Hello,
I have a question about the dumping process. I am running an annealing simulation; for this, I successively run a relaxation, a MD run, and another relaxation. I need to get the positions of the atoms at each intermediate step. While at the end of the relaxation there is an automatic dump, I don’t know how to get this at the end of the MD run. For instance, say I have 5233 steps of relaxation, followed by 10000 MD steps; I can’t get a picture of my system at exactly 15233 steps… The only solution I found is to run one extra isolate step, with a dump frequency of 1. This does the job, but is not really satisfying to me.
Is there a way to dump at some precise step?
Thanks a lot for you help