# \#installation **URL:** https://gromacs.bioexcel.eu/tag/installation/40.md [Latest](https://gromacs.bioexcel.eu/latest.md) · [Categories](https://gromacs.bioexcel.eu/categories.md) · [Tags](https://gromacs.bioexcel.eu/tags.md) --- ## [Install workflow with AMD GPU support (Framework 16, Ubuntu 24.04, GPU: AMD Radeon RX 7700S)](https://gromacs.bioexcel.eu/t/install-workflow-with-amd-gpu-support-framework-16-ubuntu-24-04-gpu-amd-radeon-rx-7700s/10870)
**Author:** [@cyano](https://gromacs.bioexcel.eu/u/cyano)\ **Replies:** 11\ **Last updated:** [May 6, 2026, 1:40pm UTC](https://gromacs.bioexcel.eu/t/install-workflow-with-amd-gpu-support-framework-16-ubuntu-24-04-gpu-amd-radeon-rx-7700s/10870 "2026-05-06T13:40:59Z")
Hello, Dear all! I am a person only intermediately experienced with Linux installs and also fairly easily frustrated :D. After a few days of struggle, I managed to install Gromacs with AMD GPU support on my Laptop and t… --- ## [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… --- ## [Segfault with ntmpi \>2 with 2 GPUs](https://gromacs.bioexcel.eu/t/segfault-with-ntmpi-2-with-2-gpus/12906)
**Author:** [@peterkroon](https://gromacs.bioexcel.eu/u/peterkroon)\ **Replies:** 6\ **Last updated:** [November 12, 2025, 1:54pm UTC](https://gromacs.bioexcel.eu/t/segfault-with-ntmpi-2-with-2-gpus/12906 "2025-11-12T13:54:25Z")
GROMACS version: 2025.3 GROMACS modification: No Hello world, I’m running into issues with Gromacs 2025.3 using a simulation (simple lysozyme in water) that worked on 2024.5. If I run: gmx mdrun -deffnm md\_0\_1 -nb gp… --- ## [NVIDIA ADA gpu (5070 ti and 5080) failed to be used during simulation in gromacs 2024.4](https://gromacs.bioexcel.eu/t/nvidia-ada-gpu-5070-ti-and-5080-failed-to-be-used-during-simulation-in-gromacs-2024-4/12837)
**Author:** [@b-omics](https://gromacs.bioexcel.eu/u/b-omics)\ **Replies:** 2\ **Last updated:** [October 27, 2025, 7:09pm UTC](https://gromacs.bioexcel.eu/t/nvidia-ada-gpu-5070-ti-and-5080-failed-to-be-used-during-simulation-in-gromacs-2024-4/12837 "2025-10-27T19:09:47Z")
GROMACS version: 2024.4 GROMACS modification: No I have access to 2 nvidia gpus (5070 Ti and 5080) with Driver Version: 570.124.04 CUDA Version: 12.8. I’m trying to build GROMACS 2024.4 with CUDA GPU support in linux… --- ## [Gromacs 2025.2 installation with CUDA 12.8](https://gromacs.bioexcel.eu/t/gromacs-2025-2-installation-with-cuda-12-8/12572)
**Author:** [@Chops](https://gromacs.bioexcel.eu/u/Chops)\ **Replies:** 4\ **Last updated:** [August 27, 2025, 12:13pm UTC](https://gromacs.bioexcel.eu/t/gromacs-2025-2-installation-with-cuda-12-8/12572 "2025-08-27T12:13:48Z")
GROMACS version: 2025.2 GROMACS modification: No Hi all ! Is gromacs 2025.2 compatible with CUDA 12.8. I have the error ptxas error when trying to install it Value of threads per SM for entry \_ZN3gmx23nbnxn\_kernel\_pr… --- ## [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… --- ## [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… --- ## [How to enable GMX\_ENABLE\_DIRECT\_GPU\_COMM](https://gromacs.bioexcel.eu/t/how-to-enable-gmx-enable-direct-gpu-comm/11738)
**Author:** [@Ashutosh](https://gromacs.bioexcel.eu/u/Ashutosh)\ **Replies:** 3\ **Last updated:** [March 14, 2025, 8:03am UTC](https://gromacs.bioexcel.eu/t/how-to-enable-gmx-enable-direct-gpu-comm/11738 "2025-03-14T08:03:54Z")
GROMACS version:2025.1 GROMACS modification: Yes/No Hi, i am trying to make gpu aware MPI support and used cmake .. -DGMX\_BUILD\_OWN\_FFTW=ON -DREGRESSIONTEST\_DOWNLOAD=ON -DGMX\_GPU=CUDA -DGMX\_MPI=ON and everythink succ… --- ## [Gromacs install with conda but can't run on GPU](https://gromacs.bioexcel.eu/t/gromacs-install-with-conda-but-cant-run-on-gpu/10856)
**Author:** [@sizhe\_Li](https://gromacs.bioexcel.eu/u/sizhe_Li)\ **Replies:** 20\ **Last updated:** [January 4, 2025, 1:12am UTC](https://gromacs.bioexcel.eu/t/gromacs-install-with-conda-but-cant-run-on-gpu/10856 "2025-01-04T01:12:15Z")
GROMACS version:2024.4 GROMACS modification: Yes/No Here post your question I installed gromacs-2024.4 and cudatoolkit=11.8 through conda, but when I tried to specify the GPU running instruction gmx mdrun, I was told … --- ## [Problems with installing GPU-supported Gromacs on a cluster and can't find cuda root](https://gromacs.bioexcel.eu/t/problems-with-installing-gpu-supported-gromacs-on-a-cluster-and-cant-find-cuda-root/10890)
**Author:** [@minqi](https://gromacs.bioexcel.eu/u/minqi)\ **Replies:** 4\ **Last updated:** [December 29, 2024, 10:03am UTC](https://gromacs.bioexcel.eu/t/problems-with-installing-gpu-supported-gromacs-on-a-cluster-and-cant-find-cuda-root/10890 "2024-12-29T10:03:29Z")
GROMACS version: 2022.4 Dear gromacs users: Recently I’m trying to install a GPU-supported version on the login node of a cluster which doesn’t have a GPU hardware. And I don’t have sudo access. From the topic discuss… --- ## [Error in Gromacs installation on GPU](https://gromacs.bioexcel.eu/t/error-in-gromacs-installation-on-gpu/3824)
**Author:** [@Kalindu](https://gromacs.bioexcel.eu/u/Kalindu)\ **Replies:** 18\ **Last updated:** [November 13, 2024, 3:57pm UTC](https://gromacs.bioexcel.eu/t/error-in-gromacs-installation-on-gpu/3824 "2024-11-13T15:57:41Z")
GROMACS version: 2022 GROMACS modification: No Here post your question Dear Gromacs Users, I tried to install gromacs 2022 version on Ubundu 20.04 with GPU supported. versions of auxiliary tools cmake version 3.16.… --- ## [Installing Gromacs on Windows](https://gromacs.bioexcel.eu/t/installing-gromacs-on-windows/9540)
**Author:** [@Toots](https://gromacs.bioexcel.eu/u/Toots)\ **Replies:** 3\ **Last updated:** [October 31, 2024, 7:34am UTC](https://gromacs.bioexcel.eu/t/installing-gromacs-on-windows/9540 "2024-10-31T07:34:44Z")
GROMACS version: 2024.2 I am trying to install Gromacs on Windows using this tutorial: https://www.youtube.com/watch?v=xZkVxWD58N8 Unfortunately, When I go to compile the program it will randomly give a fatal error at … --- ## [Grompp errors with v2024.3: The drift estimate should be a finite value](https://gromacs.bioexcel.eu/t/grompp-errors-with-v2024-3-the-drift-estimate-should-be-a-finite-value/10437)
**Author:** [@arfinney](https://gromacs.bioexcel.eu/u/arfinney)\ **Replies:** 5\ **Last updated:** [October 30, 2024, 8:17am UTC](https://gromacs.bioexcel.eu/t/grompp-errors-with-v2024-3-the-drift-estimate-should-be-a-finite-value/10437 "2024-10-30T08:17:10Z")
GROMACS version: 2024.3 GROMACS modification: No Having installed the latest version of gmx, I get a grommp error on input files that work fine with previous versions: Program: gmx grompp, version 2024.3 Source fi… --- ## [How to Set up MMPBSA in Gromacs 2024.1](https://gromacs.bioexcel.eu/t/how-to-set-up-mmpbsa-in-gromacs-2024-1/9505)
**Author:** [@KHATEN](https://gromacs.bioexcel.eu/u/KHATEN)\ **Replies:** 10\ **Last updated:** [August 12, 2024, 9:20am UTC](https://gromacs.bioexcel.eu/t/how-to-set-up-mmpbsa-in-gromacs-2024-1/9505 "2024-08-12T09:20:53Z")
GROMACS version: 2024.1 GROMACS modification: No Guide me please to install and run MMPBSA in Gromacs 2024.1, I have found which is a version of 2021, will that work on Gromacs 24? Guide me please… --- ## [GROMACS SYCL for Intel GPU support](https://gromacs.bioexcel.eu/t/gromacs-sycl-for-intel-gpu-support/9715)
**Author:** [@UserMIR1](https://gromacs.bioexcel.eu/u/UserMIR1)\ **Replies:** 4\ **Last updated:** [July 26, 2024, 12:11pm UTC](https://gromacs.bioexcel.eu/t/gromacs-sycl-for-intel-gpu-support/9715 "2024-07-26T12:11:53Z")
GROMACS version:2024.2 GROMACS modification: Yes/No I recently installed GROMACS with SYCL GPU acceleration for Intel GPUs (UHD graphics 620). I was wondering, is there a command I need to input to run MD simulations u… --- ## [Installation of AMBER ff19SB on GROMACS 2024.1](https://gromacs.bioexcel.eu/t/installation-of-amber-ff19sb-on-gromacs-2024-1/9718)
**Author:** [@carlos\_costa](https://gromacs.bioexcel.eu/u/carlos_costa)\ **Replies:** 3\ **Last updated:** [July 24, 2024, 4:08pm UTC](https://gromacs.bioexcel.eu/t/installation-of-amber-ff19sb-on-gromacs-2024-1/9718 "2024-07-24T16:08:30Z")
GROMACS version: 2024.1 GROMACS modification: No Hello, I want to install the AMBER ff19SB force field on GROMACS 2024.1. I am running Ubuntu 22.04. Is there a straightforward way to install it? Thank you in advance. … --- ## ["'automake-1.15' is probably too old." error when trying to install](https://gromacs.bioexcel.eu/t/automake-1-15-is-probably-too-old-error-when-trying-to-install/9609)
**Author:** [@mpotasky](https://gromacs.bioexcel.eu/u/mpotasky)\ **Replies:** 1\ **Last updated:** [July 16, 2024, 7:55pm UTC](https://gromacs.bioexcel.eu/t/automake-1-15-is-probably-too-old-error-when-trying-to-install/9609 "2024-07-16T19:55:22Z")
GROMACS version: 2024.2 GROMACS modification: No Operating system: macOS 14.0 Sonoma (M1 chip) I am trying to install GROMACS, and am getting an error when I run make that says WARNING: 'automake-1.15' is missing on … --- ## [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… --- ## [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… --- ## [After installation](https://gromacs.bioexcel.eu/t/after-installation/8789)
**Author:** [@sidman](https://gromacs.bioexcel.eu/u/sidman)\ **Replies:** 0\ **Last updated:** [April 4, 2024, 4:28pm UTC](https://gromacs.bioexcel.eu/t/after-installation/8789 "2024-04-04T16:28:49Z")
Hi Everyone, I installed gromacs with the above installations/support. I am not sure about what sense to make out of the C Compiler Flags, C++ Compiler flags. Versions used while installing gcc = 9, g++ = 11. Could … --- ## [NbnxmSetupTest.CanCreateNbnxmGPU error during 2024 build](https://gromacs.bioexcel.eu/t/nbnxmsetuptest-cancreatenbnxmgpu-error-during-2024-build/8406)
**Author:** [@RomanS](https://gromacs.bioexcel.eu/u/RomanS)\ **Replies:** 5\ **Last updated:** [March 25, 2024, 11:35am UTC](https://gromacs.bioexcel.eu/t/nbnxmsetuptest-cancreatenbnxmgpu-error-during-2024-build/8406 "2024-03-25T11:35:08Z")
GROMACS version: 2024 GROMACS modification: No While building the 2024 release with CUDA 11.7, I got the following error: \[ RUN \] NbnxmSetupTest.CanCreateNbnxmGPU Program: nblib-setup-test, version 2024 S… --- ## [Adding new Vendor](https://gromacs.bioexcel.eu/t/adding-new-vendor/8624)
**Author:** [@boaasj](https://gromacs.bioexcel.eu/u/boaasj)\ **Replies:** 2\ **Last updated:** [March 18, 2024, 5:32pm UTC](https://gromacs.bioexcel.eu/t/adding-new-vendor/8624 "2024-03-18T17:32:53Z")
GROMACS version:2024.1 GROMACS modification: Yes/No Here post your question I’m looking to integrate a new vendor accelerator with my setup, which utilizes the POCL runtime environment for OpenCL kernel computation. C… --- ## [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… --- ## [Persistent Issue: GROMACS Installation Troubles](https://gromacs.bioexcel.eu/t/persistent-issue-gromacs-installation-troubles/8396)
**Author:** [@nabilnour](https://gromacs.bioexcel.eu/u/nabilnour)\ **Replies:** 2\ **Last updated:** [March 4, 2024, 8:07pm UTC](https://gromacs.bioexcel.eu/t/persistent-issue-gromacs-installation-troubles/8396 "2024-03-04T20:07:40Z")
Despite multiple reinstallations, I consistently face a recurring problem with GROMACS installation. The gmx command is not recognized after each reboot of my laptop. I’ve checked the installation directory and ensured p… --- ## [Docker of GROMACS 2023 or 2024](https://gromacs.bioexcel.eu/t/docker-of-gromacs-2023-or-2024/8176)
**Author:** [@itamar](https://gromacs.bioexcel.eu/u/itamar)\ **Replies:** 0\ **Last updated:** [January 30, 2024, 10:00am UTC](https://gromacs.bioexcel.eu/t/docker-of-gromacs-2023-or-2024/8176 "2024-01-30T10:00:39Z")
Hi all, At the BGU we wish to use GROMACS 2023 or 2024. I wonder if there is a new docker, as the latest we found was 2022.2. Thanks in advance, Itamar --- ## [How do you know if the GROMACS-CP2K is working?](https://gromacs.bioexcel.eu/t/how-do-you-know-if-the-gromacs-cp2k-is-working/8161)
**Author:** [@Noob](https://gromacs.bioexcel.eu/u/Noob)\ **Replies:** 0\ **Last updated:** [January 28, 2024, 6:43am UTC](https://gromacs.bioexcel.eu/t/how-do-you-know-if-the-gromacs-cp2k-is-working/8161 "2024-01-28T06:43:12Z")
GROMACS version: 2023.2 GROMACS modification: No I have been trying to build GROMACS with CP2K, I figured out how to install the CP2K package from github, used this cmake, cmake .. -DGMX\_BUILD\_OWN\_FFTW=ON -DREGRESSION… --- ## [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… --- ## [Error in compiling intel gpu with gromacs](https://gromacs.bioexcel.eu/t/error-in-compiling-intel-gpu-with-gromacs/7564)
**Author:** [@Ashutosh](https://gromacs.bioexcel.eu/u/Ashutosh)\ **Replies:** 5\ **Last updated:** [November 20, 2023, 4:34pm UTC](https://gromacs.bioexcel.eu/t/error-in-compiling-intel-gpu-with-gromacs/7564 "2023-11-20T16:34:37Z")
after success installing Intel oneAPI DPC++ and added environment by running it i have runned the following command cmake … -DCMAKE\_C\_COMPILER=icx -DCMAKE\_CXX\_COMPILER=icpx -DGMX\_GPU=SYCL and this error occured i a… --- ## [I am trying to compile GROMACS with both GPU acceleration and double precision](https://gromacs.bioexcel.eu/t/i-am-trying-to-compile-gromacs-with-both-gpu-acceleration-and-double-precision/2637)
**Author:** [@Jin\_Seol](https://gromacs.bioexcel.eu/u/Jin_Seol)\ **Replies:** 8\ **Last updated:** [November 6, 2023, 10:53am UTC](https://gromacs.bioexcel.eu/t/i-am-trying-to-compile-gromacs-with-both-gpu-acceleration-and-double-precision/2637 "2023-11-06T10:53:43Z")
GROMACS version: 2016.4 GROMACS modification: No Hello everyone, I built GROMACS with CUDA support(NVIDIA GeForce GTX 1060) and have used since February 2018. And I am trying to switch to double precision from single … --- ## [Unable to build with cuFFTMp](https://gromacs.bioexcel.eu/t/unable-to-build-with-cufftmp/7108)
**Author:** [@RomanS](https://gromacs.bioexcel.eu/u/RomanS)\ **Replies:** 14\ **Last updated:** [October 31, 2023, 5:02pm UTC](https://gromacs.bioexcel.eu/t/unable-to-build-with-cufftmp/7108 "2023-10-31T17:02:07Z")
GROMACS version: 2023 GROMACS modification: No I am following the instructions here for building GROMACS with support for decomposing PME work across multiple GPUs, but the resulting version is unable to do so. As inst… [Next page](https://gromacs.bioexcel.eu/tag/installation/40.md?match_all_tags=true&page=1&tags%5B%5D=installation)