aab

Issue with QM Calculations Terminating Prematurely When Assigned to Individual GPUs

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I am experiencing an issue with running QM calculations on individual GPUs. When assigning QM calculations to separate GPUs, the calculations terminate prematurely without completing. This issue does not occur...

Build Error When Enabling GPU Support: Unsupported C Standard

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Hello, I'm trying to build xtb with GPU support on my system and have followed the instructions from the documentation ([Building with GPU support](https://xtb-docs.readthedocs.io/en/latest/development.html#building-with-gpu-support)). However, I've encountered an issue during...

**Describe the bug** I recently ran the ABFE tutorial (Toluene complex) using OpenFE 1.7. Despite running on a machine with an NVIDIA RTX 4090, the calculation took approximately 15 hours...