2015-03-06 7:06 GMT+01:00 Younas Khan <[email protected]>:
> Hi all. I am currently running a job. The job has terminated so many times > and every time I have restarted it in a new directory using the .XV, .CG > and .DM files from the previous runs. My questions are: > > a) Why a job gets terminated? > There are too many reasons why this might occur. You have to be more specific. > b) If we restart a job many times using the mentioned files, will the > final result be reliable? > Sure that is the purpose of restarting jobs, if they could not be trusted, why have them? > c) If I want to visualize the results, will I have to use the .ANI file > from the last run only? > Instead of creating a new directory just run the simulation in the same directory. Then the ANI file will be appended with the new geometries. > > Thanks in advance. > > Younas Khan > > > Note that you have not specified exactly which kind of simulation, however, I suspect you are using CG relaxation? For MD I would prefer to keep the simulation going for as long as possible to have the random seed not be restarted. If I recall correctly then siesta has a fixed random seed, which for practical purposes is fine :) -- Kind regards Nick
