# Compiling gromacs-2023.2 on MS azure cluster

**URL:** https://gromacs.bioexcel.eu/t/compiling-gromacs-2023-2-on-ms-azure-cluster/6845
**Category:** User discussions
**Created:** [July 16, 2023, 7:52am UTC](https://gromacs.bioexcel.eu/t/compiling-gromacs-2023-2-on-ms-azure-cluster/6845 "2023-07-16T07:52:45Z")
**Posts on this page:** 2
**Page:** 1

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### Author: ![michael.brunsteiner](https://avatars.discourse-cdn.com/v4/letter/m/7cd45c/32.png) [@michael.brunsteiner](https://gromacs.bioexcel.eu/u/michael.brunsteiner)
#### Post date: [July 16, 2023, 7:52am UTC](https://gromacs.bioexcel.eu/t/compiling-gromacs-2023-2-on-ms-azure-cluster/6845/1 "2023-07-16T07:52:45Z")

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GROMACS version: 2023.2  
GROMACS modification: No

Hi,  
I just tried to install gmx 2023.3 on an MS azure cluster instance, as in:  
cmake … -DGMX\_BUILD\_OWN\_FFTW=ON -DGMX\_GPU=CUDA -DCMAKE\_INSTALL\_PREFIX=/datadrive/local/gromacs-2023.2-bin

what I get is the error msg included below.  
Any help would be highly appreciated!  
cheers  
Michael

CMake Error: The following variables are used in this project, but they are set to NOTFOUND.  
Please set them or make sure they are set and tested correctly in the CMake files:  
CUDA\_cufft\_LIBRARY (ADVANCED)  
linked by target “testutils” in directory /datadrive/local/gromacs-2023.2/src/testutils  
linked by target “libgromacs” in directory /datadrive/local/gromacs-2023.2/src/gromacs

CMake Warning at /datadrive/local/cmake-3.27.0-rc5-linux-x86\_64/share/cmake-3.27/Modules/FindCUDA.cmake:2012 (add\_library):  
Cannot generate a safe runtime search path for target libgromacs because  
files in some directories may conflict with libraries in implicit  
directories:

```
runtime library [libgomp.so.1] in /usr/lib/gcc/x86_64-linux-gnu/9 may be hidden by files in:
  /opt/nvidia/hpc_sdk/Linux_x86_64/22.3/compilers/lib

```

Some of these libraries may not be found correctly.  
Call Stack (most recent call first):  
cmake/gmxManageNvccConfig.cmake:314 (cuda\_add\_library)  
src/gromacs/CMakeLists.txt:180 (gmx\_cuda\_add\_library)

the installed nvidia driver is: 470.103.01  
CUDA Version: 11.4

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<div class="post-metadata">

### Author: ![pszilard](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/pszilard/32/21_2.png) [@pszilard](https://gromacs.bioexcel.eu/u/pszilard)
#### Post date: [July 25, 2023, 1:40pm UTC](https://gromacs.bioexcel.eu/t/compiling-gromacs-2023-2-on-ms-azure-cluster/6845/2 "2023-07-25T13:40:26Z")

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Hi,

It appears that you are trying to to use the NVIDIA HPC SDK which is not officially supported in the current release (as a compiler). Can you try to use a standalone CUDA toolkit instead?

Cheers,  
Szilárd