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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 cp2k-2.6.2.tar.bz2.
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.