# Using GROMACS on the DGX B200 **URL:** \ **Category:** User discussions\ **Created:** [February 4, 2025, 12:20pm UTC](https://gromacs.bioexcel.eu/t/using-gromacs-on-the-dgx-b200/11454 "2025-02-04T12:20:38Z")\ **Posts on this page:** 14\ **Page:** 1
**Author:** ![rainbow](https://avatars.discourse-cdn.com/v4/letter/r/7993a0/32.png) [@rainbow](https://gromacs.bioexcel.eu/u/rainbow)\ **Post date:** [February 4, 2025, 12:20pm UTC](https://gromacs.bioexcel.eu/t/using-gromacs-on-the-dgx-b200/11454/1 "2025-02-04T12:20:38Z")
GROMACS version: 2024.5 GROMACS modification: No Dear Gromacs users, Is GROMACS currently unavailable on the DGX B200 with CUDA 12.8 (Ubuntu 24.04)? I am encountering the following error: 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. WARNING: An error occurred while sanity checking device #1. An unhandled error from a previous CUDA operation was detected. CUDA error #209 (cudaErrorNoKernelImageForDevice): no kernel image is available for execution on the device. WARNING: An error occurred while sanity checking device #2. An unhandled error from a previous CUDA operation was detected. CUDA error #209 (cudaErrorNoKernelImageForDevice): no kernel image is available for execution on the device. WARNING: An error occurred while sanity checking device #3. An unhandled error from a previous CUDA operation was detected. CUDA error #209 (cudaErrorNoKernelImageForDevice): no kernel image is available for execution on the device. WARNING: An error occurred while sanity checking device #4. An unhandled error from a previous CUDA operation was detected. CUDA error #209 (cudaErrorNoKernelImageForDevice): no kernel image is available for execution on the device. WARNING: An error occurred while sanity checking device #5. An unhandled error from a previous CUDA operation was detected. CUDA error #209 (cudaErrorNoKernelImageForDevice): no kernel image is available for execution on the device. WARNING: An error occurred while sanity checking device #6. An unhandled error from a previous CUDA operation was detected. CUDA error #209 (cudaErrorNoKernelImageForDevice): no kernel image is available for execution on the device. WARNING: An error occurred while sanity checking device #7. An unhandled error from a previous CUDA operation was detected. CUDA error #209 (cudaErrorNoKernelImageForDevice): no kernel image is available for execution on the device. I’d be grateful for any feedback or suggestions. Thank you in advance. ---
**Author:** ![al42and](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/al42and/32/1393_2.png) [@al42and](https://gromacs.bioexcel.eu/u/al42and)\ **Post date:** [February 5, 2025, 7:22am UTC](https://gromacs.bioexcel.eu/t/using-gromacs-on-the-dgx-b200/11454/2 "2025-02-05T07:22:21Z")
Hi! GROMACS 2024 _should_ be compatible with newer hardware but was not tested on NVIDIA B200. Could you share the output of `gmx -version` and `nvidia-smi`? Also, keep in mind that this Friday, we’re planning to make the GROMACS 2025.0 release, which was tested on Blackwell devices and has some nice performance tweaks for this hardware. You can try [the 2025 release candidate](https://manual.gromacs.org/2025-rc/download.html) in the mean time; feedback would be appreciated :) ---
**Author:** ![rainbow](https://avatars.discourse-cdn.com/v4/letter/r/7993a0/32.png) [@rainbow](https://gromacs.bioexcel.eu/u/rainbow)\ **Post date:** [February 5, 2025, 8:59am UTC](https://gromacs.bioexcel.eu/t/using-gromacs-on-the-dgx-b200/11454/3 "2025-02-05T08:59:07Z")
Thanks for your reply. GROMACS version: 2024.5 CUDA version: 12.8 Ubuntu 24.04 ```auto +-----------------------------------------------------------------------------------------+ | NVIDIA-SMI 570.36 Driver Version: 570.36 CUDA Version: 12.8 | |-----------------------------------------+------------------------+----------------------+ | GPU Name Persistence-M | Bus-Id Disp.A | Volatile Uncorr. ECC | | Fan Temp Perf Pwr:Usage/Cap | Memory-Usage | GPU-Util Compute M. | | | | MIG M. | |=========================================+========================+======================| | 0 NVIDIA B200 On | 00000000:1B:00.0 Off | 0 | | N/A 32C P0 192W / 1000W | 4MiB / 183359MiB | 0% Default | | | | Disabled | +-----------------------------------------+------------------------+----------------------+ | 1 NVIDIA B200 On | 00000000:43:00.0 Off | 0 | | N/A 33C P0 193W / 1000W | 4MiB / 183359MiB | 0% Default | | | | Disabled | +-----------------------------------------+------------------------+----------------------+ | 2 NVIDIA B200 On | 00000000:52:00.0 Off | 0 | | N/A 39C P0 200W / 1000W | 4MiB / 183359MiB | 0% Default | | | | Disabled | +-----------------------------------------+------------------------+----------------------+ | 3 NVIDIA B200 On | 00000000:61:00.0 Off | 0 | | N/A 38C P0 196W / 1000W | 4MiB / 183359MiB | 0% Default | | | | Disabled | +-----------------------------------------+------------------------+----------------------+ | 4 NVIDIA B200 On | 00000000:9D:00.0 Off | 0 | | N/A 33C P0 200W / 1000W | 4MiB / 183359MiB | 0% Default | | | | Disabled | +-----------------------------------------+------------------------+----------------------+ | 5 NVIDIA B200 On | 00000000:C3:00.0 Off | 0 | | N/A 33C P0 211W / 1000W | 4MiB / 183359MiB | 0% Default | | | | Disabled | +-----------------------------------------+------------------------+----------------------+ | 6 NVIDIA B200 On | 00000000:D1:00.0 Off | 0 | | N/A 38C P0 235W / 1000W | 4MiB / 183359MiB | 0% Default | | | | Disabled | +-----------------------------------------+------------------------+----------------------+ | 7 NVIDIA B200 On | 00000000:DF:00.0 Off | 0 | | N/A 40C P0 249W / 1000W | 4MiB / 183359MiB | 0% Default | | | | Disabled | +-----------------------------------------+------------------------+----------------------+ +-----------------------------------------------------------------------------------------+ | Processes: | | GPU GI CI PID Type Process name GPU Memory | | ID ID Usage | |=========================================================================================| | No running processes found | +-----------------------------------------------------------------------------------------+ ``` ---
**Author:** ![al42and](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/al42and/32/1393_2.png) [@al42and](https://gromacs.bioexcel.eu/u/al42and)\ **Post date:** [February 5, 2025, 9:09am UTC](https://gromacs.bioexcel.eu/t/using-gromacs-on-the-dgx-b200/11454/4 "2025-02-05T09:09:07Z")
And `gmx -version`? ---
**Author:** ![rainbow](https://avatars.discourse-cdn.com/v4/letter/r/7993a0/32.png) [@rainbow](https://gromacs.bioexcel.eu/u/rainbow)\ **Post date:** [February 5, 2025, 10:29am UTC](https://gromacs.bioexcel.eu/t/using-gromacs-on-the-dgx-b200/11454/5 "2025-02-05T10:29:55Z")
``` :-) GROMACS - gmx, 2024.5 (-: ``` Executable: /home/chip/local/gromacs\_2024.5/bin/gmx Data prefix: /home/chip/local/gromacs\_2024.5 Working dir: /home/chip Command line: gmx --version GROMACS version: 2024.5 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 SIMD instructions: AVX2\_256 CPU FFT library: fftw-3.3.10-sse2-avx-avx2-avx2\_128-avx512 GPU FFT library: cuFFT Multi-GPU FFT: none RDTSCP usage: enabled TNG support: enabled Hwloc support: hwloc-2.11.1 Tracing support: disabled C compiler: /usr/bin/gcc GNU 13.3.0 C compiler flags: -fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -O3 -DNDEBUG C++ compiler: /usr/bin/g++ GNU 13.3.0 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-12.8/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2025 NVIDIA Corporation;Built on Wed\_Jan\_15\_19:20:09\_PST\_2025;Cuda compilation tools, release 12.8, V12.8.61;Build cuda\_12.8.r12.8/compiler.35404655\_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;-Xcompiler;-fopenmp;-fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -O3 -DNDEBUG CUDA driver: 12.80 CUDA runtime: 12.80 ---
**Author:** ![al42and](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/al42and/32/1393_2.png) [@al42and](https://gromacs.bioexcel.eu/u/al42and)\ **Post date:** [February 5, 2025, 10:57am UTC](https://gromacs.bioexcel.eu/t/using-gromacs-on-the-dgx-b200/11454/6 "2025-02-05T10:57:23Z")
Ok, thanks. Our “forward-compatibility” setting is broken, as it turned out. Long time without new hardware :) You should be able to work around it by adding `-DGMX_CUDA_TARGET_SM='100;120'` to your `cmake` invocation and rebuilding GROMACS. ---
**Author:** ![rainbow](https://avatars.discourse-cdn.com/v4/letter/r/7993a0/32.png) [@rainbow](https://gromacs.bioexcel.eu/u/rainbow)\ **Post date:** [February 5, 2025, 11:34am UTC](https://gromacs.bioexcel.eu/t/using-gromacs-on-the-dgx-b200/11454/7 "2025-02-05T11:34:10Z")
It’s working! Thanks for your help in solving the problem :) ---
**Author:** ![obZehn](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/obzehn/32/2629_2.png) [@obZehn](https://gromacs.bioexcel.eu/u/obZehn)\ **Post date:** [May 6, 2025, 4:09pm UTC](https://gromacs.bioexcel.eu/t/using-gromacs-on-the-dgx-b200/11454/8 "2025-05-06T16:09:31Z")
> [@rainbow](#): > > 24.04 Hi! :) Building on this, I have a 5090 which should also be a Blackwell, and I got the same error as the original post, so I arrived here. I used the suggested flags but in the make I get this error ```auto CMake Error at libgromacs_generated_nbnxm_cuda_kernel_pruneonly.cu.o.Release.cmake:280 ``` both with CUDA12.8 and 12.9. Any idea what it might be? Because I would probably need to install both GROMACS version 23.0 and 24.5. On a side note, I installed GROMACS 25.1 and it worked out of the box, no additional flags! ---
**Author:** ![al42and](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/al42and/32/1393_2.png) [@al42and](https://gromacs.bioexcel.eu/u/al42and)\ **Post date:** [May 6, 2025, 9:31pm UTC](https://gromacs.bioexcel.eu/t/using-gromacs-on-the-dgx-b200/11454/9 "2025-05-06T21:31:28Z")
Hi! Yes, RTX 5090 is also Blackwell, but it’s CC 12.0, while B200 is CC 10.0. See [CUDA GPU Compute Capability | NVIDIA Developer](https://developer.nvidia.com/cuda-gpus). Currently, CC 12.0 is not supported by GROMACS 2024-series. The patch is trivial ([`src/gromacs/gpu_utils/cuda_arch_utils.cuh` part of MR !4933](https://gitlab.com/gromacs/gromacs/-/merge_requests/4933/diffs)); it will be in GROMACS 2024.6 (just like the fix for the issues above), which we plan to release eventually. For now, on RTX 50xx, please use GROMACS 2025-series. Applying the patch above is at your own risk :) ---
**Author:** ![ru\_shi](https://avatars.discourse-cdn.com/v4/letter/r/c67d28/32.png) [@ru\_shi](https://gromacs.bioexcel.eu/u/ru_shi)\ **Post date:** [August 7, 2025, 2:54pm UTC](https://gromacs.bioexcel.eu/t/using-gromacs-on-the-dgx-b200/11454/10 "2025-08-07T14:54:31Z")
Hi I’m getting the following error when running Gromacs. 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. The GPU architecture is RTX 5060. ---
**Author:** ![al42and](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/al42and/32/1393_2.png) [@al42and](https://gromacs.bioexcel.eu/u/al42and)\ **Post date:** [August 9, 2025, 11:59am UTC](https://gromacs.bioexcel.eu/t/using-gromacs-on-the-dgx-b200/11454/11 "2025-08-09T11:59:06Z")
What GROMACS version are you using and how are you building it? ---
**Author:** ![ru\_shi](https://avatars.discourse-cdn.com/v4/letter/r/c67d28/32.png) [@ru\_shi](https://gromacs.bioexcel.eu/u/ru_shi)\ **Post date:** [August 11, 2025, 2:55pm UTC](https://gromacs.bioexcel.eu/t/using-gromacs-on-the-dgx-b200/11454/12 "2025-08-11T14:55:55Z")
It’s 2024 and I’m following the [Installation guide - GROMACS 2024 documentation](https://manual.gromacs.org/documentation/2024.0/install-guide/index.html) and add `-DGMX_GPU=CUDA in cmake.` ---
**Author:** ![al42and](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/al42and/32/1393_2.png) [@al42and](https://gromacs.bioexcel.eu/u/al42and)\ **Post date:** [August 11, 2025, 7:59pm UTC](https://gromacs.bioexcel.eu/t/using-gromacs-on-the-dgx-b200/11454/13 "2025-08-11T19:59:02Z")
Hi, > [@ru\_shi](#): > > It’s 2024 and I’m following the [Installation guide - GROMACS 2024 documentation](https://manual.gromacs.org/documentation/2024.0/install-guide/index.html) and add `-DGMX_GPU=CUDA in cmake.` As noted above, _CC 12.0 is not supported by GROMACS 2024-series._ Please use GROMACS 2025 series or wait for GROMACS 2024.6 release. ---
**Author:** ![ru\_shi](https://avatars.discourse-cdn.com/v4/letter/r/c67d28/32.png) [@ru\_shi](https://gromacs.bioexcel.eu/u/ru_shi)\ **Post date:** [August 11, 2025, 8:18pm UTC](https://gromacs.bioexcel.eu/t/using-gromacs-on-the-dgx-b200/11454/14 "2025-08-11T20:18:08Z")
Okay, thanks :)