# \#cmake-error **URL:** https://gromacs.bioexcel.eu/tag/cmake-error/42.md [Latest](https://gromacs.bioexcel.eu/latest.md) · [Categories](https://gromacs.bioexcel.eu/categories.md) · [Tags](https://gromacs.bioexcel.eu/tags.md) --- ## [Gromacs installation on Fugaku ARM (A64FX) Node with Fujitsu MPI](https://gromacs.bioexcel.eu/t/gromacs-installation-on-fugaku-arm-a64fx-node-with-fujitsu-mpi/13461)
**Author:** [@noddy](https://gromacs.bioexcel.eu/u/noddy)\ **Replies:** 8\ **Last updated:** [May 19, 2026, 8:24am UTC](https://gromacs.bioexcel.eu/t/gromacs-installation-on-fugaku-arm-a64fx-node-with-fujitsu-mpi/13461 "2026-05-19T08:24:33Z")
Hello everyone, I am trying to build GROMACS from source on Fugaku ARM (A64FX) compute nodes using the Fujitsu compiler and Fujitsu MPI environment available on the system. Current software environment: Architecture… --- ## [CMake Error (missing OpenMP\_CUDA\_FLAGS) on Windows when building with CUDA](https://gromacs.bioexcel.eu/t/cmake-error-missing-openmp-cuda-flags-on-windows-when-building-with-cuda/11545)
**Author:** [@KaneGreen](https://gromacs.bioexcel.eu/u/KaneGreen)\ **Replies:** 10\ **Last updated:** [February 21, 2026, 8:52am UTC](https://gromacs.bioexcel.eu/t/cmake-error-missing-openmp-cuda-flags-on-windows-when-building-with-cuda/11545 "2026-02-21T08:52:25Z")
GROMACS version: 2025.0 GROMACS modification: No I’m trying to build GROMACS with CUDA support on Windows, using MSVC toolchain. I have the latest CMake (3.31.5) installed. I’ve setup CUDA 12.4.1, and I have Visual S… --- ## [Make command failing with NVCC 13.0 on GROMACS 2025.2](https://gromacs.bioexcel.eu/t/make-command-failing-with-nvcc-13-0-on-gromacs-2025-2/12514)
**Author:** [@euwing22](https://gromacs.bioexcel.eu/u/euwing22)\ **Replies:** 2\ **Last updated:** [August 9, 2025, 5:13pm UTC](https://gromacs.bioexcel.eu/t/make-command-failing-with-nvcc-13-0-on-gromacs-2025-2/12514 "2025-08-09T17:13:25Z")
GROMACS version: 2025.2 GROMACS modification: No CUDA Version: 13.0 CMake Version: 3.28.3 CMake Command: “cmake .. -DGMX\_BUILD\_OWN\_FFTW=ON -DREGRESSIONTEST\_DOWNLOAD=ON --DGMX\_GPU=CUDA -DCUDA\_TOOLKIT\_ROOT\_DIR=/usr/loc… --- ## [Compilation of the latest GROMACS (2025.2) with cuDSS support](https://gromacs.bioexcel.eu/t/compilation-of-the-latest-gromacs-2025-2-with-cudss-support/12281)
**Author:** [@ivangreg](https://gromacs.bioexcel.eu/u/ivangreg)\ **Replies:** 0\ **Last updated:** [June 25, 2025, 9:12pm UTC](https://gromacs.bioexcel.eu/t/compilation-of-the-latest-gromacs-2025-2-with-cudss-support/12281 "2025-06-25T21:12:18Z")
GROMACS version: 2025.2 GROMACS modification: No Here post your question When compiling GROMACS, cmake shows the following output message: -- USE\_CUDSS is set to 0. Compiling without cuDSS support Could anyone contr… --- ## [GROMACS 2024.5 Installation errors on make check](https://gromacs.bioexcel.eu/t/gromacs-2024-5-installation-errors-on-make-check/11573)
**Author:** [@marianasf](https://gromacs.bioexcel.eu/u/marianasf)\ **Replies:** 0\ **Last updated:** [February 17, 2025, 4:21pm UTC](https://gromacs.bioexcel.eu/t/gromacs-2024-5-installation-errors-on-make-check/11573 "2025-02-17T16:21:25Z")
GROMACS version: 2024.5 GROMACS modification: Yes/No cmake … -DGMX\_BUILD\_OWN\_FFTW=ON -DREGRESSIONTEST\_DOWNLOAD=ON -DGMX\_GPU=CUDA -DGMX\_THREAD\_MPI=ON -DCMAKE\_INSTALL\_PREFIX=/opt/gromacs-2024.5 -DGMX\_DEFAULT\_SUFFIX=OFF -… --- ## [Could NOT find CUDA (missing: CUDA\_NVCC\_EXECUTABLE CUDA\_INCLUDE\_DIRS CUDA\_CUDART\_LIBRARY)](https://gromacs.bioexcel.eu/t/could-not-find-cuda-missing-cuda-nvcc-executable-cuda-include-dirs-cuda-cudart-library/11040)
**Author:** [@adriansh](https://gromacs.bioexcel.eu/u/adriansh)\ **Replies:** 0\ **Last updated:** [January 15, 2025, 2:49pm UTC](https://gromacs.bioexcel.eu/t/could-not-find-cuda-missing-cuda-nvcc-executable-cuda-include-dirs-cuda-cudart-library/11040 "2025-01-15T14:49:57Z")
GROMACS version: 2024.4 GROMACS modification: No Hi everyone! When I compile Gromacs with GPU acceleration from source code, I get a message “Could NOT find CUDA (missing: CUDA\_NVCC\_EXECUTABLE CUDA\_INCLUDE\_DIRS CUDA\_… --- ## [Gromacs setup](https://gromacs.bioexcel.eu/t/gromacs-setup/10769)
**Author:** [@abdelmoujoud.faris](https://gromacs.bioexcel.eu/u/abdelmoujoud.faris)\ **Replies:** 0\ **Last updated:** [December 10, 2024, 1:09pm UTC](https://gromacs.bioexcel.eu/t/gromacs-setup/10769 "2024-12-10T13:09:30Z")
Hello dear team and members of Gromacs, I encountered problems during the installation of Gromacs using the Nvidia RTX 4060 laptop GPU: /usr/include/c++/11/bits/std\_function.h:530:146: note: ‘\_ArgTypes’ ’ CMak… --- ## [Installing v2024.3 but cmake is generating an erroneous option --c++17](https://gromacs.bioexcel.eu/t/installing-v2024-3-but-cmake-is-generating-an-erroneous-option-c-17/10596)
**Author:** [@frankwillmore\_USC](https://gromacs.bioexcel.eu/u/frankwillmore_USC)\ **Replies:** 1\ **Last updated:** [November 21, 2024, 7:55pm UTC](https://gromacs.bioexcel.eu/t/installing-v2024-3-but-cmake-is-generating-an-erroneous-option-c-17/10596 "2024-11-21T19:55:00Z")
GROMACS version: 2024.3 GROMACS modification: No I am attempting to install cuda-enabled gmx@2024.3 to our shared cluster: OS: Rocky8 CUDA: NVHPC/24.5 (CUDA RT version 12.4) Host compiler: GCC/12.3.0 CMake version:… --- ## [GROMACS configuring error: CMake Error at src/gromacs/domdec/CMakeLists.txt:1:](https://gromacs.bioexcel.eu/t/gromacs-configuring-error-cmake-error-at-src-gromacs-domdec-cmakelists-txt/10112)
**Author:** [@Shubham3110](https://gromacs.bioexcel.eu/u/Shubham3110)\ **Replies:** 2\ **Last updated:** [September 9, 2024, 9:35am UTC](https://gromacs.bioexcel.eu/t/gromacs-configuring-error-cmake-error-at-src-gromacs-domdec-cmakelists-txt/10112 "2024-09-09T09:35:07Z")
GROMACS version: 2024.3 GROMACS modification: Yes/No Hi, everyone… I am trying to configure GROMACS but i am seeing the error: CMake Error at src/gromacs/domdec/CMakeLists.txt:1: Please let me know how I can resolve t… --- ## [Gromacs cmake error w/ GPU enabled](https://gromacs.bioexcel.eu/t/gromacs-cmake-error-w-gpu-enabled/9712)
**Author:** [@jshinsato](https://gromacs.bioexcel.eu/u/jshinsato)\ **Replies:** 3\ **Last updated:** [July 25, 2024, 6:40pm UTC](https://gromacs.bioexcel.eu/t/gromacs-cmake-error-w-gpu-enabled/9712 "2024-07-25T18:40:35Z")
GROMACS version: GROMACS modification: Yes/No -Building gromacs on windows using vs cmd prompt cmake. -Using the following gromacs source because I was running into a known error on windows that this had fixed: -cma… --- ## [MKL needed for Gromacs SYCL with DPC++](https://gromacs.bioexcel.eu/t/mkl-needed-for-gromacs-sycl-with-dpc/9716)
**Author:** [@Newsky](https://gromacs.bioexcel.eu/u/Newsky)\ **Replies:** 1\ **Last updated:** [July 23, 2024, 3:44pm UTC](https://gromacs.bioexcel.eu/t/mkl-needed-for-gromacs-sycl-with-dpc/9716 "2024-07-23T15:44:05Z")
GROMACS version: latest GROMACS modification: No Hi, I’m trying to build Gromacs with SYCL backend. The goal is to run it through PoCL and for this I have custom build of DPC++. When I try to build Gromacs I get error… --- ## [CUDA enabled Gromacs Cp2k installation error](https://gromacs.bioexcel.eu/t/cuda-enabled-gromacs-cp2k-installation-error/7279)
**Author:** [@AKA](https://gromacs.bioexcel.eu/u/AKA)\ **Replies:** 2\ **Last updated:** [July 14, 2024, 7:12am UTC](https://gromacs.bioexcel.eu/t/cuda-enabled-gromacs-cp2k-installation-error/7279 "2024-07-14T07:12:33Z")
GROMACS version:2023.2 GROMACS modification: No CP2K version: 2023.2 Hello all, I was trying to install gromacs with cp2k on nvidia GPU. I installed the psmp version of “local\_cuda” cp2k. The cmake command I used is… --- ## [Installation of gromacs 2018.1](https://gromacs.bioexcel.eu/t/installation-of-gromacs-2018-1/4894)
**Author:** [@parul](https://gromacs.bioexcel.eu/u/parul)\ **Replies:** 6\ **Last updated:** [June 19, 2024, 9:21am UTC](https://gromacs.bioexcel.eu/t/installation-of-gromacs-2018-1/4894 "2024-06-19T09:21:34Z")
GROMACS version:2018.1 GROMACS modification: no Here post your question: When I was using this command in installation of gromacs 2018.1 CMAKE\_PREFIX\_PATH=/opt/fftw:/opt/gsl cmake … -DCMAKE\_INSTALL\_PREFIX=/opt/gromac… --- ## [Gromacs Installation on GPU](https://gromacs.bioexcel.eu/t/gromacs-installation-on-gpu/9416)
**Author:** [@MohammadGRO](https://gromacs.bioexcel.eu/u/MohammadGRO)\ **Replies:** 0\ **Last updated:** [June 18, 2024, 1:33am UTC](https://gromacs.bioexcel.eu/t/gromacs-installation-on-gpu/9416 "2024-06-18T01:33:22Z")
GROMACS version: 2024.2 GROMACS modification: No I about to install gromacs on GPU but I have an error after task cmake… cmake … -DREGRESSIONTEST\_DOWNLOAD=ON -DGMX\_BUILD\_OWN\_FFTW=ON -DCMAKE\_BUILD\_TYPE=Release -DGMX\_BU… --- ## [FFTW Function Checking Fails on Windows Installation](https://gromacs.bioexcel.eu/t/fftw-function-checking-fails-on-windows-installation/1293)
**Author:** [@michael](https://gromacs.bioexcel.eu/u/michael)\ **Replies:** 5\ **Last updated:** [March 30, 2024, 3:06am UTC](https://gromacs.bioexcel.eu/t/fftw-function-checking-fails-on-windows-installation/1293 "2024-03-30T03:06:38Z")
GROMACS version: 2020.4 GROMACS modification: No Hello, Sorry if this is an obvious question, I always seem to have trouble building software like this. I’m looking to install GROMACS on my machine running Windows 10,… --- ## [Error Building GROMACS 2023.3 with CUDA - NVCC/GCC Compatibility Issue](https://gromacs.bioexcel.eu/t/error-building-gromacs-2023-3-with-cuda-nvcc-gcc-compatibility-issue/8016)
**Author:** [@Poccia](https://gromacs.bioexcel.eu/u/Poccia)\ **Replies:** 2\ **Last updated:** [March 14, 2024, 12:54pm UTC](https://gromacs.bioexcel.eu/t/error-building-gromacs-2023-3-with-cuda-nvcc-gcc-compatibility-issue/8016 "2024-03-14T12:54:30Z")
System Information: GROMACS version: 2023.3 GROMACS modification: No OS: Pop!\_OS 22.04 LTS Issue Description: I’m attempting to install GROMACS 2023.3 with CUDA acceleration. Initially, I used the following cmake com… --- ## [gromacs23.2+Cp2k23.2 installation error](https://gromacs.bioexcel.eu/t/gromacs23-2-cp2k23-2-installation-error/7218)
**Author:** [@AKA](https://gromacs.bioexcel.eu/u/AKA)\ **Replies:** 1\ **Last updated:** [November 30, 2023, 8:58am UTC](https://gromacs.bioexcel.eu/t/gromacs23-2-cp2k23-2-installation-error/7218 "2023-11-30T08:58:18Z")
GROMACS version: 2023.2 GROMACS modification: No Hello. I am trying to compile gromacs 2023.2 with cp2k 2023.2 support. I am facing the following error while running make: lto1: fatal error: multiple prevailing defs f… --- ## [Cannot build Gromacs due to Cmake complaining about the compiler](https://gromacs.bioexcel.eu/t/cannot-build-gromacs-due-to-cmake-complaining-about-the-compiler/4886)
**Author:** [@MichelePellegrino](https://gromacs.bioexcel.eu/u/MichelePellegrino)\ **Replies:** 5\ **Last updated:** [September 4, 2023, 10:29am UTC](https://gromacs.bioexcel.eu/t/cannot-build-gromacs-due-to-cmake-complaining-about-the-compiler/4886 "2023-09-04T10:29:14Z")
GROMACS version: clone from GROMACS / GROMACS · GitLab GROMACS modification: No Hi, when trying to build Gromacs on my machine I get the following Cmake warning and error: CMake Warning at cmake/gmxTestCompilerProblem… --- ## [cmake installed but showing bashrc: cmake: command not found](https://gromacs.bioexcel.eu/t/cmake-installed-but-showing-bashrc-cmake-command-not-found/5842)
**Author:** [@Parul7373](https://gromacs.bioexcel.eu/u/Parul7373)\ **Replies:** 1\ **Last updated:** [February 21, 2023, 10:43am UTC](https://gromacs.bioexcel.eu/t/cmake-installed-but-showing-bashrc-cmake-command-not-found/5842 "2023-02-21T10:43:55Z")
Hello all I am trying to install GROMACS on GPU. I have installed latest cmake 3.26.0\_rc3 but when i am trying to configure GROMACS as per instructions given, it gives me the error of cmake: command not found. Now as pe… --- ## [Installation issue](https://gromacs.bioexcel.eu/t/installation-issue/5178)
**Author:** [@Cliff](https://gromacs.bioexcel.eu/u/Cliff)\ **Replies:** 1\ **Last updated:** [November 5, 2022, 5:51pm UTC](https://gromacs.bioexcel.eu/t/installation-issue/5178 "2022-11-05T17:51:03Z")
GROMACS version: 2023 GROMACS modification: No Here post your question I’m very much beginner of Linux from windows in the installation process “cmake … -DGMX\_BUILD\_OWN\_FFTW=ON -DREGRESSIONTEST\_DOWNLOAD=ON” typed an… --- ## [Target "nblib" links to target "CUDA::cudart" but the target was not found](https://gromacs.bioexcel.eu/t/target-nblib-links-to-target-cuda-cudart-but-the-target-was-not-found/5070)
**Author:** [@Davidwang](https://gromacs.bioexcel.eu/u/Davidwang)\ **Replies:** 0\ **Last updated:** [October 21, 2022, 2:36am UTC](https://gromacs.bioexcel.eu/t/target-nblib-links-to-target-cuda-cudart-but-the-target-was-not-found/5070 "2022-10-21T02:36:03Z")
GROMACS version: 2022.3 cuda 11.7 GROMACS modification: Yes/No Here post your question cmake … -DGMX\_GPU=CUDA -DGMX\_BUILD\_OWN\_FFTW=OFF -DGMX\_CUDA\_TARGET\_SM=“80” -DGMX\_CUDA\_TARGET\_COMPUTE=“80” -DCMAKE\_INSTALL\_PREFIX=~… --- ## [Generating git version information error](https://gromacs.bioexcel.eu/t/generating-git-version-information-error/4275)
**Author:** [@MichelePellegrino](https://gromacs.bioexcel.eu/u/MichelePellegrino)\ **Replies:** 7\ **Last updated:** [June 7, 2022, 2:03pm UTC](https://gromacs.bioexcel.eu/t/generating-git-version-information-error/4275 "2022-06-07T14:03:38Z")
GROMACS version: 2021 GROMACS modification: Yes Hi, Upon trying to re-build a modified GROMACS 2021 version on my workstation I get the following error; after running sudo make install: \[ 1%\] Built target fftwBuild … --- ## [Installation 2021.5 error](https://gromacs.bioexcel.eu/t/installation-2021-5-error/4142)
**Author:** [@marzouk](https://gromacs.bioexcel.eu/u/marzouk)\ **Replies:** 2\ **Last updated:** [May 10, 2022, 7:29am UTC](https://gromacs.bioexcel.eu/t/installation-2021-5-error/4142 "2022-05-10T07:29:17Z")
GROMACS version: 2021.5 GROMACS modification: Yes/No I am trying to install GROMACS on our lab cluster, so I checked first the CMake version = 3.19.1. I installed the updated version 3.22.1, then follow the septs on … --- ## [Unknown CMake command "gmx\_set\_custom\_target\_output" error](https://gromacs.bioexcel.eu/t/unknown-cmake-command-gmx-set-custom-target-output-error/3052)
**Author:** [@sdnyer](https://gromacs.bioexcel.eu/u/sdnyer)\ **Replies:** 1\ **Last updated:** [November 5, 2021, 3:42pm UTC](https://gromacs.bioexcel.eu/t/unknown-cmake-command-gmx-set-custom-target-output-error/3052 "2021-11-05T15:42:49Z")
GROMACS version:2021.2 & 3 GROMACS modification: NO Appreciate your help in resolving the following CMake error. CMake command executed in “x64 Native Tools Command Prompt for VS 2019” Command: cmake -G "NMake Makef… --- ## [Compilation failure for gromacs 2021.1 and 2021.2 with cmake 3.20.2](https://gromacs.bioexcel.eu/t/compilation-failure-for-gromacs-2021-1-and-2021-2-with-cmake-3-20-2/2129)
**Author:** [@fxcoudert](https://gromacs.bioexcel.eu/u/fxcoudert)\ **Replies:** 1\ **Last updated:** [May 10, 2021, 7:51am UTC](https://gromacs.bioexcel.eu/t/compilation-failure-for-gromacs-2021-1-and-2021-2-with-cmake-3-20-2/2129 "2021-05-10T07:51:54Z")
Hi, As part of Homebrew (https://brew.sh) we are trying to build Gromacs 2021.2 with cmake 3.20.2 (gromacs 2021.2 by chenrui333 · Pull Request #76819 · Homebrew/homebrew-core · GitHub). We are seeing the following build…