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AMBER: Difference between revisions
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! AMBER version !! modules for running on CPUs !! modules for running on GPUs (CUDA) !! Notes | ! AMBER version !! modules for running on CPUs !! modules for running on GPUs (CUDA) !! Notes | ||
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| amber/22.5-23.5 || <code> StdEnv/2023 gcc/12.3 openmpi/4.1.5 | | amber/22.5-23.5 || <code> StdEnv/2023 gcc/12.3 openmpi/4.1.5 amber/22.5-23.5</code> || <code>StdEnv/2023 gcc/12.3 openmpi/4.1.5 cuda/12.2 amber/22.5-23.5</code> || GCC, FlexiBLAS & FFTW | ||
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| ambertools/23.5 || <code> StdEnv/2023 gcc/12.3 openmpi/4.1.5 ambertools/23.5</code> || <code>StdEnv/2023 gcc/12.3 openmpi/4.1.5 cuda/12.2 ambertools/23.5</code> || GCC, FlexiBLAS & FFTW | | ambertools/23.5 || <code> StdEnv/2023 gcc/12.3 openmpi/4.1.5 ambertools/23.5</code> || <code>StdEnv/2023 gcc/12.3 openmpi/4.1.5 cuda/12.2 ambertools/23.5</code> || GCC, FlexiBLAS & FFTW | ||