Basic Info for ReaxFF

Don't run jobs on the server! Run them on a client (kuaws# or kuanode#).

General files you need for a ReaxFF run are

• control
• ffield
  
• geo
• exe
• tregime.in or vregime.in (if you are changing the temperature or volume)
• vels (if you are continuing a previous run)
  

In addition, if you are parameterizing ReaxFF you will need

• iopt
• params
• trainset.in
  

And MOST IMPORTANTLY...

ReaxFF runs in the csh environment. Before executing a job, type csh
To execute the job, type ./exe &