cp2k 2.6.0 compilation on cygwin

brhr iwao.... at gmail.com
Fri Mar 13 13:30:30 UTC 2015



The problem was settled.

I had used the archiver of Lhaplus which is very popular in Japan to unpack 

Additional directories named PaxHeaders.XXXX and files were generated in 
the unpacked cp2k-2.6.0 directory and its subdirectories, these files 
seemed to be responsible for the compilation failure of cp2k 2.6.0. 


Instead of using Lhaplus, I used Cygwin command to unpack tar.bz2.

tar -xvf cp2k-2.6.0.tar.bz2


I made a definition file which named Cygwin-i686-gfortran-noflag.sopt as 


CC       = cc

CPP     = 

FC       = gfortran

LD       = gfortran

AR       = ar -r



FCFLAGS  = -O2 -ffast-math -funroll-loops -ftree-vectorize -ffree-form 


LIBS     =  -llapack -lblas


,which is almost identical to Cygwin-i686-gfortran.sopt in cp2k-2.5.1/arch 
except absence of -D__FORTRAN and -march=native flags.

-D__FORTRAN may be unnecessary (as I read by an another thread in this 

I removed -march=native to run the cp2k.sopt on Windows PC which Cygwin is 
not installed. 

After I did the following command operation, “make 
ARCH=Cygwin-i686-gfortran-noflag VERSION=sopt”, cp2k.sopt and other sopts 
were generated in exe directory. The cp2k.sopt seems to work fine.

> Regards.
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