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AMBER: Difference between revisions
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Currently, Amber20 is available on all clusters. 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. | Currently, Amber20 is available on all clusters. 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. | ||
=== Loading CPU versions === <!--T:31--> | === Loading CPU-only versions === <!--T:31--> | ||
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