If you don't have it already, you need an X11 server. 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
To unpack the archive files type the command given below
tar -xvf cp2k-2.6.2.tar.bz2
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-2.6.2/exe directory, then compilation is successfully done.