[CP2K:4422] PLUMED patch for cp2k
chenh... at gmail.com
Mon May 13 17:10:15 CEST 2013
Thank you so much !
On Mon, May 13, 2013 at 3:30 AM, Ralph Koitz <ralph... at gmail.com> wrote:
> 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
> In the meantime I have uploaded a modified version of plumed under the
> following link:
> 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
> 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:
> 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.
> 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.
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