ID=53, OPENMM.ROCm

• Module/Version: container/8.5.0
• Toolchain/Version: rocm/7.2.0
• CPU instruction set: avx512
• Example job submission script:

  #!/bin/bash
  #SBATCH -c24 --cpus-per-node=mi300a:1  
  #SBATCH --mem-per-cpu=2000 --time=1:0:0 
  
  module load apptainer
  
  apptainer exec \
  	--cleanenv \
  	--rocm \
          --env SLURM_JOB_GPUS=\$SLURM_JOB_GPUS \
  	--bind /home:/home \
  	--bind /project:/project \
  	container.sif python3 openmm_input_rocm.py

• Benchmark submission script:

    
  #!/bin/bash
  #SBATCH -c24 --gpus-per-node=mi300a:1  -A def-svassili
  #SBATCH --mem-per-cpu=2000  --time=1:0:0 --partition=debug
  
  module load apptainer
  
  apptainer exec \
  	--cleanenv \
  	--rocm \
          --env SLURM_JOB_GPUS=\$SLURM_JOB_GPUS \
  	--bind /home:/home \
  	--bind /project/6033915:/project/6033915 \
  	/project/6033915/svassili/ROCm-7.2-dev.sif python3 openmm_input_rocm.py