Error while using IBRION=8
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 26
- Joined: Wed Mar 11, 2020 12:30 pm
- License Nr.: 20-0027
- Location: Pakistan
Re: Error while using IBRION=8
I have added the " ulimit -s unlimited " and "ulimit -s" in vasp script (attached). But the error remains exsists. I have observed when I run the job without pbs scrit using ""mpirun -np 24 /home/abdul/VASP/vasp.6.1.2.fixcell/bin/vasp_std > vasprun.log"" job executed normally.
You do not have the required permissions to view the files attached to this post.
-
- Global Moderator
- Posts: 502
- Joined: Mon Nov 04, 2019 12:41 pm
- Contact:
Re: Error while using IBRION=8
Are you reserving enough memory for this calculation?
Does a smaller calculation (smaller unit cell and less atoms) run successfully?
Does a smaller calculation (smaller unit cell and less atoms) run successfully?
-
- Newbie
- Posts: 26
- Joined: Wed Mar 11, 2020 12:30 pm
- License Nr.: 20-0027
- Location: Pakistan
Re: Error while using IBRION=8
1. Yes I have enough memory about 2TB to run the calculations"
%Cpu(s): 0.0 us, 0.0 sy, 0.0 ni,100.0 id, 0.0 wa, 0.0 hi, 0.0 si, 0.0 st
KiB Mem : 21129285+total, 20039578+free, 16169084 used, 92801424 buff/cache
KiB Swap: 4194300 total, 4194300 free, 0 used. 20948798+avail Mem
2. Yes in unit cell no problem, But in HSE06 calculations job stops after SCF iterations without writing dielectric tensor.
%Cpu(s): 0.0 us, 0.0 sy, 0.0 ni,100.0 id, 0.0 wa, 0.0 hi, 0.0 si, 0.0 st
KiB Mem : 21129285+total, 20039578+free, 16169084 used, 92801424 buff/cache
KiB Swap: 4194300 total, 4194300 free, 0 used. 20948798+avail Mem
2. Yes in unit cell no problem, But in HSE06 calculations job stops after SCF iterations without writing dielectric tensor.
-
- Global Moderator
- Posts: 502
- Joined: Mon Nov 04, 2019 12:41 pm
- Contact:
Re: Error while using IBRION=8
Well, the fact that the code runs outside the PBS script indicates that this is a problem with PBS or more likely your setup.
You should try to check how much memory is allocated for your job in PBS.
Note that this is different from how much physical memory you have available in your nodes.
You should try to check how much memory is allocated for your job in PBS.
Note that this is different from how much physical memory you have available in your nodes.