[CP2K-user] cp2k 7.1 compilation on Cygwin

Ryan Kingsbury RKing... at lbl.gov
Thu Mar 26 16:39:04 UTC 2020

After further research, I don't think it's possible to compile with CUDA 
under Cygwin. Can anyone confirm?

My understanding is that the Windows CUDA compiler nvcc MUST use the 
Microsoft c++ compiler (cl.exe) (see installation guide 
and there is no support for gcc. My understanding is also that parts of the 
cp2k build system require gcc and it would not be easy to port them to 

Instead, I want to try cross-compiling cp2k in a linux environment (Ubuntu 
WSL) using MinGW64. Has anyone tried this before, or is anyone aware of any 
reasons why this shouldn't work? 


On Tuesday, March 17, 2020 at 1:46:00 PM UTC-7, Ryan Kingsbury wrote:
> Thank you! Removing the -ffast-math flag, I was able to compile both 
> serial and parallel (.sopt and .ssmp) versions on Windows 10 via Cygwin. 
> The next step is to add CUDA support.
> On Tuesday, March 17, 2020 at 4:01:52 AM UTC-7, brhr wrote:
>> Dear Ryan,
>> The -ffast-math flag is no longer supported for recent versions as you 
>> can see.
>> I've removed the flag from a arch file 
>> <https://github.com/brhr-iwao/CP2K_for_Windows/blob/master/Cygwin-i686-gfortran-FFTW3-LIBINT2-SIRIUS.sopt> 
>> for recent versions of cp2k, as shown in my github 
>> <https://github.com/brhr-iwao/CP2K_for_Windows>.
>> It also should be removed from the example 
>> <https://www.cp2k.org/howto:compile_on_windows_with_cygwin#compilation_with_cygwin> 
>> arch in cp2k HOWTOs...
>> Regards,
>> Aoyama Iwao 
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