Error while using IBRION=8

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abdul_jaleel1
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Re: Error while using IBRION=8

#16 Post by abdul_jaleel1 » Sat Feb 20, 2021 10:34 am

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.
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henrique_miranda
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Re: Error while using IBRION=8

#17 Post by henrique_miranda » Mon Feb 22, 2021 6:18 am

Are you reserving enough memory for this calculation?
Does a smaller calculation (smaller unit cell and less atoms) run successfully?

abdul_jaleel1
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Re: Error while using IBRION=8

#18 Post by abdul_jaleel1 » Mon Feb 22, 2021 11:36 am

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.

henrique_miranda
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Re: Error while using IBRION=8

#19 Post by henrique_miranda » Mon Feb 22, 2021 12:29 pm

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.

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