# Problems installing gromacs 2025.2 on AMD 9070XT GPU with HIP **URL:** \ **Category:** User discussions\ **Created:** [May 28, 2025, 10:09am UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165 "2025-05-28T10:09:37Z")\ **Posts on this page:** 20\ **Page:** 1
**Author:** ![arunpeketi](https://avatars.discourse-cdn.com/v4/letter/a/7bcc69/32.png) [@arunpeketi](https://gromacs.bioexcel.eu/u/arunpeketi)\ **Post date:** [May 28, 2025, 10:09am UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/1 "2025-05-28T10:09:37Z")
GROMACS version: 2025.2 GROMACS modification: No I have got my hands on the new AMD graphic card, 9070XT. I have ubuntu 24.04 with ROCm 6.3.4 installed. I wanted to install gromacs on this system and run some simulations. I have downloaded the 2025.2 version and built with flag GPU=HIP and CMAKE set to the clang within the ROCm directory. The build and install were succesful, but after the installation when I type gmx, it says that it is unable to find libredscale.so. I guess this file is required if I am building gromacs with Adaptivecpp+HIP with SYCL. How do I get gromacs working now? My gpu architechture is gfx1201. ---
**Author:** ![pbauer](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/pbauer/32/13_2.png) [@pbauer](https://gromacs.bioexcel.eu/u/pbauer)\ **Post date:** [May 28, 2025, 11:55am UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/2 "2025-05-28T11:55:59Z")
Hello, can you please share you cmake command line, and the exact error you are getting when running? For reference, in order to build for gfx1201 I would configure and build like this (for the HIP backend) cmake .. -DCMAKE\_PREFIX\_PATH=/opt/rocm -DCMAKE\_HIP\_COMPILER=/opt/rocm/bin/amdclang++ -DGMX\_GPU=HIP -DGMX\_HIP\_TARGET\_ARCH=gfx1201 Cheers Paul ---
**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 28, 2025, 12:01pm UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/3 "2025-05-28T12:01:27Z")
Hi, For GROMACS 2025, there are two ways to use modern AMD GPUs: - GMX\_GPU=HIP ([build instructions](https://manual.gromacs.org/2025.2/install-guide/index.html#amd-hip-gpu-acceleration)); in the mainline GROMACS release, only limited number of tasks can be offloaded to the GPU. - GMX\_GPU=SYCL ([build instructions](https://manual.gromacs.org/2025.2/install-guide/index.html#sycl-gpu-acceleration-for-amd-gpus), [Ubuntu-specific step-by-step guide](https://gromacs.bioexcel.eu/t/install-workflow-with-amd-gpu-support-framework-16-ubuntu-24-04-gpu-amd-radeon-rx-7700s/10870)); this version is feature-complete. SYCL/AdaptiveCpp is the [recommended approach](https://manual.gromacs.org/2025.2/install-guide/index.html#gpu-support), but both are supported. Choose whichever suits you best. Please provide more details on how you build GROMACS and the full error text. `libredscale.so` is not something GROMACS itself uses. ---
**Author:** ![arunpeketi](https://avatars.discourse-cdn.com/v4/letter/a/7bcc69/32.png) [@arunpeketi](https://gromacs.bioexcel.eu/u/arunpeketi)\ **Post date:** [May 28, 2025, 1:45pm UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/4 "2025-05-28T13:45:37Z")
Hello @pbauer @al42and. Thank you for quick response. Please find the attached cmake command `cmake .. -DCMAKE_INSTALL_PREFIX=/opt/gromacs-2025.2 -DGMX_GPU=HIP -DCMAKE_HIP_COMPILER=/opt/rocm-6.3.4/llvm/bin/clang -DCMAKE_PREFIX_PATH=/opt/rocm-6.3.4/ -DMGX_SIMD=AVX2_256 -DGMX_USE_RDTSCP=OFF -DCMAKE_BUILD_TYPE=Release -G Ninja` the error that I get when I am running gmx: `gmx: error while loading shared libraries: libredscale.so: cannot open shared object file: No such file or directory` @al42and. I will try to install using adaptivepp/SYCL approach. and get back. ---
**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 28, 2025, 3:41pm UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/5 "2025-05-28T15:41:38Z")
Interesting. What if you run `lddtree $(which gmx)` to see where this libredscale is coming from? Install `lddtree` via `sudo apt install pax-utils` if necessary ---
**Author:** ![arunpeketi](https://avatars.discourse-cdn.com/v4/letter/a/7bcc69/32.png) [@arunpeketi](https://gromacs.bioexcel.eu/u/arunpeketi)\ **Post date:** [May 28, 2025, 4:01pm UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/6 "2025-05-28T16:01:27Z")
```auto /home/askp/scale-test/gromacs/install/bin/gmx (interpreter => /lib64/ld-linux-x86-64.so.2) libgromacs.so.9 => /home/askp/scale-test/gromacs/install/lib/libgromacs.so.9 libredscale.so => None libcufft.so => None libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 libmuparser.so.2 => /home/askp/scale-test/gromacs/install/lib/libmuparser.so.2 libstdc++.so.6 => /lib/x86_64-linux-gnu/libstdc++.so.6 libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 ``` ---
**Author:** ![pbauer](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/pbauer/32/13_2.png) [@pbauer](https://gromacs.bioexcel.eu/u/pbauer)\ **Post date:** [May 28, 2025, 4:20pm UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/7 "2025-05-28T16:20:12Z")
Are you by any chance trying to do similar to the work here ([scale-validation/gromacs at master · spectral-compute/scale-validation · GitHub](https://github.com/spectral-compute/scale-validation/tree/master/gromacs))? The HIP build shouldn’t ever link to libcufft, only vkfft or rocfft (and for consumer cards most likely only vkfft). ---
**Author:** ![arunpeketi](https://avatars.discourse-cdn.com/v4/letter/a/7bcc69/32.png) [@arunpeketi](https://gromacs.bioexcel.eu/u/arunpeketi)\ **Post date:** [May 28, 2025, 4:24pm UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/8 "2025-05-28T16:24:49Z")
I have checked out that once before. But they don’t support my GPU architecture “gfx1201”. This build is independent of what they are doing there. I just happened to clone gromacs into a directory that was previously used for their builds. However, the entire build was free of anything that has to do with scale or anything else. ---
**Author:** ![pbauer](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/pbauer/32/13_2.png) [@pbauer](https://gromacs.bioexcel.eu/u/pbauer)\ **Post date:** [May 28, 2025, 4:27pm UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/9 "2025-05-28T16:27:08Z")
Ok, then you might need to clean the build directory and check that you don’t have any files leftover from the other project. I have build the same config as you today and don’t see any references to those two libraries ---
**Author:** ![arunpeketi](https://avatars.discourse-cdn.com/v4/letter/a/7bcc69/32.png) [@arunpeketi](https://gromacs.bioexcel.eu/u/arunpeketi)\ **Post date:** [May 28, 2025, 4:30pm UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/10 "2025-05-28T16:30:38Z")
Meanwhile, I actually did a clean-build in a separate directory. This time there was no error by gmx pdb2gmx, gmx grompp and everything. However, when I try to do a mdrun with -gpu\_id, the following error is thrown, ```auto :-) GROMACS - gmx mdrun, 2025.2-dev-20250512-0eaa03516a (-: Executable: /opt/gromacs-2025.2/bin/gmx Data prefix: /opt/gromacs-2025.2 Working dir: /home/askp/Downloads/for_ASKP-20250528T160757Z-1-001/for_ASKP Command line: gmx mdrun -gpu_id Error occurred while running dummy kernel sanity check on device #0: , hip error HIP error #98 (hipErrorInvalidDeviceFunction): invalid device function. ------------------------------------------------------- Program: gmx mdrun, version 2025.2-dev-20250512-0eaa03516a Source file: src/gromacs/commandline/cmdlineparser.cpp (line 271) Function: void gmx::CommandLineParser::parse(int*, char**) Error in user input: Invalid command-line options In command-line option -gpu_id Too few (valid) values For more information and tips for troubleshooting, please check the GROMACS website at https://manual.gromacs.org/current/user-guide/run-time-errors.html ``` ---
**Author:** ![pbauer](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/pbauer/32/13_2.png) [@pbauer](https://gromacs.bioexcel.eu/u/pbauer)\ **Post date:** [May 28, 2025, 4:32pm UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/11 "2025-05-28T16:32:16Z")
Did you add the -DGMX\_HIP\_TARGET\_ARCH=gfx1201 option to CMake? By default it doesn’t build for this architecture. Also, you need set a valid value to use -gpu\_id, e.g. -gpu\_id 0 ---
**Author:** ![arunpeketi](https://avatars.discourse-cdn.com/v4/letter/a/7bcc69/32.png) [@arunpeketi](https://gromacs.bioexcel.eu/u/arunpeketi)\ **Post date:** [May 28, 2025, 4:33pm UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/12 "2025-05-28T16:33:25Z")
Okayyyy, will do that and get back here if it has worked. Thanks a lot @pbauer and @al42and ---
**Author:** ![pbauer](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/pbauer/32/13_2.png) [@pbauer](https://gromacs.bioexcel.eu/u/pbauer)\ **Post date:** [May 28, 2025, 4:34pm UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/13 "2025-05-28T16:34:47Z")
If you are willing to use experimental stuff, the 4947-hip-feature-enablement branch is feature complete for HIP support (and maintained by me, working at AMD). It is based on top of the latest release, currently 2025.2. ---
**Author:** ![arunpeketi](https://avatars.discourse-cdn.com/v4/letter/a/7bcc69/32.png) [@arunpeketi](https://gromacs.bioexcel.eu/u/arunpeketi)\ **Post date:** [May 28, 2025, 4:36pm UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/14 "2025-05-28T16:36:22Z")
Sure! I would try that experiment and get back to you! After all, I am a researcher and experiments are always welcome!!! ---
**Author:** ![arunpeketi](https://avatars.discourse-cdn.com/v4/letter/a/7bcc69/32.png) [@arunpeketi](https://gromacs.bioexcel.eu/u/arunpeketi)\ **Post date:** [May 29, 2025, 2:25am UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/15 "2025-05-29T02:25:07Z")
Hello @pbauer and @al42and! I found the culprit. A bad old build’s LD\_path was added to the bashrc file. Hence, the problem. Phewwww!!! Deleted that and gromacs is working like a charm. Thank you all for your patience. ---
**Author:** ![carhumgo](https://avatars.discourse-cdn.com/v4/letter/c/f14d63/32.png) [@carhumgo](https://gromacs.bioexcel.eu/u/carhumgo)\ **Post date:** [July 13, 2025, 3:39pm UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/16 "2025-07-13T15:39:04Z")
(base) carhumgo@carhumgo-MS-7E51:~/Descargas/1R87\_charmm\_gui/1R87\_charmm-gui/charmm-gui-5227367137/gromacs\_1R87$ gmx\_mpi mdrun -v -deffnm step4.1\_equilibration -pin on # Sin banderas -gpu ``` :-) GROMACS - gmx mdrun, 2025.2 (-: ``` Executable: /opt/gromacs-2025.2-rocm-gfx1201/bin/gmx\_mpi Data prefix: /opt/gromacs-2025.2-rocm-gfx1201 Working dir: /home/carhumgo/Descargas/1R87\_charmm\_gui/1R87\_charmm-gui/charmm-gui-5227367137/gromacs\_1R87 Command line: gmx\_mpi mdrun -v -deffnm step4.1\_equilibration -pin on Error occurred while running dummy kernel sanity check on device #0: , hip error HIP error #98 (hipErrorInvalidDeviceFunction): invalid device function. Error occurred while running dummy kernel sanity check on device #1: , hip error HIP error #98 (hipErrorInvalidDeviceFunction): invalid device function. The current CPU can measure timings more accurately than the code in gmx mdrun was configured to use. This might affect your simulation speed as accurate timings are needed for load-balancing. Please consider rebuilding gmx mdrun with the GMX\_USE\_RDTSCP=ON CMake option. Reading file step4.1\_equilibration.tpr, VERSION 2025.2 (single precision) Changing nstlist from 20 to 100, rlist from 1.2 to 1.298 ---
**Author:** ![pbauer](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/pbauer/32/13_2.png) [@pbauer](https://gromacs.bioexcel.eu/u/pbauer)\ **Post date:** [July 14, 2025, 6:56am UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/17 "2025-07-14T06:56:22Z")
Hello, can you let me know how you configured your build? Also, does it say further on if any parts of the simulation have been run on the device? I have seen a similar error before in local testing where the sanity check failed but the simulation was still running fine on the device. /Paul ---
**Author:** ![carhumgo](https://avatars.discourse-cdn.com/v4/letter/c/f14d63/32.png) [@carhumgo](https://gromacs.bioexcel.eu/u/carhumgo)\ **Post date:** [October 13, 2025, 1:41am UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/18 "2025-10-13T01:41:46Z")
Ya estás ejecutando el comando desde el directorio correcto (~/Descargas/test/gromacstest/charmm-gui-6030468310/gromacs), lo que resolvió el error de archivo .tpr. ¡Gran avance! Sin embargo, el resultado confirma de manera contundente que la compilación de GROMACS (2025.3) en tu sistema NO es compatible con tu GPU AMD Radeon (gfx1201). Diagnóstico Final de los Errores Ambos errores se deben a la misma causa raíz: un fallo en la compilación del código que corre en el GPU. ```auto HIP error #98 (invalid device function): Este error significa que el código binario (kernel) compilado para el GPU no puede ser ejecutado por tu tarjeta gfx1201. Fatal error (Cannot run short-ranged nonbonded interactions on a GPU): GROMACS intentó correr la tarea de no-enlace (-nb gpu), pero como la prueba de sanidad del kernel (#98) falló, el software concluye que no hay una GPU compatible y detiene la simulación. ``` ---
**Author:** ![pbauer](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/pbauer/32/13_2.png) [@pbauer](https://gromacs.bioexcel.eu/u/pbauer)\ **Post date:** [October 13, 2025, 9:57am UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/19 "2025-10-13T09:57:20Z")
Hello, I hope I understand your message correctly that GROMACS doesn’t run for you on the gfx1201 architecture. Did you use the -DGMX\_HIP\_TARGET\_ARCH=gfx1201 flag I mentioned above to configure your build with CMake? What CMake command line did you use? ---
**Author:** ![Liuneng](https://avatars.discourse-cdn.com/v4/letter/l/3da27b/32.png) [@Liuneng](https://gromacs.bioexcel.eu/u/Liuneng)\ **Post date:** [October 20, 2025, 2:39pm UTC](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165/20 "2025-10-20T14:39:02Z")
Hello, I have a 9070xt graphics card just like yours, and my CPU is an AMD 9700x. I would like to ask you about the speed of your 9070xt when running Gromacs. When I run it, for a system with 70,0000 atoms, the maximum speed is only 18 ns/day, and the power of my graphics card peaks at 240W. Later, I did a benchmark test, and under the same system, my speed is only one-third of that of a 3090 graphics card. I wonder if this is normal? If not, I hope we can communicate and correct it. Thank you and looking forward to your reply. [Next page](https://gromacs.bioexcel.eu/t/problems-installing-gromacs-2025-2-on-amd-9070xt-gpu-with-hip/12165.md?page=2)