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AMBER: Difference between revisions
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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) | ||
=== Submission of GPU-accelerated AMBER on Narval === | === Submission of GPU-accelerated AMBER on Narval === <!--T:37--> | ||
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. | ||
<!--T:38--> | |||
Example submission script for a single-GPU job with amber/20.12-20.15: | Example submission script for a single-GPU job with amber/20.12-20.15: | ||
#!/bin/bash | <!--T:39--> | ||
#!/bin/bash | |||
#SBATCH --cpus-per-task=1 --gpus-per-node=1 --mem-per-cpu=2000 --time=10:0:0 | #SBATCH --cpus-per-task=1 --gpus-per-node=1 --mem-per-cpu=2000 --time=10:0:0 | ||
module purge | module purge | ||