Mingxuan,
There is no need to roll back your CUDA 12.3 library, I have recently
recompiled AmberTools 23 with CUDA 12.3. It works just fine.
You just need to edit a few files.
First, edit the file cmake/CudaConfig.cmake and change line 76 to read:
elseif((${CUDA_VERSION} VERSION_GREATER_EQUAL 12.0) AND (${CUDA_VERSION}
VERSION_LESS_EQUAL 12.3))
and rebuild.
There will be a few other instances during your build process that exit as
before (I cannot recall off the top of my head which files they emanate
from), and repeat the process of editing the code in the same way (i.e.,
change VERSION_LESS to VERSION_LESS_EQUAL and 12.1 to 12.3).
Cheers,
Todd
On Fri, Nov 10, 2023 at 3:53 AM Mingxuan Jiang via AMBER <amber.ambermd.org>
wrote:
> Dear Sir/Mdm,
>
> I am Ming, a PhD student from CRUKCI, and a user of AMBER for a few years
> now.
>
> Recently, our HPC cluster has upgraded to CUDA-12.3, and I was hoping to
> compile AMBER22. However, when running ./run_cmake,
>
> The following message was received:
>
> Basically, the cuda version is too high on the HPC. What would be the best
> way to resolve this?
>
>
> --
> **************************************************************************
>
> -- Starting configuration of Amber version 22.0.0...
>
> -- CMake Version: 3.20.2
>
> -- 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
>
> -- Looking for pthread.h
>
> -- Looking for pthread.h - found
>
> -- Performing Test CMAKE_HAVE_LIBC_PTHREAD
>
> -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Failed
>
> -- Looking for pthread_create in pthreads
>
> -- Looking for pthread_create in pthreads - not found
>
> -- Looking for pthread_create in pthread
>
> -- Looking for pthread_create in pthread - found
>
> -- Found Threads: TRUE
>
> -- Found CUDA: /usr/local/cuda (found version "12.3")
>
> -- CUDA version 12.3 detected
>
> CMake Error at cmake/CudaConfig.cmake:84 (message):
>
> Error: Untested CUDA version. AMBER currently requires CUDA version >=
> 7.5
>
> and <= 12.1.
>
> Call Stack (most recent call first):
>
> CMakeLists.txt:119 (include)
>
>
>
>
>
> -- Configuring incomplete, errors occurred!
>
> See also
> "/Users/jiang02/new_amber/amber22_src/build/CMakeFiles/CMakeOutput.log".
>
> See also
> "/Users/jiang02/new_amber/amber22_src/build/CMakeFiles/CMakeError.log".
>
>
>
> 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 /Users/jiang02/new_amber/amber22/amber.sh
>
>
>
> Consider adding the last line to your login startup script, e.g. ~/.bashrc
>
>
>
>
>
> Thank you!
>
> Best wishes,
> Mingxuan Jiang
>
> Postgraduate
> Creixell Lab
> CRUK Cambridge Institute
> University of Cambridge
>
> [signature_3624537872] [signature_2211256392]
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Fri Nov 10 2023 - 06:30:02 PST
