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AMBER: Difference between revisions
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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= | |name=pmemd_cuda_job.sh | ||
|lang="bash" | |lang="bash" | ||
|contents= | |contents= | ||