ID=50, PMEMD.mpi

• Module/Version: amber-pmemd/24.3
• Toolchain/Version: gofbc/2023.2.415.126.
• CPU instruction set: avx512
• Example job submission script:

  #!/bin/bash
  #SBATCH --ntasks=1536
  #SBATCH --nodes=8 --mem-per-cpu=4000 --time=3:0:0
  
  module --force purge
  module load  StdEnv/2023 gcc/12.3 openmpi/4.1.5 cuda/12.6 amber-pmemd/24.3
  
  # Run simulation 
  srun pmemd.MPI -O -i pmemd_prod.in -p prmtop.parm7 -c restart.rst7

• Benchmark submission script:

    
  #!/bin/bash
  #SBATCH --ntasks=1536
  #SBATCH --nodes=8 --mem-per-cpu=4000 --time=3:0:0
  
  module --force purge
  module load  StdEnv/2023 gcc/12.3 openmpi/4.1.5 cuda/12.6 amber-pmemd/24.3
  
  # Run simulation 
  srun pmemd.MPI -O -i pmemd_prod.in -p prmtop.parm7 -c restart.rst7