Hi everybody,

I am trying to add a heat source to my edpd coarse graining model .

Following the recommended inputfile example provided by one of the eDPD authors, a block has been defined at a region ( -10<x<10, -10<y<10, -5<z<5),

having in mind that the heat source values for a cuboid based on LAMMPS documentation is defined as

cuboid values = cx,cy,cz,dLx,dLy,dLz,source

cx,cy,cz = x,y,z lower left corner of a cuboid domain (distance units)

dLx,dLy,dLz = x,y,z side length of a cuboid domain (distance units)

source = heat source or concentration source (flux units, see below).

Looking at the following edpd example:

########################################################################

### Heat conduction analog of periodic Poiseuille flow problem

### using energy-conserving DPD (eDPD) simulation

### Created : Zhen Li ([email protected])

### Division of Applied Mathematics, Brown University.

### mDPD system setup follows Fig.12 in the publication:

### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis.

### "Energy-conserving dissipative particle dynamics with

### temperature-dependent properties". J. Comput. Phys.,

### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003

########################################################################

units lj

dimension 3

boundary p p p

neighbor 0.2 bin

neigh_modify every 1 delay 0 check yes

atom_style edpd

region edpd block -10 10 -10 10 -5 5 units box

create_box 1 edpd

create_atoms 1 random 16000 276438 NULL

mass 1 1.0

set atom * edpd/temp 1.0

set atom * edpd/cv 1.0E5

pair_style edpd 1.58 9872598

#pair_coeff 1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58

pair_coeff 1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 &

power 10.54 -3.66 3.44 -4.10 &

kappa -0.44 -3.21 5.04 0.00

compute mythermo all temp

thermo 100

thermo_modify temp mythermo

thermo_modify flush yes

comm_modify vel yes

velocity all create 1.0 432982 loop local dist gaussian

fix mvv all mvv/edpd 0.5

fix upper all edpd/source cuboid 0.0 5.0 0.0 20.0 10.0 10.0 0.01

fix lower all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01

timestep 0.01

run 500

reset_timestep 0

compute temp all edpd/temp/atom

compute ccT all chunk/atom bin/1d y 0.0 1.0

fix stat all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile

run 500

the lower left corner of the heating region is located at x=0.0 y=5.0 z=0.0 , with (dl_x=20.0 dl_y=10.0 and dl_z= 10.0), which means that the cuboid coordinates are ( 0<x<0+20, 5<y<5+10, 0<z<0+10). This heating cuboid with mentioned coordinate cannot fit into the block region and falls outside the defined block region (-10 10, -10 10, -5 5). I want to know what is the logic behind it or if I am thinking wrong?