UT theoretical chemistry code forum

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

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 require...

Thank you so much. We would surely use this.

Thanks

Sid

Hi Professor Henkelman, Thank you so much for helping me out. I am getting more and more confident this is an issue in the way we have built vasp with vtst on our systems. I tried the vasp-tpc built on NERSC and that has not given me problems for the 6-7 neb runs I tried on it so far (just the vasp-...

Hi Professor Henkelman, The calculation was not terminated by the queueing system. It got terminated after almost an hour after which the OUTCAR's were written (It was doing an electronic step every minute or so while running). Also when the calculation terminated, the output file (.o) that got gene...

Hi Professor Henkelman,

Attached is the .tar.gz file of the job.

Thanks

Sid

Hi, I observed something more that might help debug the issue quicker. All stuck jobs are at the end of a completed electronic cycle run (I am sorry i said there was no pattern before :(). The OUTCAR just displays information till the point after which there should be LBFGS information. I have attac...

Hi VTST community, First and foremost thank you professor Henkelman and all the associated member for making such a valuable tool and having such a lively discussion forum. My problem here concerns about my jobs getting stuck while using the LBFGS solver. As suggested by so many posts, I first use a...