UT theoretical chemistry code forum

Hi vtst community,

Our group makes use of a queue which has a short queue time of 4 hours. Because of this sometimes our jobs don't do sufficient number of geometric steps to converge in just one run. We were wondering if this could somehow affect the efficiency of the LBFGS algorithm, which requires certain number of geometric steps to built the hessian. If yes, is there a way to read the steps from previous runs when we restart the run, such that the algorithm now considers the steps from the run before the restart to built the Hessian as well and not redo the process every time. Awaiting your reply.

Thank you

Siddharth

We do not, but I think that it's a good idea. The optimizer could write displacement / force pairs in a history file which would get read in upon restart.

Hi Professor Henkelman,

Thank you for the quick response. Can you please give us some tips in form of areas in code that we could try to modify so as to create this history type of file and then further read it in upon restart. Awaiting your reply.

Siddharth