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How to Compile CP2K on Mac OS X
1.Acquiring the code
If you don't have it already, you need an X11 server. on Mac OS X/OSX/macOS Sierra: you need to download and install XQuartz.
After that, go to the Sourceforge website, and download the 2.6.2 version of cp2k.
Using the Mac terminal, go to the directory where cp2k has been downloaded (if it has been downloaded in the Downloads
directory type cd ~/Downloads
).
To unpack the archive files type the command given below
tar -xvf cp2k-2.6.2.tar.bz2
2.Compilation on Mac
An example CP2K ARCH file for a serial build of CP2K on Mac is as follows:
# With GCC 4.9 or later, for gcc and gfortran # libxc is installed in LIBXC_INCLUDE_DIR / LIBXC_LIB_DIR # libint is installed in LIBINT_LIB_DIR CC = gcc CPP = FC = gfortran LD = gfortran AR = ar -r RANLIB = ranlib DFLAGS = -D__NO_STATM_ACCESS -D__ACCELERATE FCFLAGS = -I $(LIBXC_INCLUDE_DIR) -O2 -ffast-math -funroll-loops \ -ftree-vectorize -ffree-form $(DFLAGS) LDFLAGS = $(FCFLAGS) LIBS = -framework Accelerate
Remove the -DLIBXC -DLIBINT flag if you compile CP2K. Save it as Darwin-IntelMacintosh-gfortran.sopt
in the cp2k-2.6.2/arch
directory alongside the other ARCH files.
Launch the Terminal and change the working directory to cp2k-2.6.2/makefiles
. Type make command as follows:
make ARCH=Darwin-IntelMacintosh-gfortran VERSION=sopt
It may take quite a while until a compilation is completed. If you have a multi-core machine you may use e.g. make -j 4
to compile in parallel with 4 tasks.
If you find cp2k.sopt
in cp2k-2.6.2/exe
directory, then compilation is successfully done.