Compilation problem with PLUMED-2.2b

Zhiping xuzh... at gmail.com
Sat Aug 8 02:53:06 UTC 2015


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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