After successfully building local.psmp architecture of CP2K, I tried to install CP2K+PLUMED.  This failed, as I describe below.<div><div><br /></div><div>1) I built PLUMED from source without errors, using the standard procedure:<br /><br />     ./configure --prefix=/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe<br />     make<br />     make install<br /><br />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<div>( https://www.cp2k.org/howto:install_with_plumed):</div><br />a) lines added at the top<br /><br />     include /storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/plumed/src/lib/Plumed.inc<br />     EXTERNAL_OBJECTS=$(PLUMED_STATIC_DEPENDENCIES)<br /><br />b) added  -D__PLUMED2 to DFLAGS</div><div><br /></div><div>c) added  -lz -ldl -lstdc++ to LIBS<br /><br /></div><div>d) I am not using OPENMPI, so I did not add -lmpi_cxx -lrt to LIBS</div><div><br />3) Then the make command</div><div><br /></div><div>     make ARCH=local_PLUMED VERSION=psmp<br /><br />fails, with errors in which components of PLUMED are not found:<br /><br />/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/lib/local_PLUMED/psmp/libcp2kmain.a(metadynamics.o): In function `metadynamics_mp_metadyn_finalise_plumed_':<br />/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/src/metadynamics.F:208: undefined reference to `plumed_gfinalize'<br />/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/lib/local_PLUMED/psmp/libcp2kmain.a(metadynamics.o): In function `metadynamics_mp_metadyn_integrator_':<br />/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/src/metadynamics.F:299: undefined reference to `plumed_gcmd'<br />/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/src/metadynamics.F:300: undefined reference to `plumed_gcmd'<br />/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/src/metadynamics.F:301: undefined reference to `plumed_gcmd'<br />/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/src/metadynamics.F:302: undefined reference to `plumed_gcmd'<br />/storage/group/stm9/default/SOFTWARE/cp2k-2023.1-intel/src/metadynamics.F:303: undefined reference to `plumed_gcmd'<br />/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<br /><br />But the directory</div><div>/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/plumed/src/lib/</div><div>does contain Plumed.inc, with the following contents:</div><div><br />PLUMED_RUNTIME_LOAD= "/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/libplumedWrapper.a" -ldl<br />PLUMED_STATIC_LOAD= "/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/libplumed.a" -ldl  -lstdc++ -lz -ldl   -rdynamic -Wl,-Bsymbolic -fopenmp<br />PLUMED_SHARED_LOAD= "/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/libplumed.so" -ldl<br />PLUMED_RUNTIME_DEPENDENCIES=<br />PLUMED_STATIC_DEPENDENCIES= "/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/libplumed.a"<br />PLUMED_SHARED_DEPENDENCIES= "/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/libplumed.so"<br />PLUMED_FORTRAN= "/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/plumed/fortran/plumed.f90"<br />PLUMED_FORTRAN08= "/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/plumed/fortran/plumed_f08.f90"<br /><br />And the directory <br />/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib </div><div>does contain the library libplumed.a;<br />and libplumed.a does contain the object PlumedStatic.o;<br />and PlumedStatic.o does contain the missing items:<br /><br />(base) [stm9@submit03 lib]$ nm PlumedStatic.o | grep plumed_gcmd<br />0000000000000eb0 T plumed_gcmd<br />0000000000000ed0 T plumed_gcmd_safe<br />(base) [stm9@submit03 lib]$ nm PlumedStatic.o | grep plumed_gfinalize<br />0000000000000ee0 T plumed_gfinalize<br /><br />I have tried modifying local_PLUMED.psmp, by<br />adding -L/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib to LIBS;<br />adding -I/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/include to CFLAGS and FCFLAGS;</div><div>and adding -L/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib to LDFLAGS;<br />with exactly the same errors resulting.<br /></div></div><div><br /></div><div><br /></div>

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