Compile vasp.6.x with NVIDIA NCCL

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.


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khoang
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Compile vasp.6.x with NVIDIA NCCL

#1 Post by khoang » Fri Feb 21, 2025 5:30 am

Dear All,

I am trying to compile a vasp.6.x version that can run on multiple GPU nodes (not just multiple GPUs on a single node). I would greatly appreciate it if you could share some tips on how to compile vasp.6.x with NVIDIA NCCL (via NVIDIA HPC SDK).

Thank you.


manuel_engel1
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Re: Compile vasp.6.x with NVIDIA NCCL

#2 Post by manuel_engel1 » Fri Feb 21, 2025 9:26 am

Hello,

Thanks for reaching out. Running VASP on multiple nodes with GPUs is possible out of the box when you compile with the NVIDIA HPC SDK. For that, you can follow our VASP 6 installation guide and select one of the available makefile.include for the NVIDIA compiler.

Let me know if that answers your question.

Kind regards

Manuel
VASP developer

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