Dear Developers,
I’ve been having this issue where a simulation starts, but it hangs before the thermo output section of the log files. If I delete the fix balance here, it can run normally. How can I run it with fix balance rcb?
the input file is listed as below:
---------- Initialize Simulation ---------------------
clear
units real
dimension 3
boundary p p f
atom_style charge
atom_modify map array
---------- Create Atoms ---------------------
lattice fcc 4.05 orient x 1 1 -2 orient y -1 1 0 orient z 1 1 1
region box block -20 20 -20 20 -5 100 units lattice
create_box 2 box
mass 1 26.9820
mass 2 15.9990
region substrate block -20 20 -20 20 0 10 units lattice
create_atoms 1 region substrate
molecule oxygen oxygen.txt
region gas block -20 20 -20 20 12 100 units lattice
create_atoms 0 random 1000 125428 gas mol oxygen 646713
#----------temp----------------
region below block -10 10 -10 10 0 2 units lattice
group below dynamic all region below every 1
region up block -10 10 -10 10 90 100 units lattice
group up dynamic all region up every 1
---------- Define Interatomic Potential ---------------------
pair_style reax/c NULL safezone 1.6 mincap 1000
pair_coeff * * ffield_AlCO_Hong_2016 Al O
fix pp all qeq/reax 1 0.0 10.0 1e-6 reax/c
neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes
delete_atoms overlap 1.2 all all
variable mytemp atom c_myke/(1.5*8.6173e-05)*0.042
variable mype atom c_mype
thermo 1
thermo_style custom step cpu temp pe lx ly lz press pxx pyy pzz
velocity all create 550.0 4928459 rot yes dist gaussian
fix 1 below temp/berendsen 550.0 550.0 100.0
fix 2 up temp/berendsen 550.0 550.0 100.0
fix 3 all nve
fix walls all wall/reflect zhi EDGE
comm_style tiled
fix bb all balance 100 1.05 rcb out balance.tem
#fix bb all balance 100 1.05 shift z 10 1.05 out balance.tem
dump 1 all cfg 100 AlO.*.cfg mass type xs ys zs id x y z vx vy vz fx fy fz v_mype v_mytemp q
dump_modify 1 element Al O
---------- Run 0 ---------------------
reset_timestep 0
timestep 0.2
run 1000
print “All done!”
Cheers,
Bao Wu