# Cannot run short-ranged nonbonded interactions on a GPU because no GPU is detected 2 **URL:** \ **Category:** User discussions\ **Created:** [October 7, 2024, 12:22pm UTC](https://gromacs.bioexcel.eu/t/cannot-run-short-ranged-nonbonded-interactions-on-a-gpu-because-no-gpu-is-detected-2/10296 "2024-10-07T12:22:21Z")\ **Posts on this page:** 2\ **Page:** 1
**Author:** ![Asharma741](https://avatars.discourse-cdn.com/v4/letter/a/53a042/32.png) [@Asharma741](https://gromacs.bioexcel.eu/u/Asharma741)\ **Post date:** [October 7, 2024, 12:22pm UTC](https://gromacs.bioexcel.eu/t/cannot-run-short-ranged-nonbonded-interactions-on-a-gpu-because-no-gpu-is-detected-2/10296/1 "2024-10-07T12:22:21Z")
GROMACS version: 2023 GROMACS modification: No Here post your question : Not be able to run gromacs on GPU I ran the following command: gmx mdrun -deffnm NPT -nb gpu and got :-) GROMACS - gmx mdrun, 2023 (-: Executable: /usr/local/gromacs/bin/gmx Data prefix: /usr/local/gromacs Working dir: /home/sharmaji/gromacs trial Command line: gmx mdrun -deffnm NPT -nb gpu Back Off! I just backed up NPT.log to ./#NPT.log.8# Reading file NPT.tpr, VERSION 2023 (single precision) Changing nstlist from 20 to 100, rlist from 1.22 to 1.337 Update groups can not be used for this system because atoms that are (in)directly constrained together are interdispersed with other atoms * * * Program: gmx mdrun, version 2023 Source file: src/gromacs/taskassignment/findallgputasks.cpp (line 85) Fatal error: Cannot run short-ranged nonbonded interactions on a GPU because no GPU is detected. For more information and tips for troubleshooting, please check the GROMACS website at [Common Errors — GROMACS webpage https://www.gromacs.org documentation](http://www.gromacs.org/Documentation/Errors) when I Ran gmx --version I got Executable: /usr/local/gromacs/bin/gmx Data prefix: /usr/local/gromacs Working dir: /home/sharmaji/gromacs trial Command line: gmx --version GROMACS version: 2023 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 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 -fopenmp -O3 -DNDEBUG BLAS library: External - detected on the system LAPACK library: External - detected on the system CUDA compiler: /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2024 NVIDIA Corporation;Built on Thu\_Sep\_12\_02:18:05\_PDT\_2024;Cuda compilation tools, release 12.6, V12.6.77;Build cuda\_12.6.r12.6/compiler.34841621\_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 -fopenmp -O3 -DNDEBUG CUDA driver: 12.60 CUDA runtime: 12.60 ---
**Author:** ![Erik](https://avatars.discourse-cdn.com/v4/letter/e/b5ac83/32.png) [@Erik](https://gromacs.bioexcel.eu/u/Erik)\ **Post date:** [October 8, 2024, 3:23pm UTC](https://gromacs.bioexcel.eu/t/cannot-run-short-ranged-nonbonded-interactions-on-a-gpu-because-no-gpu-is-detected-2/10296/2 "2024-10-08T15:23:02Z")
I can’t find anything obviously wrong with your GROMACS information. But for some reason it cannot find a GPU to do calculation on. There are multiple possible reasons for this: - Does your computer have a GPU? - Your CUDA driver/runtime used to compile GROMACS may not match the driver/runtime running on your computer - If you’re on an HPC system, is your resource allocation configured correctly to give you access to a GPU? - Is your GPU set to exclusive process and there already something running on it? Most of these can be checked by running `nvidia-smi`