110 is not a huge number of atom for siesta. There is a lot of parameters that can affect the program run time such as k-point sampling which you should consider. If you send the .out file it could be easier to help you.
On Sun, Jun 10, 2018, 12:30 AM Mehdi Shamekhi <[email protected]> wrote: > dear Harsh > > 110 is a huge number for number of atoms so do not worry. > > while the scf keep converging there wont be any problem as far as I know. > > How many CGs has it simulated? > > _______________________ > > Mehdi Shamekhi > MSc student of Electrical Engineering > Department of Electrical Engineering > University of Zanjan, Zanjan, Iran > > > > On Sat, Jun 9, 2018 at 00:35, Harsh Shah <[email protected]> wrote: > > It has reached scf 4 and is still running. > Yes I am relaxing my structure. > > My other small files are running smoothly so I am a bit confused as whats > the issue with files having more number of atoms. > > > On Thu, Jun 7, 2018 at 4:06 AM, Mehdi Shamekhi <[email protected]> > wrote: > > Dear Harsh > > How many scf does it take to converge and are you relaxing your structure? > > _______________________ > > Mehdi Shamekhi > MSc student of Electrical Engineering > Department of Electrical Engineering > University of Zanjan, Zanjan, Iran > > > > On Thu, Jun 7, 2018 at 00:41, Harsh Shah <[email protected]> wrote: > > Dear Siesta user, > > I am running a file in parallel with around 110 atoms in stampede2 > supercomputer and it has been running for quite a some time. > > It has been running without giving any error and I think it should not > take that much time. > > Is this a problem with MPI or there might be a bug in siesta4? > This is just the possibility which I m stating,it might be due to other > issues also. > > > I would really appreciate if you could help me out. > > With Best Wishes, > Harsh > > >
