<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=Windows-1252"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Did you add also </span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">“-lplumed</span><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">” to </span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">LIBS</span><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">? <o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">The toolchain adds </span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">PLUMED_LIBS=”-lplumed -ldl -lstdc++ -lz -ldl”</span><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"> to </span><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">LIBS</span><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Scott Milner <stm9@psu.edu><br> <b>Date: </b>Thursday, 25 May 2023 at 02:09<br> <b>To: </b>cp2k <cp2k@googlegroups.com><br> <b>Subject: </b>[CP2K:18847] Problems with CP2K+PLUMED build<o:p></o:p></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">After successfully building local.psmp architecture of CP2K, I tried to install CP2K+PLUMED. This failed, as I describe below.<o:p></o:p></span></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">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<o:p></o:p></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">( https://www.cp2k.org/howto:install_with_plumed):<o:p></o:p></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><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<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <span style="font-size:11.0pt">c) added -lz -ldl -lstdc++ to LIBS<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">d) I am not using OPENMPI, so I did not add -lmpi_cxx -lrt to LIBS<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><br> 3) Then the make command<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"> 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<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib/plumed/src/lib/<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">does contain Plumed.inc, with the following contents:<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><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 <o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">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;<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">and adding -L/storage/home/stm9/group/SOFTWARE/plumed-2.8.2/exe/lib to LDFLAGS;<br> with exactly the same errors resulting.<o:p></o:p></span></p> </div> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> 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