Dear lamps-users,
I want to simulate the thermal decomposition products of epoxy resin under constant temperature and constant pressure environment.
I want to use the fix npt. But I received an warning that “WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 225 step (…/fix_qeq_reax.cpp:734)”, then the simulation is terminated.
here is my input:
units real
dimension 3
boundary p p p
atom_style charge
read_data data.DGEBAa
pair_style reax/c control.reax_c.rdx
pair_coeff * * HCONSB.ff C H O N S
neighbor 2.0 bin
neigh_modify every 10 delay 0 check no
fix 1 all reax/c/species 1 100 100 species.out cutoff 3 3 0.6 element C H O N S position 1000 AuOH.pos
timestep 0.20
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
minimize 1.0e-4 1.0e-6 10000 100000
fix 3 all box/relax iso 1.0 vmax 0.001
run 20000
unfix 3
velocity all create 0.01 487639
fix 4 all npt temp 0.1 0.1 20 iso 1.0 1.0 20
run 15000
When you run to this “run”, a warning will appear and the simulation will stop running.
How should I use “fix npt” in reaxc? How to avoid this error.
Looking forward to your suggestions.
Thank you.
J K Chi