# \#installation-error **URL:** https://gromacs.bioexcel.eu/tag/installation-error/41.md [Latest](https://gromacs.bioexcel.eu/latest.md) · [Categories](https://gromacs.bioexcel.eu/categories.md) · [Tags](https://gromacs.bioexcel.eu/tags.md) --- ## [Gromacs 2025.4 + Plumed 2.10 Installation issue](https://gromacs.bioexcel.eu/t/gromacs-2025-4-plumed-2-10-installation-issue/13560)
**Author:** [@mandarkulkarni](https://gromacs.bioexcel.eu/u/mandarkulkarni)\ **Replies:** 0\ **Last updated:** [June 26, 2026, 9:12am UTC](https://gromacs.bioexcel.eu/t/gromacs-2025-4-plumed-2-10-installation-issue/13560 "2026-06-26T09:12:52Z")
GROMACS version: 2025.4 GROMACS modification: Yes Here post your question Hi, I am trying to install Gromacs 2025.4 + PLUMED 2.10 on server with H100 GPUS. nvcc version: 12.3 cmake version: 4.3.4 nvidia driver: 59… --- ## [Make not working during gromacs installation](https://gromacs.bioexcel.eu/t/make-not-working-during-gromacs-installation/9452)
**Author:** [@intomybioverse](https://gromacs.bioexcel.eu/u/intomybioverse)\ **Replies:** 3\ **Last updated:** [May 7, 2026, 8:04am UTC](https://gromacs.bioexcel.eu/t/make-not-working-during-gromacs-installation/9452 "2026-05-07T08:04:27Z")
Hello everyone! I am trying to install GROMACS, a version compatible with Ubuntu 20.04. with both the latest version and GROMACS 2021.5, I am getting the same error as mentioned below. Please help out! I have followin… --- ## [Problem installing gmxapi on Ubuntu](https://gromacs.bioexcel.eu/t/problem-installing-gmxapi-on-ubuntu/13289)
**Author:** [@pippo1980](https://gromacs.bioexcel.eu/u/pippo1980)\ **Replies:** 5\ **Last updated:** [March 13, 2026, 1:04am UTC](https://gromacs.bioexcel.eu/t/problem-installing-gmxapi-on-ubuntu/13289 "2026-03-13T01:04:17Z")
GROMACS version: GROMACS - gmx, 2023.3-Ubuntu\_2023.3\_1ubuntu3 GROMACS modification: No Hi Dears, hope this finds you well, apologize for yet another installation question. My set up : Ubuntu 24.04.04 LTS I got GROMA… --- ## [Installation error, missing libcufft.so.10](https://gromacs.bioexcel.eu/t/installation-error-missing-libcufft-so-10/8044)
**Author:** [@Poccia](https://gromacs.bioexcel.eu/u/Poccia)\ **Replies:** 2\ **Last updated:** [December 29, 2025, 9:55am UTC](https://gromacs.bioexcel.eu/t/installation-error-missing-libcufft-so-10/8044 "2025-12-29T09:55:26Z")
GROMACS version: 2023.1 GROMACS modification: No I am trying to install Gromacs 2023.1 with CUDA 12.3. After make check, however, I am getting the following error in 10 tests: “error while loading shared libraries: li… --- ## [Error compiling gromacs-2018.8](https://gromacs.bioexcel.eu/t/error-compiling-gromacs-2018-8/5195)
**Author:** [@sgaray](https://gromacs.bioexcel.eu/u/sgaray)\ **Replies:** 5\ **Last updated:** [December 4, 2025, 7:00pm UTC](https://gromacs.bioexcel.eu/t/error-compiling-gromacs-2018-8/5195 "2025-12-04T19:00:15Z")
GROMACS version: 2018.8 GROMACS modification: No Hi Gromacs users, I have been trying to compile gromacs-2018.8, but without success. However I have been able to install 2021.2, 2021.3 and 2021.5. The error occurs duri… --- ## [GROMACS 2025.3 + Plumed +GPU + MPI](https://gromacs.bioexcel.eu/t/gromacs-2025-3-plumed-gpu-mpi/12967)
**Author:** [@Junhao](https://gromacs.bioexcel.eu/u/Junhao)\ **Replies:** 2\ **Last updated:** [November 24, 2025, 4:27am UTC](https://gromacs.bioexcel.eu/t/gromacs-2025-3-plumed-gpu-mpi/12967 "2025-11-24T04:27:28Z")
GROMACS version:2025.3 GROMACS modification: No When I wanna install GROMACS 2025.3 + Plumed +GPU + MPI, I found some errors: make\[2\]: \*\*\* \[src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make:79: src/ex… --- ## [Gromacs 2025.3 installation, make check regression tests /complex failed](https://gromacs.bioexcel.eu/t/gromacs-2025-3-installation-make-check-regression-tests-complex-failed/12871)
**Author:** [@Marie](https://gromacs.bioexcel.eu/u/Marie)\ **Replies:** 5\ **Last updated:** [November 12, 2025, 11:03am UTC](https://gromacs.bioexcel.eu/t/gromacs-2025-3-installation-make-check-regression-tests-complex-failed/12871 "2025-11-12T11:03:30Z")
GROMACS version: 2025.3 GROMACS modification: No g ++ 13.30, Mpirun 4.1.6, cmake 3.28.3, Cuda 13.0.48, Python 3.12.3 My flags are cmake .. -DGMX\_GPU=CUDA DGMX\_BUILD\_OWN\_FFTW=ON -DREGRESSIONTEST\_DOWNLOAD=ON when … --- ## [Has anyone successfully used GROMACS 2023 with 5070Ti GPUs?](https://gromacs.bioexcel.eu/t/has-anyone-successfully-used-gromacs-2023-with-5070ti-gpus/12798)
**Author:** [@Carsten](https://gromacs.bioexcel.eu/u/Carsten)\ **Replies:** 3\ **Last updated:** [October 30, 2025, 1:27pm UTC](https://gromacs.bioexcel.eu/t/has-anyone-successfully-used-gromacs-2023-with-5070ti-gpus/12798 "2025-10-30T13:27:07Z")
GROMACS version: 2023.5 GROMACS modification: first tried plain GROMACS, then modifiedgmxManageNvccConfig.cmake I am trying to build an executable of GROMACS 2023.5 that can run on NVIDIA GeForce RTX 5070Ti cards, but… --- ## [Error compiling gromacs 2025.0 with CUDA](https://gromacs.bioexcel.eu/t/error-compiling-gromacs-2025-0-with-cuda/11620)
**Author:** [@vinicport](https://gromacs.bioexcel.eu/u/vinicport)\ **Replies:** 7\ **Last updated:** [September 23, 2025, 7:40am UTC](https://gromacs.bioexcel.eu/t/error-compiling-gromacs-2025-0-with-cuda/11620 "2025-09-23T07:40:16Z")
GROMACS version: 2025.0 GROMACS modification: No Here post your question I’m trying to compile GROMACS 2025.0 with GPU support (cuda) with nvcc version 12.8, and I get the following after running " cmake … -DGMX\_GPU=C… --- ## [GROMACS 2025.3 installation error](https://gromacs.bioexcel.eu/t/gromacs-2025-3-installation-error/12629)
**Author:** [@ssbiophysics](https://gromacs.bioexcel.eu/u/ssbiophysics)\ **Replies:** 2\ **Last updated:** [September 15, 2025, 5:48pm UTC](https://gromacs.bioexcel.eu/t/gromacs-2025-3-installation-error/12629 "2025-09-15T17:48:42Z")
GROMACS version: 2025.3 GROMACS modification: No Here post your question Hello all, I’ve been trying to update my gromacs version from 2025-rc to 2025.3. When compiling I run into the following error: 95% tests pass… --- ## [Filed regression in GROMACS 2025.1](https://gromacs.bioexcel.eu/t/filed-regression-in-gromacs-2025-1/11944)
**Author:** [@Sveakso](https://gromacs.bioexcel.eu/u/Sveakso)\ **Replies:** 6\ **Last updated:** [August 29, 2025, 1:00pm UTC](https://gromacs.bioexcel.eu/t/filed-regression-in-gromacs-2025-1/11944 "2025-08-29T13:00:44Z")
GROMACS version: 2025.1 GROMACS modification: No I am attempting to install GROMACS 2025.1 with the following input: cmake .. -DGMX\_BUILD\_OWN\_FFTW=ON -DREGRESSIONTEST\_DOWNLOAD=ON -DCMAKE\_C\_COMPILER=gcc-11 -DCMAKE\_CXX\_… --- ## [Gromacs patched with Libtorch](https://gromacs.bioexcel.eu/t/gromacs-patched-with-libtorch/12564)
**Author:** [@Chops](https://gromacs.bioexcel.eu/u/Chops)\ **Replies:** 1\ **Last updated:** [August 29, 2025, 7:47am UTC](https://gromacs.bioexcel.eu/t/gromacs-patched-with-libtorch/12564 "2025-08-29T07:47:08Z")
GROMACS version: 2025.2 GROMACS modification: Yes/No Hi all, I am trying to patch gromacs 2025.2 with libtorch 2.4. When i run cmake .. -DGMX\_GPU=CUDA -DGMX\_MPI=OFF -DGMX\_BUILD\_OWN\_FFTW=ON -DTorch\_DIR=/opt/libtor… --- ## [Nvcc error when running CMake](https://gromacs.bioexcel.eu/t/nvcc-error-when-running-cmake/12573)
**Author:** [@a.hazarika](https://gromacs.bioexcel.eu/u/a.hazarika)\ **Replies:** 2\ **Last updated:** [August 27, 2025, 6:07am UTC](https://gromacs.bioexcel.eu/t/nvcc-error-when-running-cmake/12573 "2025-08-27T06:07:41Z")
GROMACS version: 2024.6 GROMACS modification: No CMake version: 3.31.6 I keep encountering an error when trying to build GROMACS 2024.6. Error message: -- Found CUDA: /usr/local/cuda-12.8 (found suitable version "12.… --- ## [Installation Error on WSL2 with CUDA Toolkit](https://gromacs.bioexcel.eu/t/installation-error-on-wsl2-with-cuda-toolkit/12528)
**Author:** [@brucez](https://gromacs.bioexcel.eu/u/brucez)\ **Replies:** 1\ **Last updated:** [August 13, 2025, 10:40pm UTC](https://gromacs.bioexcel.eu/t/installation-error-on-wsl2-with-cuda-toolkit/12528 "2025-08-13T22:40:42Z")
GROMACS version: 2025.2 GROMACS modification: No Here post your question Hello, I tried to install GROMACS 2025.2 on wsl2-Ubuntu 22.04.5 with CUDA. My device has an NVidia RTX 2060. Here’s the cmake command I used: c… --- ## [Errors while running CTest (New post: 31/07/2025) Detailed logs attached](https://gromacs.bioexcel.eu/t/errors-while-running-ctest-new-post-31-07-2025-detailed-logs-attached/12470)
**Author:** [@darincond](https://gromacs.bioexcel.eu/u/darincond)\ **Replies:** 4\ **Last updated:** [August 7, 2025, 9:05am UTC](https://gromacs.bioexcel.eu/t/errors-while-running-ctest-new-post-31-07-2025-detailed-logs-attached/12470 "2025-08-07T09:05:22Z")
GROMACS version: gromacs-2025.2 GROMACS modification: Yes/No I am trying to install gromacs in my laptop i7+ and 16 GB RAM with GTX 1050. The cmake configuration is: ¨¨¨ CMAKE\_PREFIX\_PATH=/usr/local/cuda/bin/ cmake … --- ## [Installation of gromacs w/ CUDA & MPI](https://gromacs.bioexcel.eu/t/installation-of-gromacs-w-cuda-mpi/2891)
**Author:** [@Valentina](https://gromacs.bioexcel.eu/u/Valentina)\ **Replies:** 2\ **Last updated:** [June 13, 2025, 12:47am UTC](https://gromacs.bioexcel.eu/t/installation-of-gromacs-w-cuda-mpi/2891 "2025-06-13T00:47:51Z")
GROMACS version: 2021.3 GROMACS modification: No Hi, I am installing gromacs on the GPUed HPC, I managed to install a GPU version w/o any problems, but thought to also do GPU with MPI my commands are: cmake .. -DMPI\_… --- ## [cuFFTMp + MPI with GROMACS 2025.2 on NVIDIA DGXA100](https://gromacs.bioexcel.eu/t/cufftmp-mpi-with-gromacs-2025-2-on-nvidia-dgxa100/12234)
**Author:** [@ssbiophysics](https://gromacs.bioexcel.eu/u/ssbiophysics)\ **Replies:** 0\ **Last updated:** [June 12, 2025, 6:07pm UTC](https://gromacs.bioexcel.eu/t/cufftmp-mpi-with-gromacs-2025-2-on-nvidia-dgxa100/12234 "2025-06-12T18:07:20Z")
GROMACS version: 2025.2 GROMACS modification: No cmake version 3.31.7 I am attempting to install GROMACS on our group’s NVIDIA DGX with \[8 x A100-SXM4-40GB\] with cuFFTMp and OpemMPI. I installed NVIDIA’s hpc-sdk as re… --- ## [Rocm could not find /opt/rocm/llvm/lib/cmake/llvm/](https://gromacs.bioexcel.eu/t/rocm-could-not-find-opt-rocm-llvm-lib-cmake-llvm/12162)
**Author:** [@sqlimit](https://gromacs.bioexcel.eu/u/sqlimit)\ **Replies:** 4\ **Last updated:** [May 28, 2025, 12:26pm UTC](https://gromacs.bioexcel.eu/t/rocm-could-not-find-opt-rocm-llvm-lib-cmake-llvm/12162 "2025-05-28T12:26:24Z")
GROMACS version: 2025.2 GROMACS modification: No GPU CARD : RX7900XT ROCM VERSION : 6.4.1 (6.2 also encounter this problem) Hi everyone, I follow the installation guide Installation guide - GROMACS 2025.2 documentat… --- ## [Gromacs can not recognize my amd gpu](https://gromacs.bioexcel.eu/t/gromacs-can-not-recognize-my-amd-gpu/12148)
**Author:** [@danielgruiz](https://gromacs.bioexcel.eu/u/danielgruiz)\ **Replies:** 1\ **Last updated:** [May 26, 2025, 7:41pm UTC](https://gromacs.bioexcel.eu/t/gromacs-can-not-recognize-my-amd-gpu/12148 "2025-05-26T19:41:13Z")
GROMACS version: 2025.02 GROMACS modification: No Can help me what are my error? Fatal error: Cannot run short-ranged nonbonded interactions on a GPU because no GPU is detected. System CPU i9-10900 GPU Radeon RX 7… --- ## [Libgromacs.so.10.0.0: undefined references during installation with CUDA](https://gromacs.bioexcel.eu/t/libgromacs-so-10-0-0-undefined-references-during-installation-with-cuda/12011)
**Author:** [@kenlee](https://gromacs.bioexcel.eu/u/kenlee)\ **Replies:** 0\ **Last updated:** [April 30, 2025, 10:19am UTC](https://gromacs.bioexcel.eu/t/libgromacs-so-10-0-0-undefined-references-during-installation-with-cuda/12011 "2025-04-30T10:19:53Z")
GROMACS version: 2025.1 GROMACS modification: No Hi, Here is my cmake command: cmake .. -DGMX\_GPU=CUDA -DGMX\_CUDA\_TARGET\_SM=86 -DCMAKE\_INSTALL\_PREFIX=/cryo/gromacs/2025.1 All seems well until I get the error message… --- ## [Problems building gromacs with CUDA](https://gromacs.bioexcel.eu/t/problems-building-gromacs-with-cuda/12008)
**Author:** [@kenlee](https://gromacs.bioexcel.eu/u/kenlee)\ **Replies:** 0\ **Last updated:** [April 29, 2025, 9:36pm UTC](https://gromacs.bioexcel.eu/t/problems-building-gromacs-with-cuda/12008 "2025-04-29T21:36:51Z")
GROMACS version: 2025.1 GROMACS modification: No Hi, I’ve been trying to install gromacs on a ubuntu workstation with nvidia gpus. However, I keep encountering the following error messages during the “make” step: nvc… --- ## [constant-pH gromacs: Installation error](https://gromacs.bioexcel.eu/t/constant-ph-gromacs-installation-error/11887)
**Author:** [@rube23](https://gromacs.bioexcel.eu/u/rube23)\ **Replies:** 5\ **Last updated:** [April 10, 2025, 4:32pm UTC](https://gromacs.bioexcel.eu/t/constant-ph-gromacs-installation-error/11887 "2025-04-10T16:32:04Z")
GROMACS version: 2021 GROMACS modification: Yes I am trying to install constant-pH fork of gromacs. During installation I am encountering this error. \[ 77%\] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/ap… --- ## [Fatal error: Cannot run short-ranged nonbonded interactions on a GPU because no GPU is detected](https://gromacs.bioexcel.eu/t/fatal-error-cannot-run-short-ranged-nonbonded-interactions-on-a-gpu-because-no-gpu-is-detected/11737)
**Author:** [@rube23](https://gromacs.bioexcel.eu/u/rube23)\ **Replies:** 11\ **Last updated:** [April 9, 2025, 12:38pm UTC](https://gromacs.bioexcel.eu/t/fatal-error-cannot-run-short-ranged-nonbonded-interactions-on-a-gpu-because-no-gpu-is-detected/11737 "2025-04-09T12:38:52Z")
GROMACS version: 2024.5 GROMACS modification: No I have compiled GROMACS with the following cmake options: cmake … -DGMX\_MPI=ON -DGMX\_BUILD\_OWN\_FFTW=ON -DREGRESSIONTEST\_DOWNLOAD=ON -DGMX\_GPU=opencl -DOpenCL\_LIBRARY=/u… --- ## [Build issue on cray-system (Gromacs 2025.0)-multiple static assertion issues](https://gromacs.bioexcel.eu/t/build-issue-on-cray-system-gromacs-2025-0-multiple-static-assertion-issues/11652)
**Author:** [@mick](https://gromacs.bioexcel.eu/u/mick)\ **Replies:** 10\ **Last updated:** [March 30, 2025, 11:47pm UTC](https://gromacs.bioexcel.eu/t/build-issue-on-cray-system-gromacs-2025-0-multiple-static-assertion-issues/11652 "2025-03-30T23:47:26Z")
GROMACS version: 2025.0 GROMACS modification: No Hello folks, I am trying to get the newest gromacs 2025.0 working on a cray system and have run into what appears to be some building issues that don’t lend to an obvio… --- ## [Error C3028 in GROMACS 2025 when building on Windows with CUDA](https://gromacs.bioexcel.eu/t/error-c3028-in-gromacs-2025-when-building-on-windows-with-cuda/11546)
**Author:** [@KaneGreen](https://gromacs.bioexcel.eu/u/KaneGreen)\ **Replies:** 7\ **Last updated:** [February 20, 2025, 1:49pm UTC](https://gromacs.bioexcel.eu/t/error-c3028-in-gromacs-2025-when-building-on-windows-with-cuda/11546 "2025-02-20T13:49:44Z")
GROMACS version: 2025.0 GROMACS modification: No I’m trying to build GROMACS with CUDA support on Windows, using MSVC toolchain. I have revert CMake version to 3.30.5. I’ve setup CUDA 12.4.1, and I have Visual Studio… --- ## [GROMACS with PLUMED error](https://gromacs.bioexcel.eu/t/gromacs-with-plumed-error/11542)
**Author:** [@Dempsey](https://gromacs.bioexcel.eu/u/Dempsey)\ **Replies:** 6\ **Last updated:** [February 19, 2025, 12:55am UTC](https://gromacs.bioexcel.eu/t/gromacs-with-plumed-error/11542 "2025-02-19T00:55:09Z")
GROMACS version: 2025.0 GROMACS modification: No My cmake configuration code is cmake .. -DCMAKE\_INSTALL\_PREFIX=/opt/software/gromacs-2025.0 -DCMAKE\_PREFIX\_PATH=/opt/tool/fftw-3.3.10 -DGMX\_USE\_PLUMED=ON -DGMX\_TORCH=TO… --- ## [Make Error during Gromacs and cp2k build](https://gromacs.bioexcel.eu/t/make-error-during-gromacs-and-cp2k-build/11528)
**Author:** [@tharungoud](https://gromacs.bioexcel.eu/u/tharungoud)\ **Replies:** 0\ **Last updated:** [February 12, 2025, 5:12am UTC](https://gromacs.bioexcel.eu/t/make-error-during-gromacs-and-cp2k-build/11528 "2025-02-12T05:12:52Z")
GROMACS version: GROMACS modification: Yes/No Hii i am trying to build Gromacs 2023.5 with cp2k 2023.2 QM/MM support. while building the gromacs i am facing the error “creating DT\_TEXTREL in a PIE” at the make stage … --- ## [Gromacs All Test Fails](https://gromacs.bioexcel.eu/t/gromacs-all-test-fails/10990)
**Author:** [@chaitu0606](https://gromacs.bioexcel.eu/u/chaitu0606)\ **Replies:** 7\ **Last updated:** [February 12, 2025, 7:13pm UTC](https://gromacs.bioexcel.eu/t/gromacs-all-test-fails/10990 "2025-02-12T19:13:03Z")
GROMACS version: 2024.1 GROMACS modification: No Here post your question Hi everyone, I am trying to install gromacs-2024.1 on a new system with Rocky-Linux OS on RTX 4070 Ti GPU. I have installed the Cuda-12.4 toolk… --- ## [Error during Gromacs-cp2k install](https://gromacs.bioexcel.eu/t/error-during-gromacs-cp2k-install/9845)
**Author:** [@take5884](https://gromacs.bioexcel.eu/u/take5884)\ **Replies:** 1\ **Last updated:** [February 12, 2025, 5:01am UTC](https://gromacs.bioexcel.eu/t/error-during-gromacs-cp2k-install/9845 "2025-02-12T05:01:55Z")
GROMACS version:2024.2 GROMACS modification: No Dear all, I know there are some posts about this topic but I still can not find the solution for this. While I am trying to install the gromacs with cp2k interface, I a… --- ## [The 'make install' step does not install libgromacs\_mpi.a](https://gromacs.bioexcel.eu/t/the-make-install-step-does-not-install-libgromacs-mpi-a/11033)
**Author:** [@bmcann](https://gromacs.bioexcel.eu/u/bmcann)\ **Replies:** 5\ **Last updated:** [January 25, 2025, 4:20pm UTC](https://gromacs.bioexcel.eu/t/the-make-install-step-does-not-install-libgromacs-mpi-a/11033 "2025-01-25T16:20:30Z")
GROMACS version: 2024.4 OpenMPI version: 4.1.7 GCC version: 14.2.1 OS: Rocky Linux 8.10 CPU: AMD EPYC 9354 Genoa GROMACS modification: No After successfully building and testing GROMACS 2024.4, the final “make inst… [Next page](https://gromacs.bioexcel.eu/tag/installation-error/41.md?match_all_tags=true&page=1&tags%5B%5D=installation-error)