How to Compile and Install CP2K with PLUMED

CP2K supports the current (2.x) versions of PLUMED. PLUMED 1.3 support is available in CP2K releases 2.4 up to 3.0. Please scroll down to the relevant set of instructions depending on which version you wish to use.

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

PLUMED 2.x

CP2K may be used with PLUMED version 2.x without requiring source code patches - the interface to PLUMED is already included in CP2K in version 2.7 (rev 15615 or later). To build a version of CP2K with PLUMED 2 follow the instructions below:

Download the PLUMED library from http://www.plumed.org/, build and install following the instructions in the PLUMED documentation.

Modify your CP2K arch file to include the following:

include /path/to/your/plumed2.0/installation/lib/plumed/src/lib/Plumed.inc
EXTERNAL_OBJECTS=$(PLUMED_STATIC_DEPENDENCIES)

-D__PLUMED2 should be added to your DFLAGS and -lz -ldl -lstdc++ to your LIBS variable

If using OpenMPI, you will also need to add -lmpi_cxx -lrt to LIBS

It is also possible to build PLUMED as a shared library, in which case instead of using EXTERNAL_OBJECTS simply add -lplumed to the LIBS above.

Finally, build the CP2K binaries as normal:

make -j ARCH=Linux-x86-64-gfortran VERSION=popt

PLUMED 1.3

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/. 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 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 a version (between revisions 14363 / 30-Sep-2014 and 16584 / 04-Feb-2016) of cp2k from the git repository.

git clone https://github.com/cp2k/cp2k.git

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/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 .

./plumedpatch_cp2k.sh -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)/plumed.inc
include $(PLUMEDINC)
EXTERNAL_OBJECTS=$(OBJ_PLUMED)

-D__PLUMED_CP2K should be specified among the DFLAGS and -lstdc++ in the LIBS

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

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.