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README_FOR_USERS.md

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Toolchain script usage

Options

To use the CP2K toolchain installer, you may want to first follow the instructions given in installer help message:

> ./install_cp2k_toolchain.sh --help

Basic usage

If you are new to CP2K, and want a basic CP2K binary, then just calling

> ./install_cp2k_toolchain.sh

may be enough. This will use your system gcc, and mpi library (if existing) and build libint, libxc, fftw and openblas (MKL will be used instead if MKLROOT env variable is found) from scratch, and give you a set of arch files that allow you to compile CP2K.

Complete toolchain build

For a complete toolchain build, with everything installed from scratch, use:

> ./install_cp2k_toolchain.sh --install-all
Package settings

One can then change settings for some packages, by setting --with-PKG options after the --install-all option. e.g.:

> ./install_CP2K_toolchain.sh --install-all --with-mkl=system

will set the script to look for a system MKL library to link, while compile other packages from scratch.

MPI implementation choice

If you do not have a MPI installation, by default the --install-all option will install MPICH for you. You can change this default behavior by setting --mpi-mode after the --install-all option.

Trouble Shooting

Below are solutions to some of the common problems you may encounter when running this script.

The script terminated with an error message while installing a particular package.

Look at the error message. If it does not indicate the reason for failure then it is likely that some error occurred during compilation of the package. You can look at the compiler log in the file make.log in the source directory of the package in ./build.

One of the causes on some systems may be the fact that too many parallel make processes were initiated. By default the script tries to use all of the processors on you node. You can override this behavior using -j option.

The script failed at a tarball downloading stage

Try run again with --no-check-certificate option. See the help section for this option for details.

I have loaded libraries using module load XYZ, but --with-XYZ=system cannot find the XYZ library

The installation script in "system" mode will try to find a library in the following system PATHS: LD_LIBRARY_PATH, LD_RUN_PATH, LIBRARY_PATH, /usr/local/lib64, /usr/local/lib, /usr/lib64, /usr/lib.

For MKL libraries, the installation script will try to look for MKLROOT environment variable.

You can use:

> module show XYZ

to see exactly what happens when the module XYZ is loaded into your system. Sometimes a module will define its own PATHS and environment variables that is not in the default installation script search path. And as a result the given library will likely not be found.

The simplest solution is perhaps to find where the root installation directory of the library or package is, and then use --with-XYZ=/some/location/to/XYZ to tell the script exactly where to look for the library.