GPU is not detected

User discussions
1

GROMACS version: 2025.1
GROMACS modification: Yes/No
Hello, I am trying to run GROMACS and I getting the following error:
Fatal error:
Cannot run short-ranged nonbonded interactions on a GPU because no GPU is
detected.

Nevertheless, when I run “gmx --version” I get this:
GROMACS version: 2025.1
Precision: mixed
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 128)
GPU support: CUDA
NBNxM GPU setup: super-cluster 2x2x2 / cluster 8 (cluster-pair splitting on)
SIMD instructions: AVX2_256
CPU FFT library: fftw-3.3.10-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/cc GNU 11.4.0
C compiler flags: -fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -O3 -DNDEBUG
C++ compiler: /usr/bin/c++ GNU 11.4.0
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: Internal
LAPACK library: Internal
CUDA compiler: /usr/local/cuda-12/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2025 NVIDIA Corporation;Built on Fri_Feb_21_20:23:50_PST_2025;Cuda compilation tools, release 12.8, V12.8.93;Build cuda_12.8.r12.8/compiler.35583870_0
CUDA compiler flags: -O3 -DNDEBUG
CUDA driver: 12.80
CUDA runtime: 12.80

I installed the software with the following options:
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=CUDA -DCMAKE_PREFIX_PATH=/usr/local/cuda-12

The error message appears when I run the command mdrun with the -nb gpu option. If I don’t use this option no error message appears, but the CPU is used instead of the GPU.

2

I have same problem, but with amd gpu. Can u show output of mdrun with -nb gpu? Or check my issue (GROMACS cant detect GPU (AMD)) and compare full description of error.
May be problem with new gromacs version.

3

Hi! The output is exactly the same. As you say, it seems that the new gromacs version is the problem

4

ive reinstalled all the bound programs and drivers (full new rocm, adaptivecpp, hip, llvm), but the result is still the same.

5

I think ive found a solution, at least for my case. Try to use GMX_CUDA_TARGET_SM (whith ur sm version) flag in cmake.

For more info check my issue or contact with me.

6

Thanks! I ended up installing the 2024.4 version and it worked, but your solution may be useful for the newest version.