Dear Materials Studio specialists
I have recently installed Materials studio 2016 at the supercomputer of our university (laval université, Quebec). I wanted to find out my problem with the parallelization, however for the past week I have faced a new frustrating problem with my simulations on Dmol3 package and I don’t know if the source of problem is our supercomputer or not.
As a matter of fact I have the impression that my jobs are not running as fast as it should be. As an example, I submitted a job and the job started to run 29 hours ago, however after 29 hours, the Dmole3.outmol file shows that it has only run it for 413 min (less than 7 hr). In the past I had realized that the time that we see beside iterations on the Scf report on .outmol file corresponds to the real simulation time but it does not match anymore. I have already attached a simulation which shows the problem. I will be grateful for your comments.
Best regards