NVE NVT and Reax/c

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1

I want to simulate the tension a box with Reax/c potential. The box contains 130,000 atoms. Timestep is set as 1fs. The process of
relaxation was normal. But after that, while the process of tension started, abnormal error encountered. The codes are as follow:
rank 0 in job 1 node9_47615 caused collective abort of all rankexit status of rank 0 :killed by signal 9.

Input files:
!!relaxation process
fix nve
fix qeq/reax
run
!!! tension process
fix deform
fix nvt
fix qeq/reax
run
‘error happened here’

Is input file wrong?Or reax/c potential cannot be used with NVT ensemble?

Thanks in advance!

2

I don't know. Why did you specify fix qeq/reax twice?

steve

2011/3/31 meihai3166 <[email protected]...>:

3

What version of LAMMPS are you using? Could you copy more of the error message?

Shawn P Coleman

University of Arkansas
Mechanical Engineering