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How to get libxc to work with vasp.6.4.1-gpu
Posted: Sat Apr 29, 2023 2:25 pm
by huangjs
Hi,
We were able to build vasp.6.4.1-gpu on NERSC with both Wannier90 and DFTD4 plugins. However, we were not able to make the Libxc plugin work. Could someone share your experience with Libxc-gpu?
Thanks,
huangjs
Re: How to get libxc to work with vasp.6.4.1-gpu
Posted: Sun Apr 30, 2023 9:18 pm
by fabien_tran1
Hi,
The combined use of VASP and Libxc on GPU is not yet possible. VASP and Libxc use OpenACC and CUDA, respectively, which seems to be an obstacle. Using Libxc on GPU is of course desirable and is on our to-do list.
Re: How to get libxc to work with vasp.6.4.1-gpu
Posted: Mon May 01, 2023 1:34 am
by huangjs
Thank you for confirming that!
Best regards,
huangjs
Re: How to get libxc to work with vasp.6.4.1-gpu
Posted: Wed May 03, 2023 12:22 am
by huangjs
Thanks for your previous response!
Just wondering, does libxc work with the gpu port of vasp.6.2.0 or vasp.6.2.1?
Thanks and best regards,
huangjs
Re: How to get libxc to work with vasp.6.4.1-gpu
Posted: Wed May 03, 2023 7:34 am
by fabien_tran1
No, this have never been possible to use Libxc with the GPU port of VASP. Furthermore, it is only since VASP.6.3.0 that modern versions of Libxc can be used with VASP (except on GPU).
Re: How to get libxc to work with vasp.6.4.1-gpu
Posted: Thu May 04, 2023 3:47 am
by huangjs
Thanks for your explanation!
I thought the CUDA support of Libxc is for an earlier version of VASP, e.g. 6.2.0, which was still based on CUDA.
Best regards,
huangjs
Re: How to get libxc to work with vasp.6.4.1-gpu
Posted: Thu May 04, 2023 6:46 am
by fabien_tran1
Yes, CUDA was present in VASP until version 6.2.1, but not implemented in all parts of the code. As far as I can see in the source code, the Libxc-related parts were not considered for CUDA. In addition, at the time of VASP.6.2.0-6.2.1 the Libxc-support in VASP was not really maintained.