I have downloaded gromacs 2020.2 source code, with visual studio, cmake and intel mkl.
I suppose the next step is to configure? Really need help with this part as i dont know what im doing and how to select the right directories.
Through CMake GUI, ive attempted to configure, and it gave many red messages so ive looked through each one.
The part im confused with is choosing the right directories in mkl.
I got an error message below:
COuld anyone kindly help me with the installation?
Your MKL include dir looks a bit suspicious - does it work if you use mkl instead of clang in the path, along the lines of
C:\Program Files...\compilers... \windows\mkl\include
Atomic operations not found
Looking for DftiCreateDescriptor
CMake Error at C:/My Software/gromacs-2020.2/build/CMakeFiles/CMakeTmp/CMakeLists.txt:18 (target_link_libraries):
Syntax error in cmake code at
C:/My Software/gromacs-2020.2/build/CMakeFiles/CMakeTmp/CMakeLists.txt:18
when parsing string
C:\Program Files (x86)\IntelSWTools\compilers_and_libraries_2020.1.216\windows\mkl\lib\intel64_win
Invalid character escape ‘\P’.
CMake Error at C:/Program Files/CMake/share/cmake-3.18/Modules/CheckFunctionExists.cmake:90 (try_compile):
Failed to configure test project build system.
Call Stack (most recent call first):
cmake/gmxManageFFTLibraries.cmake:164 (check_function_exists)
CMakeLists.txt:715 (include)
Got this error. Im not sure if im even selecting the right folder. Here’s the overview of the folder list.
Now, this sounds more like CMAKE not liking the windows \ in filenames. We also used to have trouble with spaces in filenames.
You can try entering the mkl path without \ but / instead.
Oh i see… you mean simply replacing \ with / and no other changes?
UPDATE:
Seems like a bigger error?
Atomic operations not found
Looking for DftiCreateDescriptor
WARNING: Target “cmTC_da0cf” requests linking to directory “C:/Program Files (x86)/IntelSWTools/compilers_and_libraries_2020.1.216/windows/mkl/lib/intel64_win”. Targets may link only to libraries. CMake is dropping the item.
WARNING: Target “cmTC_da0cf” requests linking to directory “C:/Program Files (x86)/IntelSWTools/compilers_and_libraries_2020.1.216/windows/mkl/lib/intel64_win”. Targets may link only to libraries. CMake is dropping the item.
WARNING: Target “cmTC_da0cf” requests linking to directory “C:/Program Files (x86)/IntelSWTools/compilers_and_libraries_2020.1.216/windows/mkl/lib/intel64_win”. Targets may link only to libraries. CMake is dropping the item.
WARNING: Target “cmTC_da0cf” requests linking to directory “C:/Program Files (x86)/IntelSWTools/compilers_and_libraries_2020.1.216/windows/mkl/lib/intel64_win”. Targets may link only to libraries. CMake is dropping the item.
Looking for DftiCreateDescriptor - not found
CMake Error at cmake/gmxManageFFTLibraries.cmake:173 (message):
Linking with MKL was requested, but was not successful: The include path to
mkl.h in MKL_INCLUDE_DIR, and the link libraries in
MKL_LIBRARIES=C:/Program Files
(x86)/IntelSWTools/compilers_and_libraries_2020.1.216/windows/mkl/lib/intel64_win
need to match what the MKL documentation says you need for your system: Use
full paths to library files, in the right order, and separated by
semicolons.
Call Stack (most recent call first):
CMakeLists.txt:715 (include)
Configuring incomplete, errors occurred!
See also “C:/My Software/gromacs-2020.2/build/CMakeFiles/CMakeOutput.log”.
See also “C:/My Software/gromacs-2020.2/build/CMakeFiles/CMakeError.log”.
Came across this youtube tutorial and i followed its description exactly to key in mkl directories. Together with some instructions from http://cdlc.cau.ac.kr/Gromacs/966
Got my gromacs 2020.2 working fine!
Although at the back of my head im wondering if all is well…
Gromacs version printed correctly, next up would be to monitor the runs i suppose?