[CP2K:8109] missing fortran routines for plumed 1.3 ?

Holger Kruse mail2... at gmail.com
Tue Aug 30 14:06:18 CEST 2016


hmm, ok yes I see, but there have been changes that impact the interface,
e.g. this routine is removed:
SUBROUTINE pbc_cp2k_plumed(x,y,z)

Should be relatively simple to add again by hand.
But then it should work, I guess.
Thanks again

On Tue, Aug 30, 2016 at 1:46 PM, Iain Bethune <ibet... at epcc.ed.ac.uk>
wrote:

> PLUMED 1.3 is definitely in CP2K 3.0 (see https://sourceforge.net/p/
> cp2k/code/HEAD/tree/branches/cp2k-3_0-branch/cp2k/src/metadynamics.F), so
> unless you need any very recent functionality from CP2K, I suggest you use
> that.  Long term, moving to PLUMED 2.0 is the best solution.
>
> - Iain
>
> --
>
> Iain Bethune
> Project Manager, EPCC
>
> Email: ibet... at epcc.ed.ac.uk
> Twitter: @IainBethune @PrimeGrid @CP2Kproject
> Web: http://www2.epcc.ed.ac.uk/~ibethune
> Tel/Fax: +44 (0)131 650 5201/6555
> Mob: +44 (0)7598317015
> Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road, Edinburgh,
> EH9 3FD
>
> > On 30 Aug 2016, at 12:21, Holger Kruse <mail2... at gmail.com> wrote:
> >
> > Hi Iain,
> >
> > thank you for the info! I was guessing something like that.
> >
> > I actually searched for the functions in svn 3.0 trunk already, but it
> seems they have
> > already been dropped then.
> >
> > I do find them in 2.6, though. Not sure yet if we will try it.
> > Maybe my colleagues can be convinced to use plumed2, but they use a
> self-modified plumed 1.3,
> > and would need to re-implement their changes.
> >
> > cheers,
> > Holger
> >
> >
> >
> > On Tue, Aug 30, 2016 at 12:36 PM, Iain Bethune <ibet... at epcc.ed.ac.uk>
> wrote:
> > Hi Holger,
> >
> > Support for PLUMED 1.3 was removed in the current SVN trunk, mainly
> since it is no longer actively developed and supported by the PLUMED
> developers.  They are encouraging all users to move to PLUMED 2.x.  If you
> really need PLUMED 1.3, you can continue to use CP2K 3.0.
> >
> > I updated the version history page (and the PLUMED instructions page) to
> make this clear:  https://www.cp2k.org/version_history
> >
> > Cheers
> >
> > - Iain
> >
> > --
> >
> > Iain Bethune
> > Project Manager, EPCC
> >
> > Email: ibet... at epcc.ed.ac.uk
> > Twitter: @IainBethune @PrimeGrid @CP2Kproject
> > Web: http://www2.epcc.ed.ac.uk/~ibethune
> > Tel/Fax: +44 (0)131 650 5201/6555
> > Mob: +44 (0)7598317015
> > Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road,
> Edinburgh, EH9 3FD
> >
> > > On 30 Aug 2016, at 10:54, HolgerKruse <mail2... at gmail.com> wrote:
> > >
> > > Hi,
> > >
> > > I have a few months old cp2k version from the github mirror, working
> fine without plumed.
> > > Trying to recompile it with plumed 1.3 following the wiki entry gives
> me the following error:
> > >
> > > "undefined reference to `__cell_types_MOD_pbc_cp2k_plumed"
> > >
> > > Looking into the plumed code I find these are wrapper functions for
> fortran code (metadyn.h):
> > > extern "C" void pbc_cp2k_plumed( real*, real*, real* );
> > > extern "C" void __cell_types_MOD_pbc_cp2k_plumed( real*, real*, real*
> );
> > >
> > > But neither of these are present in the cp2k source code, which is
> confusing.
> > > Anyone any ideas?
> > >
> > > Cheers,
> > > Holger
> > >
> > >
> > > --
> > > You received this message because you are subscribed to the Google
> Groups "cp2k" group.
> > > To unsubscribe from this group and stop receiving emails from it, send
> an email to cp2k+uns... at googlegroups.com.
> > > To post to this group, send email to cp... at googlegroups.com.
> > > Visit this group at https://groups.google.com/group/cp2k.
> > > For more options, visit https://groups.google.com/d/optout.
> >
> >
> > --
> > The University of Edinburgh is a charitable body, registered in
> > Scotland, with registration number SC005336.
> >
> > --
> > You received this message because you are subscribed to the Google
> Groups "cp2k" group.
> > To unsubscribe from this group and stop receiving emails from it, send
> an email to cp2k+uns... at googlegroups.com.
> > To post to this group, send email to cp... at googlegroups.com.
> > Visit this group at https://groups.google.com/group/cp2k.
> > For more options, visit https://groups.google.com/d/optout.
> >
> >
> > --
> > You received this message because you are subscribed to the Google
> Groups "cp2k" group.
> > To unsubscribe from this group and stop receiving emails from it, send
> an email to cp2k+uns... at googlegroups.com.
> > To post to this group, send email to cp... at googlegroups.com.
> > Visit this group at https://groups.google.com/group/cp2k.
> > For more options, visit https://groups.google.com/d/optout.
>
>
> --
> The University of Edinburgh is a charitable body, registered in
> Scotland, with registration number SC005336.
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160830/be7700c5/attachment.html>


More information about the CP2K-user mailing list