# Gromacs Installation with GPU

**URL:** <https://gromacs.bioexcel.eu/t/gromacs-installation-with-gpu/630>\
**Category:** User discussions\
**Created:** [August 6, 2020, 6:35pm UTC](https://gromacs.bioexcel.eu/t/gromacs-installation-with-gpu/630 "2020-08-06T18:35:03Z")\
**Posts on this page:** 2\
**Page:** 1

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**Author:** ![prem](https://avatars.discourse-cdn.com/v4/letter/p/8797f3/32.png) [@prem](https://gromacs.bioexcel.eu/u/prem)\
**Post date:** [August 6, 2020, 6:35pm UTC](https://gromacs.bioexcel.eu/t/gromacs-installation-with-gpu/630/1 "2020-08-06T18:35:03Z")

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GROMACS version:2019-6  
GROMACS modification: Yes/No  
I have nvidia 1080ti 11GB GPU, i7 8700k 6 core processor. I have installed cuda toolkit and cmake but I am unable to install gromacs. I am getting error …

CMake Error at cmake/gmxManageNvccConfig.cmake:192 (message):  
NVCC/C++ compiler combination does not seem to be supported. CUDA  
frequently does not support the latest versions of the host compiler, so  
you might want to try an earlier C++ compiler version and make sure your  
CUDA compiler and driver are as recent as possible.  
Call Stack (most recent call first):  
cmake/gmxManageGPU.cmake:204 (include)  
CMakeLists.txt:590 (gmx\_gpu\_setup)

Kindly provide solution step by step method for GROMACS installation.

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<div class="post-metadata">

**Author:** ![Subin](https://avatars.discourse-cdn.com/v4/letter/s/58956e/32.png) [@Subin](https://gromacs.bioexcel.eu/u/Subin)\
**Post date:** [August 7, 2020, 7:10pm UTC](https://gromacs.bioexcel.eu/t/gromacs-installation-with-gpu/630/2 "2020-08-07T19:10:49Z")

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> [@prem](#):
>
> 1080ti 11GB GPU, i7 8700k 6 core processor. I have installed cuda toolkit and cmake but I am unable to install gromacs. I am getting error …
> 
> CMake Error at cmake/gmxManageNvccConfig.cmake:192 (message):  
> NVCC/C++ compiler combination does not seem to be supported. CUDA  
> frequently does not support the latest versions of the host compiler, so  
> you might want to try an earlier C++ compiler version and make sure your  
> CUDA compiler and driver are as recent as possible.  
> Call Stack (most recent call first):  
> cmake/gmxManageGPU.cmake:204 (include)  
> CMakeLists.txt:590 (gmx\_gpu\_setup)

What is your CUDA version? Gromacs doesn’t support CUDA 11 yet. See this thread:

> [@All atoms have same residue number](https://gromacs.bioexcel.eu/t/all-atoms-have-same-residue-number/610):
>
> GROMACS version:2020.3 GROMACS modification: No Here post your question Hi all, When I minimized my system with gromacs2020.3, every atom in the output gro file has the same (=1) residue number. This caused some problems when I use mdtraj for analysis. My guess is that the renumbering is because I use position restraints on part of the system via restrained.itp. But this was not a problem with gromacs 2019.6 where only atoms in restrained.itp had the same residue number. Is there some fix t…