Dear Amber Experts,
I still have problems when trying to run_cmake for prmemd.cuda, as I previously mailed to this list. Upgrading to Amber 26 did not change anything.
The highest version of Cuda that is available on the system ist found, and not the one defined in $CUDA_HOME:
11:24am[ccc068]/build>pwd
/ccc/SOFT/Amber/amber26_2026-05/pmemd26_src/build
11:24am[ccc068]/build>echo $CUDA_HOME/
/usr/local/cuda/
11:24am[ccc068]/build>ll /usr/local/cuda
lrwxrwxrwx 1 root root 22 Nov 15 2021 /usr/local/cuda -> /etc/alternatives/cuda
11:25am[ccc068]/build>ll /etc/alternatives/cuda
lrwxrwxrwx 1 root root 20 May 6 16:29 /etc/alternatives/cuda -> /usr/local/cuda-12.8
11:25am[ccc068]/build>echo $path
/usr/local/cuda/bin /usr/lib64/mpi/gcc/openmpi4/bin /home/local/beierl/.local/bin /home/local/beierl/bin /usr/bin /bin /usr/sbin /sbin /usr/local/bin /usr/lib/mit/bin /usr/lib/mit/sbin /ccc/SOFT/bin
11:25am[ccc068]/build>echo $LD_LIBRARY_PATH
/usr/local/cuda/lib64:/usr/lib64/mpi/gcc/openmpi4/lib64
11:25am[ccc068]/build>./run_cmake |& tee run_cmake_CUDA_fb.log
-- **************************************************************************
-- 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
-- CUDA version 13.0 detected
CMake Error at cmake/CudaConfig.cmake:85 (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/amber26/pmemd26/amber.sh
Consider adding the last line to your login startup script, e.g. ~/.bashrc
Any help would be appreciated very much.
Many thanks and best wishes,
Frank
On 28 Apr 2026, at 15:35, Frank Beierlein <frank.beierlein.fau.de> wrote:
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<mailto: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<mailto:frank.beierlein.fau.de>
https://chemistry.nat.fau.eu/beierlein
_______________________________________________
AMBER mailing list
AMBER.ambermd.org<mailto:AMBER.ambermd.org>
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--
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<mailto:frank.beierlein.fau.de>
https://chemistry.nat.fau.eu/beierlein
--
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
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Received on Fri May 08 2026 - 03:00:02 PDT
