Memory buildup from HSE06 calculations

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tanggara · #1 Post by **tanggara** » Mon Dec 09, 2013 9:51 pm

Dear VASP admin,

We are testing HSE06 calculations on VASP 5.2.11, 5.2.12, and 5.3. As the optimization continues, the memory gradually increased upward to 50-80 GB of RAM. I am working closely with our computational resource computing and they say that the most intense memory usage came from fock_acc subroutine (makes sense since HSE06 alter the Fock operator!). My question will be: is this normal for the memory to build upward to 50-80 GB of RAM for each optimization?

alex · #2 Post by **alex** » Tue Dec 10, 2013 10:16 am

Hi tanggara,

I'm observing a similar behaviour for long lasting PBE0 calculations. After 10 optimisation steps (about a month of wall time) the machine reboots because memory is out. I suspect a memory leak in the code but I did not bother to wirte a note up to now. Since I got several steps memory should be deallocated again.

Maybe there is a memory leak in the code?

Cheers,

alex

tanggara · #3 Post by **tanggara** » Wed Dec 18, 2013 8:31 pm

Thank you Alex for letting us know that we are not the only one who are having this problem! Here are two snapshots of the memory buildup: https://app.box.com/s/opf5cfof15x2fz0co7ye and https://app.box.com/s/8rq805zbhjq7g149rw6d.

#4 Post by **admin** » Fri Feb 14, 2014 1:17 pm

sorry, but you don't provide sufficient information to answer your question.

tanggara · #5 Post by **tanggara** » Thu Mar 27, 2014 8:43 pm

After going back and forth between me and vasp via e-mail, we figured out the problem. The memory increase issue will be implemented in the next vasp-release according to them. I am running HSE right now using the patch that vasp gives and the memory increase has gone away.

alex · #6 Post by **alex** » Fri Mar 28, 2014 7:39 am

Hi tanggara,

thanks for the update!

Cheers,

alex

zzhlax · #7 Post by **zzhlax** » Wed Dec 10, 2014 9:16 am

tanggara wrote:After going back and forth between me and vasp via e-mail, we figured out the problem. The memory increase issue will be implemented in the next vasp-release according to them. I am running HSE right now using the patch that vasp gives and the memory increase has gone away.

Hi tanggara,

I'm using vasp version 5.2.2 and find the memory buildup problem within my HSE06 calculations. I am trying to fix this problem. Could you please send me your patch file? My email is zzhlax@mail.xjtu.edu.cn. Thanks very much.

zzhlax

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