ID=47, NAMD3.cuda

• Module/Version: namd-multicore/3.0.1
• Toolchain/Version: gfbfc/2023a
• CPU instruction set: avx512
• Example job submission script:

  #!/bin/bash
  #SBATCH -c1 --gpus-per-node=h100:1 --mem-per-cpu=2000 --time=20:0
  
  module --force purge
  module load StdEnv/2023 gcc/12.3 cuda/12.2 namd-multicore/3.0.1
  
  # Run simulation 
  namd3 +p${SLURM_CPUS_PER_TASK} +idlepoll namd3_input.in

• Benchmark submission script:

    
  #!/bin/bash
  #SBATCH -c1 --gpus-per-node=h100:1 --mem-per-cpu=2000 --time=20:0
  
  module --force purge
  module load StdEnv/2023 gcc/12.3 cuda/12.2 namd-multicore/3.0.1
  
  # Run simulation 
  namd3 +p${SLURM_CPUS_PER_TASK} +idlepoll namd3_input.in