This is an old revision of the document!
The current svn version of cp2k is already prepared for compilation with PLUMED and contains all the relevant interface code.
A modified version of PLUMED as well as some test input files can be found at: http://www.cp2k.org/static/downloads/plumed/.
metadyn.c are modified from the official plumed-1.3 release in order to provide additional routines called by cp2k, and a
plumedpatch_cp2k.sh script is added for easy installation.
These files are also provided separately and can simply be copied into an existing plumed distribution.
The following instructions describe how to install/compile PLUMED with cp2k.
get the latest version (newer than Sept. 2014) of cp2k from the svn repository
svn checkout svn://svn.code.sf.net/p/cp2k/code/trunk cp2k-code
unpack the modified plumed-1.3 archive somewhere (the metadyn.c/.h are already updated in that archive)
tar xjfv plumed-1.3.tar.bz2
set the environment variable $plumedir to the root directory of the plumed distribution
change into the cp2k root directory and symlink the plumed/patches/plumedpatch_cp2k.sh there
cd /users/xyz/cp2k-code/cp2k ln -s $plumedir/patches/plumedpatch_cp2k.sh ./
run the plumedpatch_cp2k script with parameter -patch, it should create a subdirectory src-plumed containing a number of cpp files and a plumed.inc
Change into the src-plumed subdirectory; in the file
makefile_for_cp2k change the parameter
OBJDIR to the directory where all the cp2k objects will be built. It should be something like
../obj/Linux-x86-64-gfortran. Also set the
VERSION to e.g.
popt. These variables should march the
ARCH file you will use to build cp2k. The directory
$(OBJDIR)/$(VERSION) has to exist, even before building cp2k, so you might have to create it. You may also have to change other makefile settings depending on your local set-up.
cd src-plumed/ make -f makefile_for_cp2k
Make sure the following lines are present in your
PLUMEDDIR = $(PWD)/../src-plumed PLUMEDINC = $(PLUMEDDIR)/plumed.inc include $(PLUMEDINC) EXTERNAL_OBJECTS=$(OBJ_PLUMED)
-D__PLUMED_CP2K is specified among the
-lstdc++ in the
Compile cp2k [only cp2k, not the other binaries of the package] as usual on your system
make -j ARCH=Linux-x86-64-gfortran-plumed VERSION=popt cp2k
test (e.g. using the provided testinput) and run
To use plumed, insert the following in the FREE_ENERGY section of a cp2k input file:
&METADYN USE_PLUMED .TRUE. PLUMED_INPUT_FILE ./filename.inp &END METADYN