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AMBER: Difference between revisions
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Provides the following MD engines: sander, sander.LES, sander.LES.MPI, sander.MPI, sander.OMP, sander.quick.cuda, and sander.quick.cuda.MPI | Provides the following MD engines: sander, sander.LES, sander.LES.MPI, sander.MPI, sander.OMP, sander.quick.cuda, and sander.quick.cuda.MPI | ||
==Loading Amber 20== | ==Loading Amber 20== | ||
Currently, Amber20 is available on all clusters. | Currently, Amber20 is available on all clusters. | ||
=== Non-GPU version === | === Non-GPU version === | ||
module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20.9-20.15 | |||
module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20.9-20.15 | |||
Provides all MD programs available in AmberTools/20 plus pmemd (serial) and pmemd.MPI (parallel). | Provides all MD programs available in AmberTools/20 plus pmemd (serial) and pmemd.MPI (parallel). | ||
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=== GPU version === <!--T:11--> | === GPU version === <!--T:11--> | ||
module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 amber/20.9-20.15 | |||
module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 amber/20.9-20.15 | |||
Provides all MD programs available in AmberTools/20 plus pmemd (serial), pmemd.MPI (parallel), pmemd.cuda (single GPU), and pmemd.cuda.MPI (multi - GPU) | Provides all MD programs available in AmberTools/20 plus pmemd (serial), pmemd.MPI (parallel), pmemd.cuda (single GPU), and pmemd.cuda.MPI (multi - GPU) | ||