LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Receiving the following error when I ran my simulation- Overlapping large/large in pair colloid (..pair_colloid.cpp.187)
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Receiving the following error when I ran my simulation- Overlapping large/large in pair colloid (..pair_colloid.cpp.187)


From: Steve Plimpton <sjplimp@...24...>
Date: Fri, 11 Aug 2017 08:56:44 -0600

overlapping large/large means 2 colloid particles are overlapping.
My recollection is the potential blows up when that happens,
hence the error check.

Steve

On Thu, Aug 10, 2017 at 4:54 PM, Dennis Plessen <dennisplessen@...24...> wrote:
Dear LAMMPS user

I was trying to create a simulation of a solution with suspension in it. So my simulation consists of solvent molecules with nanoparticles suspended in it, with vapour on top of the suspension. I use LJ potential for potential between liquid-liquid and solvent-vapour, while using colloid for solid-liquid and solid-vapour.

Here is my code

units metal
dimension 3
boundary p p p
atom_style sphere
neighbor 2 bin
neigh_modify delay 0 every 1 check yes page 500000 one 50000

#====================================================
# Geometry of system and lattice structure
#====================================================

region box block 0 72 0 72 0 700 units box     # simulation box
create_box 2 box

lattice hcp 5.76 # liquid particles
region 1 block 0 72 0 72 0 450 units box
create_atoms 1 region 1

lattice hcp 11.52 # vapour particles
region 2 block 0 72 0 72 450 700 units box
create_atoms 1 region 2

lattice hcp 93.0 # NPs
region 3 block 0 72 0 72 0 450 units box 
create_atoms 2 random 100 12234 3

set type 2 diameter 60.0
set type 1 diameter 3.0
set type 2 mass 197.0
set type 1 mass 18.0

group liquid region 1
group vapour region 2
group l_v union liquid vapour 

#=====================================================================
# Pair Potentials L----> Liquid , V-----> Vapor , S---->Solid NPs
#=====================================================================

pair_style hybrid lj/cut 9.0 colloid 9.0
pair_coeff 1 1 lj/cut 1 3.0 9.0 # L-L V-V L-V
pair_coeff 1 2 colloid 39.48 1.0 3.0 60.0 61.281 #S-L S-V
pair_coeff 2 2 colloid 100 1.0 60.0 60.0 42.0 #S-S

fix 1 all nvt temp 300.0 300.0 .1


thermo 10
thermo_style custom step temp press
thermo_modify line one lost error norm no



dump 1 all image 10 image.*.jpg type type zoom 10 size 1024 1024


#computes
reset_timestep 0
timestep .05


compute 1 all temp

run 0

unfix 1
undump 1

I suspect that the solvent and nanoparticles might be overlapping in certain areas, causing such an error. 

Thank you in advance for your time.

Regards
Dennis 

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
lammps-users mailing list
lammps-users@...6297....sourceforge.net
https://lists.sourceforge.net/lists/listinfo/lammps-users