Dynamics Restarts

In order to break up the dynamics stages into smaller jobs or to save the results in case of a fatal system crash, it is possible to write restart files periodically during the execution of the dynamics job. The restart option is turned on by inserting the following statement anywhere into the dynamics Verlet statement:
isvfrq=<integer>  save=<filename>
where ISVFRQ specifies the number of dynamics steps between updates of the restart file. Each time the restart file is updated, a new version of it is created.

To restart using an existing restart file, the following statement should be inserted immediately after the DYNAmics VERLet keywords:

The number of steps after a restart should be reduced, depending on how many steps were carried out before the restart. The recovery after a restart is complete; i.e., the trajectory is identical to one produced by a job without restarts. However, the restart file contains information only about the coordinates of the steps $n-1$, $n$, and $n+1$. All other structural information and databases have to be read again before executing the dynamics.

Xplor-NIH 2023-11-10