<div dir="ltr">hmm, ok yes I see, but there have been changes that impact the interface, e.g. this routine is removed:<div>SUBROUTINE pbc_cp2k_plumed(x,y,z)</div><div> </div><div>Should be relatively simple to add again by hand.</div><div>But then it should work, I guess. </div><div>Thanks again </div></div><div class="gmail_extra"> <div class="gmail_quote">On Tue, Aug 30, 2016 at 1:46 PM, Iain Bethune <<a href="mailto:ibet...@epcc.ed.ac.uk" target="_blank">ibet...@epcc.ed.ac.uk</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">PLUMED 1.3 is definitely in CP2K 3.0 (see <a href="https://sourceforge.net/p/cp2k/code/HEAD/tree/branches/cp2k-3_0-branch/cp2k/src/metadynamics.F" rel="noreferrer" target="_blank">https://sourceforge.net/p/cp2k/code/HEAD/tree/branches/cp2k-3_0-branch/cp2k/src/metadynamics.F</a>), 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: <a href="mailto:ibet...@epcc.ed.ac.uk">ibet...@epcc.ed.ac.uk</a> Twitter: @IainBethune @PrimeGrid @CP2Kproject Web: <a href="http://www2.epcc.ed.ac.uk/~ibethune" rel="noreferrer" target="_blank">http://www2.epcc.ed.ac.uk/~ibethune</a> 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 <div class="HOEnZb"><div class="h5">> On 30 Aug 2016, at 12:21, Holger Kruse <<a href="mailto:mail2...@gmail.com">mail2...@gmail.com</a>> 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 <<a href="mailto:ibet...@epcc.ed.ac.uk">ibet...@epcc.ed.ac.uk</a>> 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: <a href="https://www.cp2k.org/version_history" rel="noreferrer" target="_blank">https://www.cp2k.org/version_history</a> > > Cheers > > - Iain > > -- > > Iain Bethune > Project Manager, EPCC > > Email: <a href="mailto:ibet...@epcc.ed.ac.uk">ibet...@epcc.ed.ac.uk</a> > Twitter: @IainBethune @PrimeGrid @CP2Kproject > Web: <a href="http://www2.epcc.ed.ac.uk/~ibethune" rel="noreferrer" target="_blank">http://www2.epcc.ed.ac.uk/~ibethune</a> > 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 <<a href="mailto:mail2...@gmail.com">mail2...@gmail.com</a>> 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 <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. > > To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. > > Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/group/cp2k</a>. > > For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/optout</a>. > > > -- > 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 <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. > To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. > Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/group/cp2k</a>. > For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/optout</a>. > > > -- > 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 <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. > To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. > Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/group/cp2k</a>. > For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/optout</a>. -- 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 <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/optout</a>. </div></div></blockquote></div> </div>