hello,i am trying to run gromacs using the GPU partitation:
#!/bin/bash
# em.sh - Energy Minimization using GPU
#SBATCH --job-name=em_gpu
#SBATCH --output=em_gpu_%j.out
#SBATCH --error=em_gpu_%j.err
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=16
#SBATCH --mem=64G
#SBATCH --time=2:00:00
#SBATCH --partition=gpu
#SBATCH --gres=gpu:l40s:1
module load cuda-toolkit/12.9.1
module load cudnn/8.8.0.121
source /shared/software/miniconda/bin/activate gromacs-2020.2
export OMP_NUM_THREADS=16
nvidia-smi
gmx grompp -f em.mdp -c solv_ions.gro -p topol.top -o em.tpr -maxwarn 2
gmx mdrun -v -deffnm em -ntomp 16 -nb gpu -pme gpu -pin on
however, i got the following error:
Function: bool gmx::decideWhetherToUseGpusForPme(bool, gmx::TaskTarget, const std::vector<int>&, const gmx_hw_info_t&, const t_inputrec&, const gmx_mtop_t&, int, int, bool)
MPI rank: 0 (out of 5)
Feature not implemented:
Cannot compute PME interactions on a GPU, because PME GPU does not support not
a dynamical integrator.
how is it possiblemto solve it?
thank you for your help.