# Gromacs MD run doesn’t recognize GPU

**URL:** <https://community.france-bioinformatique.fr/t/gromacs-md-run-doesn-t-recognize-gpu/6588>\
**Category:** Scientific support\
**Tags:** slurm\
**Created:** [Juillet 4, 2025, 6:28 UTC](https://community.france-bioinformatique.fr/t/gromacs-md-run-doesn-t-recognize-gpu/6588 "2025-07-04T06:28:11Z")\
**Posts on this page:** 4\
**Page:** 1

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**Author:** ![najibveto](https://community.france-bioinformatique.fr/letter_avatar_proxy/v4/letter/n/87869e/32.png) [@najibveto](https://community.france-bioinformatique.fr/u/najibveto)\
**Post date:** [Juillet 4, 2025, 6:28 UTC](https://community.france-bioinformatique.fr/t/gromacs-md-run-doesn-t-recognize-gpu/6588/1 "2025-07-04T06:28:11Z")

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hello,i am trying to run gromacs using the GPU partitation:

```auto
#!/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:

```auto
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.

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<div class="post-metadata">

**Author:** ![dbenaben](https://community.france-bioinformatique.fr/user_avatar/community.france-bioinformatique.fr/dbenaben/32/43_2.png) [@dbenaben](https://community.france-bioinformatique.fr/u/dbenaben)\
**Post date:** [Juillet 4, 2025, 6:59 UTC](https://community.france-bioinformatique.fr/t/gromacs-md-run-doesn-t-recognize-gpu/6588/2 "2025-07-04T06:59:49Z")

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Hello,

I think it’s related to GROMACS usage (not a cluster/node/GPU issue).  
But I have no clue. Maybe you could try posting on the GROMACS forum?  
For example: [GPU Inconsistency User Input/Feature Not Implemented - User discussions - GROMACS forums](https://gromacs.bioexcel.eu/t/gpu-inconsistency-user-input-feature-not-implemented/228)

Best regards

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<div class="post-metadata">

**Author:** ![najibveto](https://community.france-bioinformatique.fr/letter_avatar_proxy/v4/letter/n/87869e/32.png) [@najibveto](https://community.france-bioinformatique.fr/u/najibveto)\
**Post date:** [Juillet 4, 2025, 8:04 UTC](https://community.france-bioinformatique.fr/t/gromacs-md-run-doesn-t-recognize-gpu/6588/3 "2025-07-04T08:04:20Z")

</div>

thank you for your help.

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<div class="post-metadata">

**Author:** ![najibveto](https://community.france-bioinformatique.fr/letter_avatar_proxy/v4/letter/n/87869e/32.png) [@najibveto](https://community.france-bioinformatique.fr/u/najibveto)\
**Post date:** [Juillet 4, 2025, 8:47 UTC](https://community.france-bioinformatique.fr/t/gromacs-md-run-doesn-t-recognize-gpu/6588/4 "2025-07-04T08:47:21Z")

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i think the GROMACS environment or modules were not compiled with GPU support that is why it keep giving this error .