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Dear Vasp team,
We are trying to get the BSE to run on gpu on the new swiss supercomuting system using gh200s https://github.com/eth-cscs/alps-uenv/pull/122 .
Is cusolvermp required for the gpu acceleration?
Do you know if it's possible to use vasp with cusolvermp on ARM chips right now? The information out there is a little bit confusing e.g. https://docs.nvidia.com/hpc-sdk/hpc-sdk ... index.html say it should be available on Linux_aarch64 but https://docs.nvidia.com/cuda/cusolvermp ... quirements claims it only runs on x86_64.
thank you so much,
Jonathan

Dear Johnathan,

Is cusolvermp required for the gpu acceleration?

The cusolvermp library is required for performing BSE calculations on GPU.

Do you know if it's possible to use vasp with cusolvermp on ARM chips right now?

I contacted people from Nvidia and they confirmed that cusolvermp does support ARM.

Note that although the BSE driver in VASP6.4.3 does support acceleration on GPUs, there is a caveat. For an efficient data distribution the BSE driver requires the cuBLASMp v0.2.0 library. However, it was released after VASP6.4.3 and cublasmp is not supported in VASP6.4.3. Without cublasmp the distribution of the data is performed on CPU, which dramatically affects the performance. Thus, I would recommend waiting for the VASP6.5 release where this issue has been resolved.

If you would like to run BSE calculations on GPU with VASP6.4.3:
- make sure to compile it with CUSOLVERMP support
- select the new BSE driver, i.e., IBSE=2
- use Nvidia HPC-X
- use nvhpc-24.5

Thank you so much for the detailed reply. Do you know when we 6.4.5 will be available for testing?
best,
Jonathan

We are planning the next release for the beginning of fall or the end of summer.