ID=45, PMEMD.cuda

• Module/Version: amber/24.3
• Toolchain/Version: gofbc/2023a
• CPU instruction set: avx512
• Example job submission script:

  #!/bin/bash
  #SBATCH -c1 --gres=gpu:h100:1  --mem-per-cpu=2000 --time=20:0
  
  module --force purge
  module load StdEnv/2023  gcc/12.3  openmpi/4.1.5  cuda/12.2 amber/24.3
  
  # Run simulation 
  pmemd.cuda -O -i pmemd_prod.in -p prmtop.parm7 -c restart.rst7

• Benchmark submission script:

    
  #!/bin/bash
  #SBATCH -c1 --gres=gpu:h100:1  --mem-per-cpu=2000 --time=20:0
  
  module --force purge
  module load StdEnv/2023  gcc/12.3  openmpi/4.1.5  cuda/12.2 amber/24.3
  
  # Run simulation 
  pmemd.cuda -O -i pmemd_prod.in -p prmtop.parm7 -c restart.rst7