[CP2K:6877] Compilation problem with PLUMED-2.2b

[Iain Bethune]

Hi Zhiping,

PLUMED 2 support is not in CP2K 2.6, you will need to use the 2.7  
development trunk version.  I realise this was not clear from the  
howto page as later revisions exist in 2.6 due to back-ported bug  
fixes.  I edited the page to make it clear to use CP2K 2.7.  Also  
-D__PLUMED2 is the correct define.  -D__PLUMED_CP2K will get you the  
PLUMED 1.3 interface (hence the undefined symbols that you found).

Cheers
- Iain

Quoting Zhiping <xuzh... at gmail.com> on Fri, 7 Aug 2015 19:53:06 -0700 (PDT):

> Dear developers:
>
> Here have found two problems during the compilation of CP2K (2.6.1, rev
> 15284)  with PLUMED2 (2.2b) support.
>
> 1. The compilation option -D__PLUMED2 should be changed to -D__PLUMED_CP2K
> in the installation instruction page
> (http://www.cp2k.org/howto:install_with_plumed).
>
> 2. Errors were reported on undefined references to 'init_metadyn_' and
> 'meta_force_calculation_'
> although I found some tips on the addition '_' at the end of function names
> from the Quantum Espresso user guide (calling C from Fortran -
> http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node21.html),
> I cannot locate the definition of functions INIT_METADYN and
> META_FORCE_CALCULATION in either CP2K or PLUMED2 - these functions are
> available in PLUMED 1.3.
>
> /home/xuzp/bin/packages/cp2k-2.6.1/lib/linux_gnu/popt/libcp2kmotion.a(md_run.o):
> In function `__md_run_MOD_qs_mol_dyn_low':
>
> md_run.F:(.text+0x2407): undefined reference to `init_metadyn_'
>
> md_run.F:(.text+0x2a83): undefined reference to `init_metadyn_'
>
> /home/xuzp/bin/packages/cp2k-2.6.1/lib/linux_gnu/popt/libcp2kmain.a(metadynamics.o):
> In function `__metadynamics_MOD_metadyn_integrator':
>
> metadynamics.F:(.text+0x9b49): undefined reference to
> `meta_force_calculation_'
>
> collect2: error: ld returned 1 exit status
>
> Please help me to solve the issue #2.
>
> Thank you.
>
> Zhiping
>
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