Hi,
I'm having some odd behavior when running CP2K MD jobs: they sometimes crash at the beginning of the job when going to the QS step, and sometimes they do not. I cannot track this down. Typically, when I launch a job I get the output file and error file attached. However, when I re-submit the job, it runs as expected after the 3rd or 4th try. I'm not sure where to look for the problem. I have also attached my arch file and an input file.
I would very much appreciate any help in tracking this down. It's becoming quite frustrating.
Thank you so much,
Jerry