Added CP2K related options to CMake files

[alexxy/gromacs.git] / docs / install-guide / index.rst

diff --git a/docs/install-guide/index.rst b/docs/install-guide/index.rst
index 27859f51f7d955ce66740c64a07ec2a7db4acd2d..45c9e1ac950665aad2d40eff8381f300feda287e 100644 (file)
--- a/docs/install-guide/index.rst
+++ b/docs/install-guide/index.rst
@@ -876,6 +876,54 @@ double-precision version of |Gromacs| compiled with MPI support:
 
 * ``-DGMX_DOUBLE=ON -DGMX_MPI -DGMX_MIMIC=ON``
 
+.. _installing with CP2K:
+
+Building with CP2K QM/MM support
+~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+
+CP2K QM/MM interface integration will require linking against libcp2k
+library, that incorporates CP2K functionality into |Gromacs|. 
+
+1. Download, compile and install CP2K (version 8.1 or higher is required).
+CP2K latest distribution can be downloaded `here <https://github.com/cp2k/cp2k/releases/>`_.
+For CP2K specific instructions please `follow <https://github.com/cp2k/cp2k/blob/master/INSTALL.md>`_.
+You can also check instructions on the `oficial CP2K web-page <https://www.cp2k.org/howto>`_.
+
+2. Make :file:`libcp2k.a` library by executing the following command::
+    make ARCH=<your arch file> VERSION=<your version like psmp> libcp2k
+
+The library archive (*e.g.* :file:`libcp2k.a`) should appear in the :file:`{<cp2k dir>}/lib/{<arch>}/{<version>}/` directory.
+
+3. Configure |Gromacs| with :command:`cmake`, adding the following flags.
+
+Build should be static:
+* ``-DBUILD_SHARED_LIBS=OFF -DGMXAPI=OFF -DGMX_INSTALL_NBLIB_API=OFF``
+
+Double precision in general is better than single for QM/MM 
+(however both options are viable):
+* ``-DGMX_DOUBLE=ON``
+
+FFT, BLAS and LAPACK libraries should be the same between CP2K and |Gromacs|.
+Use the following flags to do so:
+
+* ``-DGMX_FFT_LIBRARY=<your library like fftw3> -DFFTWF_LIBRARY=<path to library> -DFFTWF_INCLUDE_DIR=<path to directory with headers>``
+* ``-DGMX_BLAS_USER=<path to your BLAS>`` 
+* ``-DGMX_LAPACK_USER=<path to your LAPACK>``
+
+4. Compilation of QM/MM interface is controled by the following flags.
+
+``-DGMX_CP2K=ON``
+    Activates QM/MM interface compilation
+``-DCP2K_DIR="<path to cp2k>/lib/local/psmp``
+    Directory with libcp2k.a library
+``-DCP2K_LINKER_FLAGS="<combination of LDFLAGS and LIBS>"``
+    Other libraries used by CP2K. Typically that should be combination 
+    of LDFLAGS and LIBS from the ARCH file used for CP2K compilation.
+    Sometimes ARCH file could have several lines defining LDFLAGS and LIBS
+    or even split one line into several using "\". In that case all of them
+    should be concatenated into one long string without any extra slashes 
+    or quotes.
+
 .. _suffixes:
 
 Changing the names of |Gromacs| binaries and libraries