[CP2K:4422] PLUMED patch for cp2k

[Hanning Chen]

Dear Ralph,

  Thank you so much !

Best,

Hanning


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
> 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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>>
>
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