How to get libxc to work with vasp.6.4.1-gpu
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 9
- Joined: Mon Dec 10, 2012 7:15 pm
How to get libxc to work with vasp.6.4.1-gpu
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
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
-
- Global Moderator
- Posts: 417
- Joined: Mon Sep 13, 2021 11:02 am
Re: How to get libxc to work with vasp.6.4.1-gpu
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.
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.
-
- Newbie
- Posts: 9
- Joined: Mon Dec 10, 2012 7:15 pm
Re: How to get libxc to work with vasp.6.4.1-gpu
Thank you for confirming that!
Best regards,
huangjs
Best regards,
huangjs
-
- Newbie
- Posts: 9
- Joined: Mon Dec 10, 2012 7:15 pm
Re: How to get libxc to work with vasp.6.4.1-gpu
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
Just wondering, does libxc work with the gpu port of vasp.6.2.0 or vasp.6.2.1?
Thanks and best regards,
huangjs
-
- Global Moderator
- Posts: 417
- Joined: Mon Sep 13, 2021 11:02 am
Re: How to get libxc to work with vasp.6.4.1-gpu
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).
-
- Newbie
- Posts: 9
- Joined: Mon Dec 10, 2012 7:15 pm
Re: How to get libxc to work with vasp.6.4.1-gpu
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
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
-
- Global Moderator
- Posts: 417
- Joined: Mon Sep 13, 2021 11:02 am
Re: How to get libxc to work with vasp.6.4.1-gpu
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.