E
On Thu, 23 Apr 2026, 16:50 Matt Thompson via AMBER, <amber.ambermd.org>
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:
>
> > 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 Fri Apr 24 2026 - 09:30:02 PDT
