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[lammps-users] Dumping Modified Copies of the Current System State Without Restart Files
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[lammps-users] Dumping Modified Copies of the Current System State Without Restart Files


From: Ian Chesser <ichesser@...1789...>
Date: Tue, 11 Jul 2017 14:45:19 -0400

Hello, 

I am driving the motion of a grain boundary forward with a fix command corresponding to a synthetic driving force as well as an npt fix that sets the temperature of the system. Every 10000 steps, I dump the current state of the system in motion. For each snapshot of the moving boundary, I would like to quench the structure to 0 K, producing a new set of quenched boundary motion frames. It is problematic to dump both the set of dynamic and quenched structures in a loop over run steps, since lammps tracks the current state of the system, and the driven boundary motion at a finite temperature is impeded by quenching. The motion of the boundary should be independent of the quenching. 

One solution is to output a series of restart files, and read them into a script that quenches a given input structure. 
However, I am wondering if this process can be done in one script. Is there a way to create a modified copy of a current structure such that the current structure remains in the state it was in?

Thank you,
--
Ian