From owner-nwchem-users@emsl.pnl.gov Wed Apr 16 07:16:49 2008 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m3GEGmTi029713 for ; Wed, 16 Apr 2008 07:16:49 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m3GEGlPA029712 for nwchem-users-outgoing-0915; Wed, 16 Apr 2008 07:16:47 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: Throttle X-Ironport-SBRS: 1.9 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AiEBAJimBUhC+Vyud2dsb2JhbACRXAEMBQIFCRSceg X-IronPort-AV: E=Sophos;i="4.25,664,1199692800"; d="scan'208";a="51314704" Message-ID: <48060A47.3000009@hope.edu> Date: Wed, 16 Apr 2008 10:16:39 -0400 From: Paul Van Allsburg User-Agent: Thunderbird 1.5.0.14 (Windows/20071210) MIME-Version: 1.0 To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] nwchem5.1 install error undefined reference with openmpi 1.2.6 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk I just build the standard nwchem5.1 and now would like to build the parallel version. I upgraded my mpi environment to include openmpi1.2.6 with: source /opt/intel/fce/9.1.045/bin/ifortvars.sh source /opt/intel/cce/9.1.049/bin/iccvars.sh ./configure --prefix=/usr/local/openmpi-1.2.6_intel \ --with-tm=/usr/local \ --enable-static \ --disable-shared \ CC=icc \ CXX=icpc \ FC=ifort make all install which installed without a problem. I've made several attempts at compiling nwchem and now I'm at a standstill trying to understand how to resolve all the 'undefined references' Here are the settings I used: NWCHEM_TOP=/home/vanallp/nwchem/5.1/nwchem-5.1;export NWCHEM_TOP NWCHEM_TARGET=LINUX64;export NWCHEM_TARGET cd $NWCHEM_TOP/src NWCHEM_MODULES="all python"; export NWCHEM_MODULES PYTHONHOME=/usr/bin; export PYTHONHOME PYTHONVERSION=2.3; export PYTHONVERSION USE_MPI="y"; export USE_MPI ## commented out - generates unresolved error: LIBMPI=-lopenmpi; export LIBMPI MPI_LIB=/usr/local/openmpi-1.2.6_intel/lib; export MPI_LIB MPI_INCLUDE=/usr/local/openmpi-1.2.6_intel/include; export MPI_INCLUDE source /opt/intel/fce/9.1.045/bin/ifortvars.sh source /opt/intel/cce/9.1.049/bin/iccvars.sh FC=ifort;export FC CC=icc; export CC make nwchem_config make >& make.log This is what fails: ifort -i8 -align -w -g -vec_report3 -O2 -g -Wl,--export-dynamic -L/home/vanallp/nwchem/5.1/nwchem-5.1/lib/LINUX64 -L/home/vanallp/nwchem/5.1/nwchem-5.1/sr c/tools/lib/LINUX64 -o /home/vanallp/nwchem/5.1/nwchem-5.1/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -l driver -ldftgrad -lnwdft -lgradients -lcphf -lesp -lddscf -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltddft -ltce -lbq -lcons -lper fm -lneb -lnwcutil -lpario -lglobal -lma -lpeigs -lperfm -lcons -lbq -lnwcutil -L/usr/bin/lib64/python2.3/config -lpython2.3 -llapack -lblas -larmci -L/us r/local/openmpi-1.2.6_intel/lib -ltcgmsg-mpi -lmpi -lnwcutil -lpthread -lutil -ldl /usr/local/openmpi-1.2.6_intel/lib/libmpi.a(comm_init.o)(.text+0xe2): In function `ompi_comm_allocate': : undefined reference to `opal_class_initialize' /usr/local/openmpi-1.2.6_intel/lib/libmpi.a(comm_init.o)(.text+0x2d8): In function `ompi_comm_finalize': : undefined reference to `opal_output' /usr/local/openmpi-1.2.6_intel/lib/libmpi.a(comm_init.o)(.text+0x965): In function `ompi_comm_init': : undefined reference to `opal_hash_table_t_class' < chop thousand lines > /usr/local/openmpi-1.2.6_intel/lib/libmpi.a(pinfo_create.o)(.text+0x111): In function `MPI_Info_create': : undefined reference to `opal_class_initialize' make: *** [all] Error 1 Thanks, Paul -- Paul Van Allsburg Computational Science & Modeling Facilitator Natural Sciences Division, Hope College 35 East 12th Street Holland, Michigan 49423 616-395-7292 http://www.hope.edu/academic/csm/