La version 2025 est installée sur Kairos ( uniquement sur partition GPU-ARM) avec NVHPC 25.3
GPU-ARM
#!/bin/bash -e
#SBATCH -J gromacs-run
#SBATCH -p shared-gpu
#SBATCH -N 1
#SBATCH -n 2
#SBATCH --ntasks-per-node=2
#SBATCH --cpus-per-task=16
#SBATCH --gres=gpu:2
#SBATCH -t 00:10:00
numnodes=1
ntasks=2
ppn=2
omp=2
SLOTS=2
export OMP_NUM_THREADS=${omp}
export OMP_PROC_BIND=close
module purge
module load gromacs/2025.3-nvhpc25.3
source /softs/arm/spack/gromacs/2025.3/nvhpc-25.3-ggtgzk2amteusrbrrkzya5d3egz3rhsa/bin/GMXRC
export CUDA_VISIBLE_DEVIES=0,1
export GMX_ENABLE_DIRECT_GPU_COMM=1 # Specify GPU direct communication should be used
export GMX_GPU_PME_DECOMPOSITION=1 # Specify GPU PME decomposition should be used
mpirun -np ${SLURM_NTASKS} --map-by slot:PE=${omp} --bind-to core gmx_mpi mdrun -s topol.tpr -v -noconfout -dlb no -nsteps 50000 -resetstep 40000 -pin on -ntomp $OMP_NUM_THREADS -pme gpu -npme ${numnodes} -bonded gpu -update gpu -nstlist 300
CPU-x86
Pas disponible