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Bug in GPU calcs for VASP6 with LCALCEPS = True
Posted: Wed May 08, 2024 7:17 pm
by vladimir.ladygin
Dear all,
Experiencing bug when running calculations on GPU to get linear response properties at finite electric field. The system is NaBr 54 atoms.
Vasp version is vasp 6.4.1 on NERSC. OUTCAR clearly outputs that it is a bug I should not see the message.
Kind Regards,
Vladimir
Re: Bug in GPU calcs for VASP6 with LCALCEPS = True
Posted: Tue May 14, 2024 7:16 am
by jonathan_lahnsteiner2
Dear vladimir.ladygin,
I will look into this issue but this will take some time. Currently, it looks like there is a bug in the code.
I will try to find a fix for the issue and will come back to you.
Thank you for reporting.
All the best Jonathan
Re: Bug in GPU calcs for VASP6 with LCALCEPS = True
Posted: Thu Jun 06, 2024 8:22 am
by jonathan_lahnsteiner2
Dear Vladimir Ladygin,
I have been looking into your problem and there will be a bug fix in the next release of vasp. For the moment I can offer you a patch. To apply the batch please update your vasp version from
6.4.1 to 6.4.3. You just have to download it from the vasp portal. To apply the patch copy the appended file to your vasp.6.4.3/src folder. Then go to the vasp6.4.3/src folder and execute
I hope this is of help to you. Please report back to us if there are still other issues occurring with your calculation.
All the best Jonathan
Re: Bug in GPU calcs for VASP6 with LCALCEPS = True
Posted: Fri Jun 07, 2024 8:08 pm
by vladimir.ladygin
Dear Jonathan,
Thank you very much! Do I require a special permit to download vasp? I can not find how to download vasp.
Kind Regards,
Vladimir
Re: Bug in GPU calcs for VASP6 with LCALCEPS = True
Posted: Mon Jun 10, 2024 7:46 am
by jonathan_lahnsteiner2
Dear Vladimir Ladygin,
Since you have access to the forum I guess you have a valid vasp licence which is enough to download the latest source code. You just have to go to the
vasp portal. There you can log in with the login details of your vasp license. Once logged in you have to download the vasp.6.4.3.tgz file. Patch it and recompile the source code.
All the best Jonathan