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How to Compile and Install CP2K with PLUMED


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: The files metadyn.h and metadyn.c are modified from the official plumed-1.3 release in order to provide additional routines called by cp2k, and a 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:// 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

export plumedir=/users/xyz/plumed-1.3       

change into the cp2k root directory and symlink the plumed/patches/ there

cd /users/xyz/cp2k-code/cp2k
ln -s $plumedir/patches/ ./

run the plumedpatch_cp2k script with parameter -patch, it should create a subdirectory src-plumed containing a number of cpp files and a

./ -patch

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 ARCH file:

PLUMEDDIR     =        $(PWD)/../src-plumed
PLUMEDINC     =        $(PLUMEDDIR)/
include $(PLUMEDINC)

-D__PLUMED_CP2K is specified among the DFLAGS and -lstdc++ in the LDFLAGS

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:

     PLUMED_INPUT_FILE ./filename.inp
Every time you want to rebuild cp2k you will have to go through the two-step procedure of making the plumed objects first, and then building cp2k. When running the regtest scripts, be sure to use the option -nobuild, to avoid deleting the plumed objects before running the tests.
howto/install_with_plumed.1423752678.txt.gz · Last modified: 2020/08/21 10:15 (external edit)