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Multi-GPU support in ESPResSo


From: Jean-Noël Grad
Subject: Multi-GPU support in ESPResSo
Date: Tue, 12 Nov 2024 17:51:37 +0100
User-agent: Mozilla Thunderbird

Dear users,

We are happy to announce the development version of ESPResSo on the python branch is now able to leverage multiple GPUs in LB simulations. This is achieved by pinning each MPI rank to a specific GPU device id. The exact syntax is described in the user guide:
https://espressomd.github.io/doc/lb.html#choosing-between-the-gpu-and-cpu-implementations

This is a major step forward for ESPResSo and our LB users! Some details still require ironing out, for example the list of CUDA devices reported by `system.cuda_init_handle.list_devices()` doesn't always reflect the true number of GPU devices when using more than 1 node in slurm, but the feature is mature enough to be used in production.

Best regards,
Jean-Noël Grad



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