VASP 6 GPU Reciprocal space projectors

questions related to VASP with GPU support (vasp.5.4.1, version released in Feb 2016)

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jbackman
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VASP 6 GPU Reciprocal space projectors

#1 Post by jbackman » Fri Nov 27, 2020 3:57 pm

Hi,
It was written by NVIDIA (https://news.developer.nvidia.com/nvidi ... rformance/) that VASP 6 with GPU acceleration should now support reciprocal space projectors. However, when I try this (using LREAL=.FALSE.) I still get an error saying this is not supported. I'm running vasp.6.1.0 28Jan20.

Is reciprocal space projectors supported by the current VASP GPU version?

martin.schlipf
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Re: VASP 6 GPU Reciprocal space projectors

#2 Post by martin.schlipf » Mon Nov 30, 2020 4:23 pm

Please note that the report of Nvidea was based on the OpenAcc port of Vasp and not on the Cuda-based one.
wiki/index.php/Makefile.include.linux_pgi_acc
You can already explore the new OpenAcc features provided in 6.1 or wait for the upcoming 6.2 release that will incorporate even more OpenAcc support.

jbackman
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Re: VASP 6 GPU Reciprocal space projectors

#3 Post by jbackman » Mon Nov 30, 2020 5:33 pm

I see, I will have to make sure we are running the OpenAcc port version.

Could you clarify if reciprocal space projectors are supported in the OpenAcc port version of VASP 6.1 or if this will be added in 6.2?

martin.schlipf
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Re: VASP 6 GPU Reciprocal space projectors

#4 Post by martin.schlipf » Tue Dec 01, 2020 3:06 pm

The OpenAcc port is an integral part of the Vasp 6.1 release. However, it is actively worked on so a lot of improvements and bugfixes will be available with the 6.2 release. So unless you are under urgent time pressure, I would suggest waiting for the 6.2 release.

You can already explore the installation process and assess the setup with the 6.1 release. This gives you a quicker transition once the new version is available.

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