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howto:install_with_plumed

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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 (see www.cp2k.org) A modified version of PLUMED as well as some test input files can be found at: https://drive.google.com/folderview?id=0B2fydPxv8acJY0Noc3ZZVlR0ek0&usp=sharing 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 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 (the is prepared for plumed)

  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

  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_plumed 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/popt. The directory 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)

and -D__PLUMED_CP2K is specified among the DFLAGS.

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

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.1412080745.txt.gz · Last modified: 2014/09/30 12:39 by 130.60.136.214