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ulissigroup / finetuna

Active Learning for Machine Learning Potentials
MIT License
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Add example script to run Finetuna with Quantum Espresso #51

Closed 12Chao closed 2 years ago

12Chao commented 2 years ago

Hi all, I wrote a script to run Finetuna with GPU version of Quantum Espresso (QE) as the parent calculator. It uses qe-7.0 build on https://catalog.ngc.nvidia.com/orgs/hpc/containers/quantum_espresso. The calculation was done with SLURM scheduler, Openmpi 4.1.2, gcc 11.1.0 and Singularity 3.5.3 were used to run the script in finetuna_cpu conda environment, and the script was tested on a relaxation job for a system consisting CH3 on a 333 Cu slab (FCC111). The output and log files from the test are attached. Please let me know if any further changes need to be made. qe_ft_test.zip

rwest commented 2 years ago

Just clarifying out of curiosity. It's the GPU version of QE but running in the CPU finetuna environment? Does that mean a CPU finetuna? Is QE running on the GPU?

12Chao commented 2 years ago

Yes, QE was running on GPU but the conda environment I used was cpu finetuna, an environment built based on env.cpu.yml