[CP2K-user] [CP2K:18847] Problems with CP2K+PLUMED build

[Scott Milner]

After successfully building local.psmp architecture of CP2K, I tried to 
install CP2K+PLUMED.  This failed, as I describe below.

1) I built PLUMED from source without errors, using the standard procedure:

     ./configure --prefix=/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe
     make
     make install

2) I created an architecture file local_PLUMED.psmp file by modifying 
local.psmp, with these changes , following the instructions on the cp2k.org 
website
( https://www.cp2k.org/howto:install_with_plumed):

a) lines added at the top

     include 
/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/plumed/src/lib/Plumed.inc
     EXTERNAL_OBJECTS=$(PLUMED_STATIC_DEPENDENCIES)

b) added  -D__PLUMED2 to DFLAGS

c) added  -lz -ldl -lstdc++ to LIBS

d) I am not using OPENMPI, so I did not add -lmpi_cxx -lrt to LIBS

3) Then the make command

     make ARCH=local_PLUMED VERSION=psmp

fails, with errors in which components of PLUMED are not found:

/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/lib/local_PLUMED/psmp/libcp2kmain.a(metadynamics.o): 
In function `metadynamics_mp_metadyn_finalise_plumed_':
/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/src/metadynamics.F:208: 
undefined reference to `plumed_gfinalize'
/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/lib/local_PLUMED/psmp/libcp2kmain.a(metadynamics.o): 
In function `metadynamics_mp_metadyn_integrator_':
/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/src/metadynamics.F:299: 
undefined reference to `plumed_gcmd'
/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/src/metadynamics.F:300: 
undefined reference to `plumed_gcmd'
/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/src/metadynamics.F:301: 
undefined reference to `plumed_gcmd'
/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/src/metadynamics.F:302: 
undefined reference to `plumed_gcmd'
/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/src/metadynamics.F:303: 
undefined reference to `plumed_gcmd'
/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/lib/local_PLUMED/psmp/libcp2kmain.a(metadynamics.o):/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/src/metadynamics.F:304: 
more undefined references to `plumed_gcmd' follow

But the directory
/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/plumed/src/lib/
does contain Plumed.inc, with the following contents:

PLUMED_RUNTIME_LOAD= 
"/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/libplumedWrapper.a" 
-ldl
PLUMED_STATIC_LOAD= 
"/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/libplumed.a" -ldl 
 -lstdc++ -lz -ldl   -rdynamic -Wl,-Bsymbolic -fopenmp
PLUMED_SHARED_LOAD= 
"/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/libplumed.so" -ldl
PLUMED_RUNTIME_DEPENDENCIES=
PLUMED_STATIC_DEPENDENCIES= 
"/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/libplumed.a"
PLUMED_SHARED_DEPENDENCIES= 
"/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/libplumed.so"
PLUMED_FORTRAN= 
"/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/plumed/fortran/plumed.f90"
PLUMED_FORTRAN08= 
"/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/plumed/fortran/plumed_f08.f90"

And the directory 
/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib 
does contain the library libplumed.a;
and libplumed.a does contain the object PlumedStatic.o;
and PlumedStatic.o does contain the missing items:

(base) [stm9 at submit03 lib]$ nm PlumedStatic.o | grep plumed_gcmd
0000000000000eb0 T plumed_gcmd
0000000000000ed0 T plumed_gcmd_safe
(base) [stm9 at submit03 lib]$ nm PlumedStatic.o | grep plumed_gfinalize
0000000000000ee0 T plumed_gfinalize

I have tried modifying local_PLUMED.psmp, by
adding -L/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib to LIBS;
adding -I/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/include to 
CFLAGS and FCFLAGS;
and adding -L/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib to 
LDFLAGS;
with exactly the same errors resulting.


-- 
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+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/a8864437-9ea1-4ce4-a89e-be72380b2511n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230524/5d8d3862/attachment.htm>