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==Job submission examples== | ==Job submission examples== | ||
=== Single GPU job === <!--T:37--> | === Single GPU job === <!--T:37--> | ||
For GPU-accelerated simulations on Narval, use amber/20.12-20.15. Modules compiled with cuda version < 11.4 do not work on A100 GPUs. Below is an example submission script for a single-GPU job with amber/20.12-20.15 | For GPU-accelerated simulations on Narval, use amber/20.12-20.15. Modules compiled with cuda version < 11.4 do not work on A100 GPUs. Below is an example submission script for a single-GPU job with amber/20.12-20.15. | ||
{{File | {{File | ||
|name=pmemd_cuda.sh | |name=pmemd_cuda.sh | ||