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===Amber 20=== <!--T:30--> | ===Amber 20=== <!--T:30--> | ||
There are two versions of amber/20 modules: 20.9-20.15 and 20.12-20.15. The first one uses MKL and cuda/11.0, while the second uses FlexiBLAS and cuda/11.4. MKL libraries do not perform well on AMD CPU, and FlexiBLAS solves this problem. It detects CPU type and uses libraries optimized for the hardware. | There are two versions of amber/20 modules: 20.9-20.15 and 20.12-20.15. The first one uses MKL and cuda/11.0, while the second uses FlexiBLAS and cuda/11.4. MKL libraries do not perform well on AMD CPU, and FlexiBLAS solves this problem. It detects CPU type and uses libraries optimized for the hardware. cuda/11.4 is required for running simulations on A100 GPUs installed on Narval. | ||
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==Job submission examples== <!--T:37--> | ==Job submission examples== <!--T:37--> | ||
=== Single GPU job === | === Single GPU job === | ||
For GPU-accelerated simulations on Narval, use amber/20.12-20.15. Modules compiled with | 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_job.sh | |name=pmemd_cuda_job.sh | ||