ID=52, GROMACS.ROCm

• Module/Version: container/2026.0
• Toolchain/Version: SYCL (Adaptive CPP)/rocm-7.2.0
• CPU instruction set: avx512
• Example job submission script:

  #!/bin/bash
  #SBATCH --gpus=mi300a:1 
  #SBATCH --mem-per-cpu=4000 
  #SBATCH --time=1:0:0 
  #SBATCH --ntasks=1
  #SBATCH --cpus-per-task=24
  
  module load apptainer/1.3.5
  
  apptainer run --rocm gromacs_amd.sif gmx mdrun \
    -ntmpi 1 \
    -ntomp 24 \
    -nb gpu \
    -pme gpu \
    -update gpu \
    -bonded gpu \
    -nstlist 300 \
    -noconfout \
    -s topol.tpr \

• Benchmark submission script:

    
  #!/bin/bash
  #SBATCH --gpus=mi300a:1 
  #SBATCH --mem-per-cpu=4000 
  #SBATCH --time=1:0:0 
  #SBATCH --ntasks=4 
  #SBATCH --cpus-per-task=24
  
  module load apptainer/1.3.5
  
  apptainer run --rocm gromacs_amd.sif gmx mdrun \
    -ntmpi 1 \
    -ntomp 24 \
    -nb gpu \
    -pme gpu \
    -update gpu \
    -bonded gpu \
    -nstlist 300 \
    -noconfout \
    -s topol.tpr \