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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