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==Loading Amber 20== <!--T:30--> | ==Loading Amber 20== <!--T:30--> | ||
Currently, Amber20 is available on all clusters. | Currently, Amber20 is available on all clusters. There are two versions of amber/20 modules: 20.9-20.15 and 20.12-20.15. The first one uses MKL and cuda/11.0, while the second uses FlexiBLAS and cuda/11.4. MKL libraries do not perform well on AMD CPU, and FlexiBLAS solves this problem. It detects CPU type and uses libraries optimized for the hardware. Cuda/11.4 is required for running simulations on A100 GPUs installed on Narval. | ||
=== CPU | === Loading CPU versions === <!--T:31--> | ||
<!--T:32--> | <!--T:32--> | ||
module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20. | module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20.9-20.15 | ||
or | |||
module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20.12-20.15 | |||
<!--T:33--> | <!--T:33--> | ||
These modules provide all MD programs available in AmberTools/20 plus pmemd (serial) and pmemd.MPI (parallel). | |||
=== GPU | === Loading GPU versions === <!--T:11--> | ||
<!--T:34--> | <!--T:34--> | ||
module load StdEnv/2020 | module load StdEnv/2020 gcc/9.3.0 cuda/11.0 openmpi/4.0.3 amber/20.9-20.15 | ||
pr | |||
module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 amber/20.12-20.15 | |||
<!--T:35--> | <!--T:35--> | ||
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 AMBER on Narval === | ||