutoff distance for hydrogen bond interactions
bond_graph_cutoff 0.3  ! bond strength cutoff for bond graphs
thb_cutoff 0.001 ! cutoff value for three body interactions

write_freq 1 ! write trajectory after so many steps
traj_title CHO ! (no white spaces)
atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file

=================================================

我计划让体系运行100W步，但是每次只能运行至80W步左右，这个问题一直困惑着我，按理说MD应该可以一直运行下去才对啊。。。
跪求大神解惑啊啊啊啊啊