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骄傲的九零后

银虫 (正式写手)

应助: 2 (幼儿园)
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在线: 104.4小时
虫号: 1691240
注册: 2012-03-14
性别: GG
专业: 有机化工

[求助] 求助 lammps上DPD模拟计算

各位虫友好，最近在lammps上，用DPD计算模拟聚合物相分离，总是出现ERROR: Fix mvv/dpd requires atom attribute vest (src/DPD-MESO/fix_mvv_dpd.cpp:66)这句话。这里的vest是什么意思啊，找了不少资料也没解决，在这里卡了好久了，哪位虫友遇到过啊，下面是我的in文件。                                     units       lj
dimension 3
boundary    p p p
timestep    0.005

############## Atom and Bond Styles ##############

atom_style full
read_data Equil-2-5-80.data

############## Atom and Bond Styles ##############
bond_style harmonic
bond_coeff * 10.0 1.0
bond_coeff 4 100.0 1.0
bond_coeff  1 60.0 1.0

angle_style    hybrid harmonic cosine
angle_coeff    4 harmonic 1000 120
angle_coeff    1 cosine 1
angle_coeff    2 cosine 1
angle_coeff    3 cosine 1
angle_coeff    5 cosine 1
angle_coeff    6 cosine 1
angle_coeff    7 cosine 1
angle_coeff    8 cosine 1
angle_coeff    9 cosine 1
angle_coeff    10 cosine 1

############## Groups and Fixes ##############
#Set neighbor list radius to 10
neighbor    3 bin
neigh_modify one 40000
neigh_modify page 400000
neigh_modify every 1 delay 0 check yes
comm_modify  vel yes

# Fix beads of type 3 as rigid bodies
group yellow type 3 4
fix 2 yellow rigid/small molecule langevin 1 1 0.5 456447

############## Tem compute ##############
group my type 1 2 5
region boundary block -24 28 -24 28 -28 24
compute mine my temp/region boundary

############## Output Settings ##############

thermo    1000
thermo_style custom step temp time ebond eangle edihed pe ke etotal lx ly lz density

############## Minimization ################

velocity    all create 1 34387
#minimize    1e-6 1e-6 1000 1000
#write_data min.data

############## Soft Equilibration ##############

dump       1 all custom 1000 pe.lammpstrj id mass mol type xu yu zu
dump_modify  1 flush yes

############## Pair Styles ##############
# Soft potential for initial relaxation
pair_style soft 2.5
pair_coeff * * 10

# Initial NvT equilibration
fix       3 all nvt temp 1 1 0.5
run       100000
unfix       3
write_data SEquil-2-5-80.data

############## DPD Equilibration ################

pair_style       hybrid dpd 1 1 34387 lj/cut 2.5                      #pair_style dpd T cutoff seed #pair_style style args  #lj/cut args = cutoff
pair_coeff    1 1 dpd 25 4.5
pair_coeff    1 2 dpd 60 4.5
pair_coeff    1 3 dpd 60 4.5
pair_coeff    1 4 dpd 60 4.5
pair_coeff    1 5 dpd 60 4.5
pair_coeff    2 2 dpd 25 4.5
pair_coeff    2 3 dpd 80 4.5
pair_coeff    2 4 dpd 80 4.5
pair_coeff    2 5 dpd 25 4.5
pair_coeff    3 3 dpd 25 4.5
pair_coeff    3 4 dpd 25 4.5
pair_coeff    3 5 dpd 80 4.5
pair_coeff    4 4 dpd 25 4.5
pair_coeff    4 5 dpd 80 4.5
pair_coeff    5 5 dpd 25 4.5
pair_coeff    3 3 lj/cut 2 1.2
pair_coeff    4 4 lj/cut 2 1.2

fix          4 all langevin 1 1 0.5 12345

####################################################################Deform to the density of 3 g/cm^3###########

fix          11 all mvv/dpd 0.65

run          1000000
write_data    deformed.data

run          1000000
write_data    1deformed.data