[lammps-users] WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 950 step (src/USER-REAXC/fix_qeq_reax.cpp:734)

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1

Dear LAMMPS users,

I got a lot of the warning below;

WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 950 step (src/USER-REAXC/fix_qeq_reax.cpp:734)

the end of the warning, I got ERROR. (ERROR: Lost atoms: original 2466 current 2399 (src/thermo.cpp:427))

I think when a molecule on the slab structure is going to react with the slab, the ERROR occurs.

How can I fix it? I expected that the molecule will react with the slab structure.

I attach the files.

dd.tar.gz (580 KB)

2

please look at the extremely high pressure computed in the first step.
that means that either your initial input from the data file was bad or your force field parameters and related settings are bad.
the warning you get here when reading the force field file: WARNING: Changed valency_val to valency_boc for N (src/USER-REAXC/reaxc_ffield.cpp:312
is not a good sign.

axel.