GROMACS version: 2023.4
GROMACS modification: No
Dear GROMACS community,
I am encountering an issue when trying to run GROMACS 2023.4 on an RTX 5080. The installation, including make check, completed successfully. However, when I attempt to run a simulation using the GPU, GROMACS reports that it does not detect any capable GPU.
Interestingly, I was able to compile and run GROMACS 2021.7, 2024.6, and 2025.3 successfully on the same machine, so the problem seems to be specific to version 2023.4. I am aware that some older GROMACS versions have issues with newer GPU models, but I might have missed a workaround for this case.
Unfortunately, I need this specific version because I want to prolong some of my simulations that were previously running on a cluster that is currently down for the next six days.
All the best and many thanks already in advance,
Marius
Some additional information:
How I compiled GROMACS
#!/bin/bash
export CUDA_HOME=/usr/local/cuda-12.9
export PATH=$CUDA_HOME/bin:$PATH
export LD_LIBRARY_PATH=$CUDA_HOME/lib64:$LD_LIBRARY_PATH
cd gromacs-2023.4
mkdir build
cd build
cmake .. -DGMX_BUILD_OWN_FFTW=ON \
-DREGRESSIONTEST_DOWNLOAD=ON \
-DGMX_GPU=CUDA \
-DCMAKE_INSTALL_PREFIX=/opt/gromacs_2023.4 \
-DCMAKE_CXX_COMPILER=/usr/bin/g++-11 \
-DCMAKE_C_COMPILER=/usr/bin/gcc-11 \
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-12.9 \
-DCMAKE_CUDA_COMPILER=/usr/local/cuda-12.9/bin/nvcc \
-DCMAKE_DISABLE_FIND_PACKAGE_MPI=on
make -j24
make check -j24
Output of gmx mdrun
WARNING: An error occurred while sanity checking device #0. An unhandled error from a previous CUDA operation was detected. CUDA error #209 (cudaErrorNoKernelImageForDevice): no kernel image is available for execution on the device.
[...]
Inconsistency in user input:
Update task on the GPU was required,
but the following condition(s) were not satisfied:
Compatible GPUs must have been found.
For more information and tips for troubleshooting, please check the GROMACS
website at https://manual.gromacs.org/current/user-guide/run-time-errors.html
Output of gmx --version
GROMACS version: 2023.4
Precision: mixed
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 128)
GPU support: CUDA
NB cluster size: 8
SIMD instructions: AVX2_256
CPU FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128
GPU FFT library: cuFFT
Multi-GPU FFT: none
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
C compiler: /usr/bin/gcc-11 GNU 11.5.0
C compiler flags: -fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -O3 -DNDEBUG
C++ compiler: /usr/bin/g++-11 GNU 11.5.0
C++ compiler flags: -fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -Wno-cast-function-type-strict SHELL:-fopenmp -O3 -DNDEBUG
BLAS library: External - detected on the system
LAPACK library: External - detected on the system
CUDA compiler: /usr/local/cuda-12.9/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2025 NVIDIA Corporation;Built on Tue_May_27_02:21:03_PDT_2025;Cuda compilation tools, release 12.9, V12.9.86;Build cuda_12.9.r12.9/compiler.36037853_0
CUDA compiler flags:-std=c++17;--generate-code=arch=compute_50,code=sm_50;--generate-code=arch=compute_52,code=sm_52;--generate-code=arch=compute_60,code=sm_60;--generate-code=arch=compute_61,code=sm_61;--generate-code=arch=compute_70,code=sm_70;--generate-code=arch=compute_75,code=sm_75;--generate-code=arch=compute_80,code=sm_80;--generate-code=arch=compute_86,code=sm_86;--generate-code=arch=compute_89,code=sm_89;--generate-code=arch=compute_90,code=sm_90;-Wno-deprecated-gpu-targets;--generate-code=arch=compute_53,code=sm_53;--generate-code=arch=compute_80,code=sm_80;-use_fast_math;-Xptxas;-warn-double-usage;-Xptxas;-Werror;-D_FORCE_INLINES;-fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -Wno-cast-function-type-strict SHELL:-fopenmp -O3 -DNDEBUG
CUDA driver: 13.0
CUDA runtime: 12.90