Dear Ali, You are absolutely right, it depends on solving method, polarization and k-points and ... Regards, Mehdi _______________________ Mehdi Shamekhi MSc student of Electrical Engineering Department of Electrical Engineering University of Zanjan, Zanjan, Iran On Mon, Jun 11, 2018 at 00:34, Ali Roohforouz wrote: 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 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 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 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 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
