I am running a hybrid functional calculation, for which NPAR needs to be set to the number of cores (default). I am running a PBE calculation to preconverge the wave function before running a HSE calculation on top of it. In order to have the same basis set upon restart, I also leave the default NPAR set for the PBE calculation. My system is relatively large, with 1040 electrons. When I run this calculation with many cores (I have tried 256 and 192, allocated in 16-core nodes) I get a segmentation fault - even for the PBE calculation. If I run exactly the same calculation with 64 cores distributed in 4 16-core nodes, the PBE calculation runs with no problems.
Hence my question - is there a hard limit to the number of cores that can be used with the default NPAR? If so, is there a way to estimate which value would be optimal?
Is there a limit for the number of cores which can run with NPAR = No. cores?
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 27
- Joined: Mon Mar 07, 2011 5:24 pm
- License Nr.: 5-216
- Location: Espoo, Finland
Is there a limit for the number of cores which can run with NPAR = No. cores?
Last edited by hipertrofia on Mon Apr 28, 2014 7:25 pm, edited 1 time in total.
-
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Is there a limit for the number of cores which can run with NPAR = No. cores?
There is no limit to the number of cores.
Last edited by admin on Wed Jul 09, 2014 1:33 pm, edited 1 time in total.
Re: Is there a limit for the number of cores which can run w
I also have the same question.
At last, I use the default NPAR set,it runs with no problem.
But I get a warnning I can't get the DOSCAR and PDOS for the NPAR/=1.
At last, I use the default NPAR set,it runs with no problem.
But I get a warnning I can't get the DOSCAR and PDOS for the NPAR/=1.
-
- Newbie
- Posts: 28
- Joined: Mon Jun 29, 2009 6:41 am
- License Nr.: Medea via Materials Design
Re: Is there a limit for the number of cores which can run w
you can use LORBIT.