[AMBER] Install Amber22

From: ABDELATIF MESSAOUDI via AMBER <amber.ambermd.org>
Date: Sat, 28 Jan 2023 10:32:41 +0100

Dear AMBER users,

I am trying to install AMBER22 in parallel in one computer (CPU Model 11th
Gen Intel(R) Core(TM) i9-11900K . 3.50GHz . I am getting the error :

~/amber22_src/AmberTools/src# ./configure_mpich gnu

checking for Fortran 77 flag for library directories... -L

checking whether Fortran 77 compiler processes .F files with C
preprocessor... yes

checking whether gfortran allows mismatched arguments... no

configure: error: The Fortran compiler gfortran will not compile files that

the same routine with arguments of different types.

MPICH configure failed, returning 1

I have tried to install Amber22 with cuda in same computer (CPU Model 11th
Gen Intel(R) Core(TM) i9-11900K . 3.50GHz . I am getting the:

root.lcmvar:/home/lcmvar/SOFT/amber22_src/build# ./run_cmake

-- Starting configuration of Amber version 22.0.0...
-- CMake Version: 3.22.1
-- 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
(found version "9.1")
CMake Error at cmake/CudaConfig.cmake:15 (message):
You turned on CUDA, but it was not found. Please set the
CUDA_TOOLKIT_ROOT_DIR option to your CUDA install directory.
Call Stack (most recent call first):
CMakeLists.txt:120 (include)
-- Configuring incomplete, errors occurred!
See also "/home/lcmvar/SOFT/amber22_src/build/CMakeFiles/CMakeOutput.log".
See also "/home/lcmvar/SOFT/amber22_src/build/CMakeFiles/CMakeError.log".
If the cmake build report looks OK, you should now do the following:
make install
source /home/lcmvar/SOFT/amber22/amber.sh
Consider adding the last line to your login startup script, e.g. ~/.bashrc
Thank you
Abdelatif Messaoudi
LCMVAR, University of Batna1, Algeria
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Received on Sat Jan 28 2023 - 02:00:03 PST
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