Hi everyone,
This is for the ATC folks.
I am trying to simulate the interaction between pulsed femtosecond laser and carbon nanotubes. I am using the atc method and I am getting the following error message ‘ERROR: CG solve did not converge, iterations: 72 residual: 2.57046e-07’. I have a remote idea of what conjugate gradient means, but I don’t know how to solve this problem. My code is as follows:
#################### INITIALIZATION #########################################
units metal
dimension 3
boundary p f p
atom_style atomic
read_data New.txt
lattice diamond 3.6
#################### Interatomic Potential ####################################
pair_style airebo 3.0
pair_coeff * * CH.airebo C
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
##################### Create Domain ########################################
region void cylinder z 0 0 7 -0.61401 100.084 side in units box
region electron_cloud block -10 10 -10 10 -8 110 units box
group tube region void
#################### Temperature ##########################################
velocity tube create 40 41864 dist uniform mom yes rot yes
fix 1 tube nve
run_style verlet
thermo_style custom step temp ke pe
thermo 200
run 3000
unfix 1
############## Initiate fix AtC ###############################################
fix AtC tube atc two_temperature CNT_ttm.mat
fix_modify AtC mesh create 2 30 2 electron_cloud p f p
################# Set Temperature ##########################################
fix_modify AtC initial temperature all 20
fix_modify AtC fix temperature all 20
fix_modify AtC initial electron_temperature all 20
fix_modify AtC fix electron_temperature all 20
################# Create Surface(plane) for flux application ######################
fix_modify AtC mesh create_faceset surface plane y 10 z -8 110 real
################ Add laser source ###########################################
fix_modify AtC control thermal flux faceset surface
fix_modify AtC fix_flux electron_temperature surface 5.71429e-18
reset_timestep 0
run_style verlet
run 2000