[CP2K:4420] PLUMED patch for cp2k

Ralph Koitz ralph... at gmail.com
Mon May 13 09:30:14 CEST 2013


Dear Hanning Chen,

Thanks for your interest in plumed and its interface to cp2k. I will be in
touch with the plumed developers to integrate the cp2k-related
functionality.

In the meantime I have uploaded a modified version of plumed under the
following link:

https://docs.google.com/file/d/0B2fydPxv8acJRl9BdVRONHVYNEU/edit?usp=sharing


Some brief installation instructions:
  -- get the latest version of cp2k from the svn repository (the code and
makefile are prepared for plumed)
  -- unpack the plumed-1.3 archive somewhere (the metadyn.c/.h are already
updated in that archive)
  -- set the environment variable $plumedir to the root directory of the
plumed distribution
        export plumedir=/users/xyz/plumed-1.3
  -- symlink the plumed/patches/plumedpatch_cp2k.sh into the cp2k src
directory
        ln -s $plumedir/patches/plumedpatch_cp2k.sh cp2k/src/
  -- 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.sh -patch
  -- compile plumed with
        make plumed -j ARCH=... VERSION=popt    PLUMED=yes
  -- test and run


And 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

So far we have only tested it with gfortran on a linux machine.
Let me know if you have any issues.

Regards,
Ralph



On Fri, May 10, 2013 at 5:31 PM, Hanning Chen <chenh... at gmail.com> wrote:

> Dear CP2K developers,
>
>   I am interested in trying the new replica-exchange molecular dynamics
> feature driven by PLUMED.
>  Could someone kindly share the PLUMED patch for cp2k with me? It seems to
> me that the official PLUMED repository does not provide the needed cp2k
> patch file.
>
>   Thanks.
>
> Hanning
>
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