Hi Michael, On Mon, 2010-11-29 at 19:07 +0100, [email protected] wrote: > Hello everyone, I am just starting to use siesta to attack my questions. > But i have some serious trouble to do it. I have a system with 184 Atoms > and I want to simulate it a distinct time at 1500 K and ambient pressure > with a time step of 10 fs. Using the Anneal option everything seems to run > fine. But switching it to Nose or NoseParrinelloRahman siesta performs the > SCF calculation, calculates the forces- and than nothing. It still runs > but it do not produce any output. Has anyone a idea whats going wrong?
I think the timestep is way to much, I hope you know what you are doing. Regarding your problems - I can imagine quite a few possible reasons. Can you get any info from stderr? is it serial or parallel run? I experienced some implementations of mpi didn't kill all child processes when crashed. Are you sure there is enough memory in your machine? Cheers, Bartek
