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径向分布函数

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发表于 7 天前 | 显示全部楼层 |阅读模式
求助大家!这个怎么弄啊,我是一名新手,有很多都不太明白。谢谢大家解答!
ERROR: Replacing a fix, but new style != old style (../modify.cpp:737)
-------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
这是我的in文件。
# 07

units real
dimension 3
boundary p p p

neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
atom_style full

read_data gg.data
set type 2 charge 0.5564  #H
set type 3 charge -1.1128 #O

pair_style lj/cut/tip4p/long 3 2 1 1 0.1546 12.0
pair_coeff 1 1  0.066  3.5    #CH4
pair_coeff 2 2 0.0 0.0         #H
pair_coeff 3 3 0.1852 3.1589  #O

pair_modify mix arithmetic tail yes

bond_style harmonic
bond_coeff 1 375 0.9572     #Ow-Hw


angle_style harmonic
angle_coeff 1 60 104.52     #Hw-Ow-Hw

kspace_style pppm/tip4p 1.0e-4

thermo_style custom step cpu temp press vol density pe etotal
thermo 100
variable T equal 280.0
variable P equal 450.0

minimize 1.0e-4 1.0e-6 1000 10000
reset_timestep  0

group methane type 1
group water type 2 3
fix 2 water shake 0.0001 20 0 b 1 a 1

velocity all create $T 28351 mom yes rot yes dist gaussian
timestep 1.0

fix 3 all npt temp $T $T 100.0 iso $P $P 1000.0
dump 00 all custom 500 data0.txt id type x y z
dump 0 all atom 500 result0.lammpstrj
#run 50000
#kspace_style pppm/tip4p 1.0e-4
#reset_timestep  0
#均方位移0
compute Omymsd water msd com yes
variable Omsdx equal c_Omymsd[1]
variable Omsdy equal c_Omymsd[2]
variable Omsdz equal c_Omymsd[3]
variable Omsdtot equal c_Omymsd[4]
variable timestep equal step
fix Omymsd water ave/time 1 1 100 c_Omymsd[4] file Omymsd1.txt
#均方位移C
compute Cmymsd methane msd com yes
variable Cmsdx equal c_Cmymsd[1]
variable Cmsdy equal c_Cmymsd[2]
variable Cmsdz equal c_Cmymsd[3]
variable Cmsdtot equal c_Cmymsd[4]
variable timestep equal step
fix Cmymsd methane ave/time 1 1 100 c_Cmymsd[4] file Cmymsd1.txt

#径向分布函数
compute myRDF methane rdf 200   #C-C
fix rdf1 all ave/time 100 1 100 c_myRDF[*] file rdfC1.txt mode vector

#径向分布函数
compute RDF water rdf 200
fix 3 all ave/time 100 1 100 o_RDF[*] file RDF.txt mode vector

#轨迹动态
dump 11 all custom 500 data1.txt id type x y z
dump 1 all atom 500 result1.lammpstrj
#restart 500 temp.restart
run 100000


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