Compile vasp.6.x with NVIDIA NCCL

[khoang]

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]

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