[AMBER] amber 20 compilation problem

From: Jordi Bujons <jordi.bujons.iqac.csic.es>
Date: Tue, 1 Dec 2020 19:14:23 +0100

Hello,

 

I am trying to compile amber 20 on a workstation that includes a GTX 3090
GPU. The workstation runs CentOS 8 with cuda 11.1 and Nvidia driver version
455.32.00, and amber20 has been updated with the latest updates as of
December 1. The serial and parallel versions of amber 20 compiled without
errors and ran the corresponding test correctly. However, when I ran the
script <run_cmake> (after modifying it to set the -DCUDA=TRUE flag) to
compile the cuda version, I got the following error:

 

$ ./run_cmake 

--
**************************************************************************
-- Starting configuration of Amber version 20.0.0...
-- CMake Version: 3.11.4
-- 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 11.1 detected
CMake Error at cmake/CudaConfig.cmake:74 (message):
  Error: Unsupported CUDA version.  AMBER requires CUDA version >= 7.5 and
<= 11.0.
 
                                Please upgrade your CUDA installation or
disable building with CUDA.
Call Stack (most recent call first):
  CMakeLists.txt:120 (include)
 
 
which implies that amber20 is not compatible with cuda 11.1. However in the
amber web page there are links to benchmarks of amber 20 that were run on a
system with cuda 11.1.
Is there any way to compile amber20 with cuda 11.1? Any suggestions on how
to do it will be most appreciated.
 
Regards,
 
Jordi
 
 
 
----------------------------------------------------------------------------
----------
Jordi Bujons, PhD
Dept. of Biological Chemistry (QB)
Institute of Advanced Chemistry of Catalonia (IQAC)
National Research Council of Spain (CSIC)
Address: Jordi Girona 18-26, 08034 Barcelona, Spain
Phone:  <tel:%2B34%20934006100%20ext.%201291> +34 934006100 ext. 1291
FAX:  <tel:%2B34%20932045904> +34 932045904
 <mailto:jordi.bujons.iqac.csic.es> jordi.bujons.iqac.csic.es
 <http://www.iqac.csic.es> http://www.iqac.csic.es
 
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Received on Tue Dec 01 2020 - 10:30:02 PST
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