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→Using AMBER on Narval
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These module provide all MD programs available in ambertools/20 plus pmemd (serial), pmemd.MPI (parallel), pmemd.cuda (single GPU), and pmemd.cuda.MPI (multi - GPU) | These module provide all MD programs available in ambertools/20 plus pmemd (serial), pmemd.MPI (parallel), pmemd.cuda (single GPU), and pmemd.cuda.MPI (multi - GPU) | ||
=== Using AMBER on Narval === | === Using GPU-accelerated AMBER on Narval === | ||
AMBER modules compiled with cuda version < 11.4 do not work on A100 GPUs. Use amber/20.12-20.15 module on Narval. | AMBER modules compiled with cuda version < 11.4 do not work on A100 GPUs. Use amber/20.12-20.15 module on Narval. | ||