PLUMED patch for cp2k

[Hanning Chen]

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

[Ralph Koitz]

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

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[Hanning Chen]

Dear Ralph,

  Thank you so much !

Best,

Hanning