GROMACS 2024.2 cannot use RTX 5050 Laptop GPU under WSL

User discussions
1

Hi,

System:

  • GROMACS 2024.2

  • CUDA toolkit 12.8

  • NVIDIA driver 581.66

  • GPU: NVIDIA GeForce RTX 5050 Laptop GPU

  • WSL Ubuntu 24.04

  • GCC 12.4

I compiled GROMACS with:

CC=/usr/bin/gcc-12 CXX=/usr/bin/g+±12 cmake ..
-DGMX_BUILD_OWN_FFTW=ON
-DGMX_MPI=ON
-DGMX_GPU=CUDA
-DGMX_CUDA_TARGET_SM=89
-DCMAKE_CUDA_HOST_COMPILER=/usr/bin/g+±12
-DCMAKE_CUDA_FLAGS=“–allow-unsupported-compiler --generate-code arch=compute_89,code=compute_89”
-DCMAKE_INSTALL_PREFIX=/usr/local/gromacs

Compilation succeeds, and gmx_mpi --version reports CUDA support.

However, running:

gmx_mpi mdrun -s production.tpr -deffnm production -nb gpu

fails with:

WARNING: An error occurred while sanity checking device #0.
CUDA error #209 (cudaErrorNoKernelImageForDevice): no kernel image is available for execution on the device.

Then GROMACS aborts with:
“Cannot run short-ranged nonbonded interactions on a GPU because no GPU is detected.”

I also attempted:
-DGMX_CUDA_TARGET_SM=120

with CUDA 12.8, but compilation fails during ptxas with:
“Value of threads per SM … is out of range”

Is RTX 5050 / Blackwell support expected in a newer GROMACS release, or is there a recommended workaround?

2

Hi,

That’s expected when compiling for sm_89 – that’s only for RTX40xx-series cards, and you have RTX50xx.

GROMACS supports consumer Blackwell GPUs since 2024.6 and in all 2025.x and 2026.x releases.

Unless you really must use an older GROMACS version, the latest 2025.4 or 2026.1 release is better since they are still supported and have all the bug fixes.