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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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| ambertools/21 || <code> StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 ambertools/21 </code> || <code>StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 ambertools/21 || GCC, FlexiBLAS & FFTW | | ambertools/21 || <code> StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 ambertools/21 </code> || <code>StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 ambertools/21 </code> || GCC, FlexiBLAS & FFTW | ||
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| ambertools/21 || || <code>StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 ambertools/21</code> || GCC, OpenBLAS & FFTW | | ambertools/21 || || <code>StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 ambertools/21</code> || GCC, OpenBLAS & FFTW | ||
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| amber/20.12-20.15 || <code> StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20.12-20.15 </code> || <code>StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 amber/20.12-20.15 || GCC, FlexiBLAS & FFTW | | amber/20.12-20.15 || <code> StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20.12-20.15 </code> || <code>StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 amber/20.12-20.15</code> || GCC, FlexiBLAS & FFTW | ||
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| amber/20.9-20.15 || <code> StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20.9-20.15 </code> || <code>StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 amber/20.9-20.15 </code> || GCC, MKL & FFTW | |||
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| amber/18.14-18.17 || <code> StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/18.14-18.17 </code> || <code>StdEnv/2020 gcc/8.4.0 cuda/10.2 openmpi/4.0.3 </code> || GCC, MKL | |||
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|}</tab> | |}</tab> | ||
</tabs> | </tabs> | ||