RTX 5090 (sm_120) PTX JIT compilation failure with CUDA 13.0 + Gromacs 2025.3

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GROMACS version:2025.3
GROMACS modification: No
Hi, I’m unable to use RTX 5090 with Gromacs despite having the latest versions.

GPU: RTX 5090 (compute capability 12.0) CPU: Intel Ultra 9 285K

OS: WSL2 Ubuntu 22.04 - Driver: 581.57 (CUDA 13.0)

Gromacs: 2025.3 - CUDA Toolkit: 13.0.88

Compilation flags: -DGMX_CUDA_TARGET_SM=“80;89;90” DGMX_CUDA_TARGET_COMPUTE=“90”

Error: GPU kernel (k_pruneonly) failed to launch: CUDA error #218 (cudaErrorInvalidPtx): a PTX JIT compilation failed.

Has anyone successfully used RTX 5090 with Gromacs? Any workarounds or timeline for official support?

Many thanks.

Solved

cmake .. -DGMX_BUILD_OWN_FFTW=ON \ -DGMX_GPU=CUDA \ -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-13.0 \ -DGMX_CUDA_TARGET_SM=“120” \ -DGMX_MPI=OFF \ -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs

NOTE: 10 % of the run time was spent in pair search,
you might want to increase nstlist (this has no effect on accuracy)

           Core t (s)   Wall t (s)        (%)
   Time:       62.932        3.934     1599.5
             (ns/day)    (hour/ns)

Performance: 439.239 0.055

GROMACS reminds you: “England’s dancing days are done” (P. J. Harvey)