Hi all,

I am trying to use DMol3 to geometry optimize a thousand aperiodic molecules via MaterialScript (script attached). Sometimes, a molecule fails to converge and this causes the script to exit. I have used the same methodology to optimize periodic systems with CASTEP where my script seems forced to exit after CASTEP crashes (which happens on occasion) and outputs a crash dump into the CASTEP file. I've attached an example of the crash, but most times the structure reaches many (25+) iterations into the optimization process before crashing.

Is there any way I can catch module crashes and optimization errors within perl so that my script does not exit? I would like to make note of the failed structures and move on to the next without having to rerun the script and waiting through a long queue again.

I am aware that I could write a job submission script and run a series of standalone DMol3 or CASTEP optimizations, but I would prefer to do it within MaterialScript if possible. I am running Materials Studio 7.0.

Thanks,

Steve Monaco