reax/c memory problems

Dear all,

I have a problem for running Reax/C potential in Lammps. i get this error mesage:

step123-bondchk failed: i=0 end(i)=16 str(i+1)=15
application called MPI_Abort(MPI_COMM_WORLD, -14) - process 0

I found that it was also a problem befor but i can not find how to solve it.
please help me to find the solution,

Thank you very much,

Sara

Hi Sara,

This error is usually associated too big timesteps. Reduce timestep
and try again; it should go away.

Best,
Ray

Hi Ray,

Thank you for your reply but i tried and it did not work. I am running a “fix deform” command on my system to decrease the volume, but after some steps i get this error.
I changed time step but since i need specific time to reach the desired volume i can not change the time then it did not help.

Sara

Hi Ray,

Thank you for your reply but i tried and it did not work. I am running a
"fix deform" command on my system to decrease the volume, but after some
steps i get this error.
I changed time step but since i need specific time to reach the desired
volume i can not change the time then it did not help.

what has one to do with the other?

if you are moving atoms too fast, then
you have to reduce the timestep. with
fix deform, you have an additional
entity that moves atoms, so you have
to take this into account, too. but
if you use fix deform correctly, it will
be independent of the length of the
timestep you choose.

axel.