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:
> Dear Amber experts,
>
> I have problems compiling ambertools 25 and pmemd 24 on my machine with
> openSUSE Leap 15.6 and an RTX A5000 GPU. I am aware that Amber 26 might
> come soon, but I wanted to make a final version of Amber 25.
>
> There were no issues the last time I did this on the same machine, in
> August 2025, with patchlevel 02 of both programs.
>
> More specifically:
>
> In ambertools25_src/build: after ./run_cmake with -DMPI=TRUE, make install
> fails somewhere in the context of mpi4py - see below (make -i runs through,
> probably with something missing…):
>
>
>
> ----------
> …
> copying src/mpi4py/util/dtlib.pyi ->
> /ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/build/AmberTools/src/mpi4py-3.1.4/CMakeFiles/mpi4py-build/lib.linux-x86_64-cpython-312/mpi4py/util
> running build_clib
> Traceback (most recent call last):
> File
> "/ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/AmberTools/src/mpi4py-3.1.4/setup.py",
> line 642, in <module>
> main()
> File
> "/ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/AmberTools/src/mpi4py-3.1.4/setup.py",
> line 639, in main
> run_setup()
> File
> "/ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/AmberTools/src/mpi4py-3.1.4/setup.py",
> line 490, in run_setup
> setup(
> File
> "/ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/AmberTools/src/mpi4py-3.1.4/conf/mpidistutils.py",
> line 508, in setup
> return fcn_setup(**attrs)
> ^^^^^^^^^^^^^^^^^^
> File
> "/ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/build/CMakeFiles/miniconda/install/lib/python3.12/site-packages/setuptools/__init__.py",
> line 117, in setup
> return distutils.core.setup(**attrs) # type: ignore[return-value]
> ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
> File
> "/ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/build/CMakeFiles/miniconda/install/lib/python3.12/site-packages/setuptools/_distutils/core.py",
> line 186, in setup
> return run_commands(dist)
> ^^^^^^^^^^^^^^^^^^
> File
> "/ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/build/CMakeFiles/miniconda/install/lib/python3.12/site-packages/setuptools/_distutils/core.py",
> line 202, in run_commands
> dist.run_commands()
> File
> "/ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/build/CMakeFiles/miniconda/install/lib/python3.12/site-packages/setuptools/_distutils/dist.py",
> line 1000, in run_commands
> self.run_command(cmd)
> File
> "/ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/build/CMakeFiles/miniconda/install/lib/python3.12/site-packages/setuptools/dist.py",
> line 1107, in run_command
> super().run_command(command)
> File
> "/ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/build/CMakeFiles/miniconda/install/lib/python3.12/site-packages/setuptools/_distutils/dist.py",
> line 1019, in run_command
> cmd_obj.run()
> File
> "/ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/build/CMakeFiles/miniconda/install/lib/python3.12/site-packages/setuptools/_distutils/command/build.py",
> line 135, in run
> self.run_command(cmd_name)
> File
> "/ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/build/CMakeFiles/miniconda/install/lib/python3.12/site-packages/setuptools/_distutils/cmd.py",
> line 341, in run_command
> self.distribution.run_command(command)
> File
> "/ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/build/CMakeFiles/miniconda/install/lib/python3.12/site-packages/setuptools/dist.py",
> line 1107, in run_command
> super().run_command(command)
> File
> "/ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/build/CMakeFiles/miniconda/install/lib/python3.12/site-packages/setuptools/_distutils/dist.py",
> line 1019, in run_command
> cmd_obj.run()
> File
> "/ccc/SOFT/Amber/amber25_2026-04/ambertools25_src/AmberTools/src/mpi4py-3.1.4/conf/mpidistutils.py",
> line 946, in run
> self.compiler = new_compiler(compiler=self.compiler,
> ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
> TypeError: new_compiler() got an unexpected keyword argument 'dry_run'
> make[2]: ***
> [AmberTools/src/mpi4py-3.1.4/CMakeFiles/mpi4py.dir/build.make:203:
> AmberTools/src/mpi4py-3.1.4/CMakeFiles/mpi4py-build/mpi4py-build.stamp]
> Error 1
> make[1]: *** [CMakeFiles/Makefile2:3426:
> AmberTools/src/mpi4py-3.1.4/CMakeFiles/mpi4py.dir/all] Error 2
> make: *** [Makefile:156: all] Error 2
> --------------
>
>
>
> 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
>
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Received on Thu Apr 23 2026 - 09:00:02 PDT
