forked from lijiext/lammps
strip off unwanted ^M characters
This commit is contained in:
Axel Kohlmeyer
parent
3528f9ca27
commit
a6eb521468
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@ -1,54 +1,54 @@
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########################################################################
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### Heat conduction analog of periodic Poiseuille flow problem ###
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### using energy-conserving DPD (eDPD) simulation ###
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### ###
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### Created : Zhen Li (zhen_li@brown.edu) ###
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### Division of Applied Mathematics, Brown University. ###
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### ###
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### mDPD system setup follows Fig.12 in the publication: ###
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### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ###
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### "Energy-conserving dissipative particle dynamics with ###
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### temperature-dependent properties". J. Comput. Phys., ###
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### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ###
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########################################################################
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units lj
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dimension 3
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boundary p p p
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neighbor 0.2 bin
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neigh_modify every 1 delay 0 check yes
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atom_style edpd
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region edpd block -10 10 -10 10 -5 5 units box
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create_box 1 edpd
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create_atoms 1 random 16000 276438 NULL
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mass 1 1.0
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set atom * edpd/temp 1.0
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set atom * edpd/cv 1.0E5
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pair_style edpd 1.58 9872598
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#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58
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pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 &
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power 10.54 -3.66 3.44 -4.10 &
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kappa -0.44 -3.21 5.04 0.00
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compute mythermo all temp
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thermo 100
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thermo_modify temp mythermo
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thermo_modify flush yes
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velocity all create 1.0 432982 loop local dist gaussian
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fix mvv all mvv/edpd 0.5
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fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01
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fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01
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timestep 0.01
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run 500
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reset_timestep 0
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compute temp all edpd/temp/atom
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compute ccT all chunk/atom bin/1d y 0.0 1.0
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fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile
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run 500
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########################################################################
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### Heat conduction analog of periodic Poiseuille flow problem ###
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### using energy-conserving DPD (eDPD) simulation ###
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### ###
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### Created : Zhen Li (zhen_li@brown.edu) ###
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### Division of Applied Mathematics, Brown University. ###
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### ###
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### mDPD system setup follows Fig.12 in the publication: ###
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### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. ###
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### "Energy-conserving dissipative particle dynamics with ###
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### temperature-dependent properties". J. Comput. Phys., ###
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### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003 ###
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########################################################################
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units lj
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dimension 3
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boundary p p p
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neighbor 0.2 bin
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neigh_modify every 1 delay 0 check yes
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atom_style edpd
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region edpd block -10 10 -10 10 -5 5 units box
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create_box 1 edpd
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create_atoms 1 random 16000 276438 NULL
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mass 1 1.0
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set atom * edpd/temp 1.0
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set atom * edpd/cv 1.0E5
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pair_style edpd 1.58 9872598
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#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58
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pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 &
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power 10.54 -3.66 3.44 -4.10 &
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kappa -0.44 -3.21 5.04 0.00
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compute mythermo all temp
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thermo 100
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thermo_modify temp mythermo
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thermo_modify flush yes
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velocity all create 1.0 432982 loop local dist gaussian
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fix mvv all mvv/edpd 0.5
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fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01
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fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01
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timestep 0.01
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run 500
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reset_timestep 0
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compute temp all edpd/temp/atom
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compute ccT all chunk/atom bin/1d y 0.0 1.0
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fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile
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run 500
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@ -1,52 +1,52 @@
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########################################################################
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#### 3D droplet oscilation using many-body DPD simulation ###
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#### ###
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#### Created : Zhen Li (zhen_li@brown.edu) ###
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#### Division of Applied Mathematics, Brown University. ###
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#### ###
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#### mDPD parameters follow the choice of the publication: ###
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#### Z. Li et al. "Three dimensional flow structures in a moving ###
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#### droplet on substrate: a dissipative particle dynamics study" ###
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#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 ###
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########################################################################
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units lj
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dimension 3
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boundary p p p
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neighbor 0.3 bin
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neigh_modify every 1 delay 0 check yes
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atom_style mdpd
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region mdpd block -25 25 -10 10 -10 10 units box
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create_box 1 mdpd
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lattice fcc 6
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region film block -20 20 -7.5 7.5 -2.0 2.0 units box
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create_atoms 1 region film
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pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598
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pair_coeff 1 1 mdpd/rhosum 0.75
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pair_coeff 1 1 mdpd -40 25 18.0 1.0 0.75
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mass 1 1.0
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compute mythermo all temp
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thermo 100
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thermo_modify temp mythermo
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thermo_modify flush yes
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velocity all create 1.0 38497 loop local dist gaussian
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fix mvv all mvv/dpd
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#dump mydump all atom 100 atom.lammpstrj
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#dump jpg all image 200 image.*.jpg type type zoom 5 adiam 0.5 &
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# view 90 90 box no 0 size 600 200
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#dump_modify jpg pad 4
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#dump avi all movie 200 movie.avi type type zoom 5 adiam 0.5 &
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# view 90 90 box no 0 size 600 200
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#dump_modify avi pad 4
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timestep 0.01
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run 4000
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########################################################################
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#### 3D droplet oscilation using many-body DPD simulation ###
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#### ###
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#### Created : Zhen Li (zhen_li@brown.edu) ###
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#### Division of Applied Mathematics, Brown University. ###
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#### ###
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#### mDPD parameters follow the choice of the publication: ###
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#### Z. Li et al. "Three dimensional flow structures in a moving ###
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#### droplet on substrate: a dissipative particle dynamics study" ###
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#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 ###
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########################################################################
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units lj
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dimension 3
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boundary p p p
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neighbor 0.3 bin
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neigh_modify every 1 delay 0 check yes
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atom_style mdpd
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region mdpd block -25 25 -10 10 -10 10 units box
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create_box 1 mdpd
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lattice fcc 6
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region film block -20 20 -7.5 7.5 -2.0 2.0 units box
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create_atoms 1 region film
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pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598
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pair_coeff 1 1 mdpd/rhosum 0.75
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pair_coeff 1 1 mdpd -40 25 18.0 1.0 0.75
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mass 1 1.0
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compute mythermo all temp
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thermo 100
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thermo_modify temp mythermo
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thermo_modify flush yes
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velocity all create 1.0 38497 loop local dist gaussian
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fix mvv all mvv/dpd
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#dump mydump all atom 100 atom.lammpstrj
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#dump jpg all image 200 image.*.jpg type type zoom 5 adiam 0.5 &
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# view 90 90 box no 0 size 600 200
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#dump_modify jpg pad 4
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#dump avi all movie 200 movie.avi type type zoom 5 adiam 0.5 &
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# view 90 90 box no 0 size 600 200
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#dump_modify avi pad 4
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timestep 0.01
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run 4000
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@ -1,54 +1,54 @@
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########################################################################
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### Pure diffusion with a reaction source term analog of a periodic ###
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### Poiseuille flow problem using transport DPD (tDPD) simulation ###
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### ###
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### Created : Zhen Li (zhen_li@brown.edu) ###
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### Division of Applied Mathematics, Brown University. ###
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### ###
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### tDPD system setup follows Fig.1 in the publication: ###
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### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ###
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### "Transport dissipative particle dynamics model for mesoscopic ###
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### advection-diffusion-reaction problems. J. Chem. Phys., ###
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### 2015, 143: 014101. DOI: 10.1063/1.4923254 ###
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########################################################################
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units lj
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dimension 3
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boundary p p p
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neighbor 0.2 bin
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neigh_modify every 1 delay 0 check yes
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atom_style tdpd 2
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region tdpd block -10 10 -10 10 -5 5 units box
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create_box 1 tdpd
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create_atoms 1 random 16000 276438 NULL
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mass 1 1.0
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set atom * cc 1 1.0
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set atom * cc 2 1.0
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pair_style tdpd 1.0 1.58 9872598
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pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0
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compute mythermo all temp
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thermo 50
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thermo_modify temp mythermo
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thermo_modify flush yes
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velocity all create 1.0 432982 loop local dist gaussian
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fix mvv all mvv/tdpd 0.5
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fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01
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fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01
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fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01
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fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01
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timestep 0.01
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run 500
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reset_timestep 0
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compute cc1 all tdpd/cc/atom 1
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compute cc2 all tdpd/cc/atom 2
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compute bin all chunk/atom bin/1d y 0.0 1.0
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fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile
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run 100
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########################################################################
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### Pure diffusion with a reaction source term analog of a periodic ###
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### Poiseuille flow problem using transport DPD (tDPD) simulation ###
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### ###
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### Created : Zhen Li (zhen_li@brown.edu) ###
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### Division of Applied Mathematics, Brown University. ###
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### ###
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### tDPD system setup follows Fig.1 in the publication: ###
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### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. ###
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### "Transport dissipative particle dynamics model for mesoscopic ###
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### advection-diffusion-reaction problems. J. Chem. Phys., ###
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### 2015, 143: 014101. DOI: 10.1063/1.4923254 ###
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########################################################################
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units lj
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dimension 3
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boundary p p p
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neighbor 0.2 bin
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neigh_modify every 1 delay 0 check yes
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atom_style tdpd 2
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region tdpd block -10 10 -10 10 -5 5 units box
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create_box 1 tdpd
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create_atoms 1 random 16000 276438 NULL
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mass 1 1.0
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set atom * cc 1 1.0
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set atom * cc 2 1.0
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pair_style tdpd 1.0 1.58 9872598
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pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0
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compute mythermo all temp
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thermo 50
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thermo_modify temp mythermo
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thermo_modify flush yes
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velocity all create 1.0 432982 loop local dist gaussian
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fix mvv all mvv/tdpd 0.5
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fix upper1 all tdpd/source 1 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01
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fix lower1 all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01
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fix upper2 all tdpd/source 2 cuboid 0.0 5.0 0.0 20.0 10.0 10.0 -0.01
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fix lower2 all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 0.01
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timestep 0.01
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run 500
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reset_timestep 0
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compute cc1 all tdpd/cc/atom 1
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compute cc2 all tdpd/cc/atom 2
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compute bin all chunk/atom bin/1d y 0.0 1.0
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fix stat all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile
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run 100
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