Dear Matt, All,
Many thanks for pointing this out.
In the second part of my mail I had described a problem that occurs when
I run ./run_cmake in pmemd24_src/build with -DMPI=FALSE -DCUDA=TRUE .
Any suggestions to solve this would also be very much appreciated.
Many thanks and best wishes,
Frank
On 4/23/26 17:46, Matt Thompson wrote:
> You're probably using SetupTools 81+ which removed that keyword. It
> was released in February and Miniconda probably pulls it down. Try
> downgrading to 80.x
>
> https://setuptools.pypa.io/en/stable/history.html#v81-0-0
>
> Matt
>
> On Thu, Apr 23, 2026 at 9:01 AM Beierlein, Frank via AMBER
> <amber.ambermd.org> wrote:
>
> ...
>
>
> The other problem that I have is in pmemd24_src/build, when
> running ./run_cmake with -DMPI=FALSE -DCUDA=TRUE .
>
> $CUDA_HOME points to cuda-12.8:
>
> 3:16pm[ccc068]/build>echo $CUDA_HOME/
> /usr/local/cuda/
> 3:17pm[ccc068]/build>ll /usr/local/cuda
> lrwxrwxrwx 1 root root 22 Nov 15 2021 /usr/local/cuda ->
> /etc/alternatives/cuda
> 3:17pm[ccc068]/build>ll /etc/alternatives/cuda
> lrwxrwxrwx 1 root root 20 Apr 21 17:32 /etc/alternatives/cuda ->
> /usr/local/cuda-12.8
>
> When running ./cmake_run , the highest CUDA version available on
> the system is found, not the one defined in $CUDA_HOME:
>
>
>
>
> --------------
> --
> **************************************************************************
> -- Starting configuration of Amber version 24.0.0...
> -- CMake Version: 3.28.3
> -- For how to use this build system, please read this wiki:
> -- http://ambermd.org/pmwiki/pmwiki.php/Main/CMake
> -- For a list of important CMake variables, check here:
> -- http://ambermd.org/pmwiki/pmwiki.php/Main/CMake-Common-Options
> --
> **************************************************************************
> -- Amber source found, building AmberTools and Amber
> CMake Warning (dev) at cmake/CudaConfig.cmake:12 (find_package):
> Policy CMP0146 is not set: The FindCUDA module is removed. Run
> "cmake
> --help-policy CMP0146" for policy details. Use the cmake_policy
> command to
> set the policy and suppress this warning.
>
> Call Stack (most recent call first):
> CMakeLists.txt:129 (include)
> This warning is for project developers. Use -Wno-dev to suppress it.
>
> -- CUDA version 13.0 detected
> CMake Error at cmake/CudaConfig.cmake:83 (message):
> Error: Untested CUDA version. AMBER currently requires CUDA
> version >= 7.5
> and < 12.9.
> Call Stack (most recent call first):
> CMakeLists.txt:129 (include)
>
>
> -- Configuring incomplete, errors occurred!
>
> If errors are reported, search for 'CMake Error' in the cmake.log
> file.
>
> If the cmake build report looks OK, you should now do the following:
>
> make install
> source /ccc/SOFT/Amber/amber25_2026-04/amber24/amber.sh
>
> Consider adding the last line to your login startup script, e.g.
> ~/.bashrc
> -------------
>
>
>
>
> Any help would be greatly appreciated!
>
> Many thanks and best wishes,
> Frank
>
>
> --
> Dr. Frank Beierlein
>
> Friedrich-Alexander-Universitaet Erlangen-Nuernberg (FAU)
> Zentrum für Nationales Hochleistungsrechnen (NHR.FAU)
> Computer-Chemie-Centrum (CCC)
> Naegelsbachstr. 25, Room 2.109
> 91052 Erlangen, Deutschland/Germany
> Tel. +49(0)-9131-85 20415 / +49(0)-9131-85 89914
>
> frank.beierlein.fau.de
>
> https://chemistry.nat.fau.eu/beierlein
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Dr. Frank Beierlein
Friedrich-Alexander-Universitaet Erlangen-Nuernberg (FAU)
Zentrum fuer Nationales Hochleistungsrechnen (NHR.FAU)
Computer-Chemie-Centrum (CCC)
Naegelsbachstr. 25, Room 2.109
91052 Erlangen, Deutschland/Germany
Tel. +49(0)-9131-85 20415 / +49(0)-9131-85 89914
frank.beierlein.fau.de
https://chemistry.nat.fau.eu/beierlein
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Received on Tue Apr 28 2026 - 07:00:03 PDT
