Dear Bartek thank you very much for your fast response. Here are the details you asked for: At the moment i use serial siesta (vers 3.0.b), thus i do not think this related to mpi. I know 10 fs are a long time but i only try to "heat" up my system and cool it down after it was sufficent long at 1500 K. Thus i am not interested in the dynamics in this part of simulation. But i will try to minimize the timestep- hopefully this will work. I think my memory consumption is not that high, because siesta uses only 900Mb on a 4Gb Machine and CG or Anneal do run without any problems.
Greeds Michael P.S. How i could get the data in stderr? >> 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 > >
