Question about GPU acceleration with VASP linked to i-PI — compilation error

[Mia Amelia]

Dear i-PI developers,

I hope this message finds you well.

I am currently trying to run VASP coupled with i-PI and attempting to enable GPU acceleration for the VASP part. During the compilation process, the standard VASP executables (vasp_std, vasp_gam, and vasp_ncl) compile successfully. However, when compiling the GPU-enabled VASP version (vasp_gpu), I encounter an error related to a specific file. The exact error message is included in the attached file for your reference.

Could you please clarify if GPU acceleration is currently supported when VASP is run in conjunction with i-PI? Or are there known limitations or special compilation instructions required for this setup?

Any advice or pointers would be greatly appreciated.

Thank you very much for your time and help.

Best regards,

Mia Amelia

[Michele Ceriotti]

Hello! This looks like a VASP compilation issue. I suggest you reach out to the VASP developers and ask for help. If there's any VASP user in the forum maybe they can also advise, but if you or your institution are paying a VASP license I suggest you ask their support. 

Cheers

Michele

[Mia Amelia]

Dear Michele,

Thank you very much for your prompt response. Just to clarify, do you mean that VASP does support GPU acceleration?

I appreciate your help.

Best regards,
Mia Amelia

[Michele Ceriotti]

I can't help with VASP, AFAIK they do have a GPU-accelerated version. Whether the patch we distribute works with it I don't know. We have been offering to have a native i-PI interface integrated for years, but to no avail. The patch we provide usually works, but if it doesn't we don't have the bandwidth to help. Ask VASP support if they can help.

Michele

[Mia Amelia]

Dear Michele,

Thank you very much for your prompt and helpful response.

I understand the limitations on your side and will reach out to the VASP developers for further assistance. Thank you again for your time and support.

Best regards,

Mia Amelia