[AMBER] CUDA version for AMBER22

From: Mingxuan Jiang via AMBER <amber.ambermd.org>
Date: Fri, 10 Nov 2023 09:52:55 +0000

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

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Received on Fri Nov 10 2023 - 02:00:02 PST