<div dir="ltr">Hey Alfio and Michael, Thank you for your help! I've gotten much farther with compiling this than before! With that said, I'm not sure the ELPA issue has been fixed: after adding BLAS and LAPACK to LIBS in Linux-x86-64-gfortran.popt (see below for contents of file), I get a new compile error, that seems to reference ELPA2: /usr/local/openmpi-1.8.4/bin/mpif90 -D__FFTW3 -D__LIBINT -D__ELPA3 -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 -D__parallel -D__SCALAPACK -O2 -ffast-math -ffree-form -ffree-line-length-none -ftree-vectorize -funroll-loops -mtune=native -I/usr/local/fftw-3.3.4/include -I/usr/local/libint-1.1.4/include -I/usr/local/elpa-2015.11.001/include/elpa/modules -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Tue Jan 19 10:25:00 MST 2016\"" -D__COMPILE_HOST="\"du-hpc\"" -D__COMPILE_REVISION="\"svn:16458\"" -D__DATA_DIR="\"/root/c/cp2k-3.0/data\"" -L -L/lib64 -L/root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt -o /root/c/cp2k-3.0/exe/Linux-x86-64-gfortran/cp2k_shell.popt cp2k_shell.o -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kinput -lcp2kpw -lcp2kfft -lcp2kdbcsrwrap -ldbcsr -ldbcsrarnoldi -ldbcsrvec -ldbcsrmm -ldbcsrops -ldbcsrbblock -ldbcsrbdist -ldbcsrbase -ldbcsrdata -ldbcsrerr -lmicsmm -lclsmm -lcp2kacc -lcp2kaccmic -lcp2kaccopencl -lcp2kfm -lcp2kcommon -lcp2kmpiwrap -lcp2kgrid -lcp2kbase /usr/local/scalapack-2.0.2-gcc/lib/libscalapack-gnu.a /usr/local/fftw-3.3.4/lib/libfftw3.a /usr/local/libint-1.1.4/lib/libderiv.a /usr/local/libint-1.1.4/lib/libint.a /usr/local/lapack-3.5.0/lib/liblapack.a -L/usr/local/blas-3.5.0/lib/libblas -lblas -L/usr/local/elpa-2015.11.001/lib/libelpa_openmp.a /usr/bin/ld: Warning: size of symbol `build_deriv1_eri' changed from 10368 in /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libcp2kmain.a(hfx_libint_wrapper.o) to 2048 in /usr/local/libint-1.1.4/lib/libderiv.a(init_libderiv.o) /usr/bin/ld: Warning: size of symbol `build_eri' changed from 19208 in /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libcp2kmain.a(hfx_libint_wrapper.o) to 5000 in /usr/local/libint-1.1.4/lib/libint.a(init_libint.o) /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libcp2kfm.a(cp_fm_diag.o): In function `__cp_fm_diag_MOD_choose_eigv_solver': cp_fm_diag.F:(.text+0x3514): undefined reference to `__elpa2_MOD_solve_evp_real_2stage' collect2: error: ld returned 1 exit status Looking in cp2k/src/fm/cp_fm_diag.F, I see these three line, at line 60: #if defined (__ELPA) || defined(__ELPA2) || defined(__ELPA3) USE ELPA2, ONLY: solve_evp_real_2stage #endif Could this be the issue? Contents of Linux-x86-64-gfortran.popt: CC = /usr/local/openmpi-1.8.4/bin/mpicc CPP = FC = /usr/local/openmpi-1.8.4/bin/mpif90 LD = /usr/local/openmpi-1.8.4/bin/mpif90 AR = /usr/bin/ar -r BLAS_LIB = /usr/local/blas-3.5.0/lib LAPACK_LIB = /usr/local/lapack-3.5.0/lib ELPA_LIB = /usr/local/elpa-2015.11.001/lib ELPA_INC = /usr/local/elpa-2015.11.001/include/elpa/modules FFTW_INC = /usr/local/fftw-3.3.4/include FFTW_LIB = /usr/local/fftw-3.3.4/lib LIBINT_INC = /usr/local/libint-1.1.4/include LIBINT_LIB = /usr/local/libint-1.1.4/lib MPI_LIBRARY_PATH = /usr/local/scalapack-2.0.2-gcc/lib DFLAGS = -D__FFTW3 -D__LIBINT -D__ELPA3\ -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\ -D__parallel -D__SCALAPACK CPPFLAGS = FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\ -ftree-vectorize -funroll-loops\ -mtune=native\ -I$(FFTW_INC) -I$(LIBINT_INC) -I$(ELPA_INC) LDFLAGS = $(FCFLAGS) -L$(LIBINT_PATH) -L${FFTW3_PATH}/lib64 LIBS = $(MPI_LIBRARY_PATH)/libscalapack-gnu.a\ $(FFTW_LIB)/libfftw3.a\ $(LIBINT_LIB)/libderiv.a\ $(LIBINT_LIB)/libint.a\ $(LAPACK_LIB)/liblapack.a\ -L$(BLAS_LIB)/libblas -lblas\ -L$(ELPA_LIB)/libelpa_openmp.a And output of "env" for consistency: MODULE_VERSION_STACK=3.2.6 MANPATH=/usr/local/python/2.7.3/share/man:/usr/local/libpng-1.4.13/share/man:/usr/local/freetype-2.5.3/share/man:/usr/local/openmpi-1.8.4/share/man:/usr/local/gcc-4.9.2/man:/usr/local/gmp-5.0.5/share/info:/usr/local/mpfr-3.1.1/share/doc/mpfr:/usr/local/mpc-1.0.1/share/info:/usr/local/torque/share/man:/usr/local/Modules/3.2.6/share/man:/usr/local/Modules/3.2.6/man HOSTNAME=du-hpc MPICC=/usr/local/openmpi-1.8.4/bin/mpicc SHELL=/bin/bash TERM=xterm HISTSIZE=1000 QTDIR=/usr/lib64/qt-3.3 QTINC=/usr/lib64/qt-3.3/include F90FLAGS=-I/usr/local/gcc-4.9.2/include -L/usr/local/gcc-4.9.2/lib64 USER=root LD_LIBRARY_PATH=/usr/local/fftw-3.3.4/lib:/usr/local/elpa-2015.11.001/lib:/usr/local/scalapack-2.0.2-gcc/lib:/usr/local/lapack-3.5.0/lib:/usr/local/blas-3.5.0/lib:/usr/local/libint-1.1.4/lib:/usr/local/python/2.7.3/lib:/usr/local/libpng-1.4.13/lib:/usr/local/freetype-2.5.3/lib:/usr/local/openmpi-1.8.4/lib:/usr/local/openmpi-1.8.4/lib/openmpi:/usr/local/openmpi-1.8.4/lib/pkgconfig:/usr/local/gcc-4.9.2/lib64:/usr/local/gmp-5.0.5/lib:/usr/local/mpfr-3.1.1/lib:/usr/local/mpc-1.0.1/lib:/usr/local/maui/lib:/usr/local/torque/lib LS_COLORS=no=00:fi=00:di=00;34:ln=00;36:pi=40;33:so=00;35:bd=40;33;01:cd=40;33;01:or=01;05;37;41:mi=01;05;37;41:ex=00;32:*.cmd=00;32:*.exe=00;32:*.com=00;32:*.btm=00;32:*.bat=00;32:*.sh=00;32:*.csh=00;32:*.tar=00;31:*.tgz=00;31:*.arj=00;31:*.taz=00;31:*.lzh=00;31:*.zip=00;31:*.z=00;31:*.Z=00;31:*.gz=00;31:*.bz2=00;31:*.bz=00;31:*.tz=00;31:*.rpm=00;31:*.cpio=00;31:*.jpg=00;35:*.gif=00;35:*.bmp=00;35:*.xbm=00;35:*.xpm=00;35:*.png=00;35:*.tif=00;35: CXXFLAGS=-I/usr/local/gcc-4.9.2/include -L/usr/local/gcc-4.9.2/lib64 CPP=/usr/local/openmpi-1.8.4/bin/ MODULE_VERSION=3.2.6 MAIL=/var/spool/mail/root PATH=/usr/local/elpa-2015.11.001/bin:/usr/local/python/2.7.3/bin:/usr/local/libpng-1.4.13/bin:/usr/local/freetype-2.5.3/bin:/usr/local/openmpi-1.8.4/bin:/usr/local/gcc-4.9.2/bin:/usr/local/maui/bin:/usr/local/maui/sbin:/usr/local/torque/bin:/usr/local/torque/sbin:/usr/local/Modules/3.2.6/bin:/usr/lib64/qt-3.3/bin:/usr/local/sbin:/usr/local/bin:/sbin:/bin:/usr/sbin:/usr/bin:/aspendata/sbin:/root/bin LD_RUN_PATH=/usr/local/gcc-4.9.2/lib64 F90=/usr/local/gcc-4.9.2/bin/gfortran PWD=/root/c/cp2k-3.0/arch _LMFILES_=/usr/local/Modules/modulefiles/null:/usr/local/Modules/modulefiles/modules:/usr/local/Modules/modulefiles/tools/torque-maui:/usr/local/Modules/modulefiles/tools/mpc-1.0.1:/usr/local/Modules/modulefiles/tools/mpfr-3.1.1:/usr/local/Modules/modulefiles/tools/gmp-5.0.5:/usr/local/Modules/modulefiles/compilers64/gcc-4.9.2:/usr/local/Modules/modulefiles/mpi2/openmpi-1.8.4-GCC.64.IB:/usr/local/Modules/modulefiles/tools/freetype-2.5.3:/usr/local/Modules/modulefiles/tools/libpng-1.4.13:/usr/local/Modules/modulefiles/tools/python-2.7.3:/usr/local/Modules/modulefiles/tools/libint-1.1.4:/usr/local/Modules/modulefiles/tools/blas-3.5.0:/usr/local/Modules/modulefiles/tools/lapack-3.5.0:/usr/local/Modules/modulefiles/tools/scalapack-2.0.2-gcc:/usr/local/Modules/modulefiles/tools/elpa-2015.11.001:/usr/local/Modules/modulefiles/tools/fftw-3.3.4-gcc LANG=en_US.UTF-8 MODULEPATH=/usr/local/Modules/versions:/usr/local/Modules/$MODULE_VERSION/modulefiles:/usr/local/Modules/modulefiles: LOADEDMODULES=null:modules:tools/torque-maui:tools/mpc-1.0.1:tools/mpfr-3.1.1:tools/gmp-5.0.5:compilers64/gcc-4.9.2:mpi2/openmpi-1.8.4-GCC.64.IB:tools/freetype-2.5.3:tools/libpng-1.4.13:tools/python-2.7.3:tools/libint-1.1.4:tools/blas-3.5.0:tools/lapack-3.5.0:tools/scalapack-2.0.2-gcc:tools/elpa-2015.11.001:tools/fftw-3.3.4-gcc F77=/usr/local/gcc-4.9.2/bin/gfortran F77FLAGS=-I/usr/local/gcc/4.9.2-include -L/usr/local/gcc-4.9.2/lib64 CXX=/usr/local/openmpi-1.8.4/bin/mpic++ SSH_ASKPASS=/usr/libexec/openssh/gnome-ssh-askpass HISTCONTROL=ignoredups SHLVL=1 HOME=/root GCCHOME=/usr/local/gcc-4.9.2 CFLAGS=-I/usr/local/gcc-4.9.2/include -L/usr/local/gcc-4.9.2/lib64 MPIHOME=/usr/local/openmpi-1.8.4 FC=/usr/local/openmpi-1.8.4/bin/mpif90 LOGNAME=root QTLIB=/usr/lib64/qt-3.3/lib CVS_RSH=ssh MODULESHOME=/usr/local/Modules/3.2.6 LESSOPEN=||/usr/bin/lesspipe.sh %s CC=/usr/local/openmpi-1.8.4/bin/mpicc DISPLAY=localhost:11.0 INCLUDE=/usr/local/elpa-2015.11.001/include:/usr/local/libint-1.1.4/include/libint:/usr/local/libint-1.1.4/include/libderiv:/usr/local/libint-1.1.4/include/libr12:/usr/local/python/2.7.3/include/python2.7:/usr/local/libpng-1.4.13/include:/usr/local/freetype-2.5.3/include/freetype2:/usr/local/openmpi-1.8.4/include:/usr/local/gmp-5.0.5/include:/usr/local/mpfr-3.1.1/include:/usr/local/mpc-1.0.1/include G_BROKEN_FILENAMES=1 FFLAGS=-I/usr/local/gcc-4.9.2/include -L/usr/local/gcc-4.9.2/lib64 XAUTHORITY=/root/.xauthpaXwBQ _=/bin/env OLDPWD=/root/c/cp2k-3.0 Thanks for your assistance! Ben On Saturday, January 16, 2016 at 6:29:04 AM UTC-7, Alfio Lazzaro wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Hi Ben,</div><div>it seems that ELPA problem is fixed. Now you are missing BLAS library linking, indeed I don't see the library in LIBS inside your arch file.</div><div>I think your directory is</div><div> </div><div>/usr/local/blas-3.5.0/lib </div><div> </div><div>and the library should be -lrefblas</div><div> </div><div>Alfio</div> Il giorno venerdì 15 gennaio 2016 17:23:08 UTC+1, Ben Fotovich ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hey Michael, When I modify cp2k-3.0/arch/Linux-x86-64-gfortran.popt and change -D__ELPA2 to -D__ELPA3, below is what happens when I try to compile: /usr/local/openmpi-1.8.4/bin/mpif90 -D__FFTW3 -D__LIBINT -D__ELPA3 -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 -D__parallel -D__SCALAPACK -O2 -ffast-math -ffree-form -ffree-line-length-none -ftree-vectorize -funroll-loops -mtune=native -I/usr/local/fftw-3.3.4/include -I/usr/local/libint-1.1.4/include -I/usr/local/elpa-2015.11.001/include/elpa/modules -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Fri Jan 15 09:11:28 MST 2016\"" -D__COMPILE_HOST="\"du-hpc\"" -D__COMPILE_REVISION="\"svn:16458\"" -D__DATA_DIR="\"/root/c/cp2k-3.0/data\"" -L -L/lib64 -L/root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt -o /root/c/cp2k-3.0/exe/Linux-x86-64-gfortran/dbcsr_performance_driver.popt dbcsr_performance_driver.o -ldbcsr -ldbcsrarnoldi -ldbcsrvec -ldbcsrmm -ldbcsrops -ldbcsrbblock -ldbcsrbdist -ldbcsrbase -ldbcsrdata -ldbcsrerr -lcp2kmpiwrap -lmicsmm -lclsmm -lcp2kacc -lcp2kaccmic -lcp2kaccopencl -lcp2kbase /usr/local/scalapack-2.0.2-gcc/lib/libscalapack-gnu.a /usr/local/fftw-3.3.4/lib/libfftw3.a /usr/local/libint-1.1.4/lib/libderiv.a /usr/local/libint-1.1.4/lib/libint.a -L/usr/local/elpa-2015.11.001/lib/libelpa_openmp.a /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsr.a(dbcsr_test_methods.o): In function `__dbcsr_test_methods_MOD_dbcsr_make_random_matrix': dbcsr_test_methods.F:(.text+0x1198): undefined reference to `dlarnv_' /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrmm.a(dbcsr_mm_hostdrv.o): In function `__dbcsr_mm_hostdrv_MOD_blas_process_mm_stack_s': dbcsr_mm_hostdrv.F:(.text+0x98): undefined reference to `sgemm_' dbcsr_mm_hostdrv.F:(.text+0x109): undefined reference to `sgemm_' dbcsr_mm_hostdrv.F:(.text+0x175): undefined reference to `sgemm_' dbcsr_mm_hostdrv.F:(.text+0x1cb): undefined reference to `sgemm_' /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrmm.a(dbcsr_mm_hostdrv.o): In function `__dbcsr_mm_hostdrv_MOD_blas_process_mm_stack_d': dbcsr_mm_hostdrv.F:(.text+0x288): undefined reference to `dgemm_' dbcsr_mm_hostdrv.F:(.text+0x2f9): undefined reference to `dgemm_' dbcsr_mm_hostdrv.F:(.text+0x365): undefined reference to `dgemm_' dbcsr_mm_hostdrv.F:(.text+0x3bb): undefined reference to `dgemm_' /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrmm.a(dbcsr_mm_hostdrv.o): In function `__dbcsr_mm_hostdrv_MOD_blas_process_mm_stack_c': dbcsr_mm_hostdrv.F:(.text+0x478): undefined reference to `cgemm_' dbcsr_mm_hostdrv.F:(.text+0x4e9): undefined reference to `cgemm_' dbcsr_mm_hostdrv.F:(.text+0x555): undefined reference to `cgemm_' dbcsr_mm_hostdrv.F:(.text+0x5ab): undefined reference to `cgemm_' /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrmm.a(dbcsr_mm_hostdrv.o): In function `__dbcsr_mm_hostdrv_MOD_blas_process_mm_stack_z': dbcsr_mm_hostdrv.F:(.text+0x678): undefined reference to `zgemm_' dbcsr_mm_hostdrv.F:(.text+0x6ff): undefined reference to `zgemm_' dbcsr_mm_hostdrv.F:(.text+0x77e): undefined reference to `zgemm_' dbcsr_mm_hostdrv.F:(.text+0x7e6): undefined reference to `zgemm_' /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrops.a(dbcsr_blas_operations.o): In function `__dbcsr_blas_operations_MOD_dbcsr_lapack_larnv': dbcsr_blas_operations.F:(.text+0x227): undefined reference to `slarnv_' dbcsr_blas_operations.F:(.text+0x301): undefined reference to `dlarnv_' /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrops.a(dbcsr_operations.o): In function `__dbcsr_operations_MOD_dbcsr_trace_ab_d': dbcsr_operations.F:(.text+0x13b7): undefined reference to `ddot_' dbcsr_operations.F:(.text+0x1445): undefined reference to `cdotu_' dbcsr_operations.F:(.text+0x1833): undefined reference to `zdotu_' dbcsr_operations.F:(.text+0x18e3): undefined reference to `sdot_' /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrops.a(dbcsr_operations.o): In function `__dbcsr_operations_MOD_dbcsr_trace_ab_c': dbcsr_operations.F:(.text+0x2726): undefined reference to `ddot_' dbcsr_operations.F:(.text+0x27d0): undefined reference to `ddot_' dbcsr_operations.F:(.text+0x28ae): undefined reference to `cdotu_' dbcsr_operations.F:(.text+0x2985): undefined reference to `cdotu_' dbcsr_operations.F:(.text+0x2dbd): undefined reference to `zdotu_' dbcsr_operations.F:(.text+0x2e70): undefined reference to `zdotu_' dbcsr_operations.F:(.text+0x2f56): undefined reference to `sdot_' dbcsr_operations.F:(.text+0x300f): undefined reference to `sdot_' /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrops.a(dbcsr_operations.o): In function `__dbcsr_operations_MOD_dbcsr_trace_ab_s': dbcsr_operations.F:(.text+0x4590): undefined reference to `ddot_' dbcsr_operations.F:(.text+0x4624): undefined reference to `cdotu_' dbcsr_operations.F:(.text+0x4a42): undefined reference to `zdotu_' dbcsr_operations.F:(.text+0x4afd): undefined reference to `sdot_' /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrops.a(dbcsr_operations.o): In function `__dbcsr_operations_MOD_dbcsr_trace_ab_z': dbcsr_operations.F:(.text+0x5fb5): undefined reference to `ddot_' dbcsr_operations.F:(.text+0x606b): undefined reference to `ddot_' dbcsr_operations.F:(.text+0x6136): undefined reference to `cdotu_' dbcsr_operations.F:(.text+0x6577): undefined reference to `zdotu_' dbcsr_operations.F:(.text+0x663e): undefined reference to `zdotu_' dbcsr_operations.F:(.text+0x670d): undefined reference to `sdot_' dbcsr_operations.F:(.text+0x67cf): undefined reference to `sdot_' /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrops.a(dbcsr_operations.o): In function `__dbcsr_operations_MOD_dbcsr_filter_anytype': dbcsr_operations.F:(.text+0xd57f): undefined reference to `dznrm2_' dbcsr_operations.F:(.text+0xd6bf): undefined reference to `sdot_' dbcsr_operations.F:(.text+0xd79c): undefined reference to `ddot_' dbcsr_operations.F:(.text+0xd89f): undefined reference to `scnrm2_' /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrops.a(dbcsr_operations.o): In function `__dbcsr_operations_MOD_dbcsr_init_random': dbcsr_operations.F:(.text+0x11955): undefined reference to `dlarnv_' dbcsr_operations.F:(.text+0x11a7f): undefined reference to `dcopy_' dbcsr_operations.F:(.text+0x11b3c): undefined reference to `dcopy_' /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrbblock.a(dbcsr_block_access.o): In function `__dbcsr_block_access_MOD_dbcsr_put_block_c': dbcsr_block_access.F:(.text+0x6de): undefined reference to `ccopy_' dbcsr_block_access.F:(.text+0x1563): undefined reference to `caxpy_' dbcsr_block_access.F:(.text+0x1c4c): undefined reference to `caxpy_' dbcsr_block_access.F:(.text+0x1d23): undefined reference to `ccopy_' /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrbblock.a(dbcsr_block_access.o): In function `__dbcsr_block_access_MOD_dbcsr_put_block_s': dbcsr_block_access.F:(.text+0x3025): undefined reference to `scopy_' dbcsr_block_access.F:(.text+0x3cf0): undefined reference to `saxpy_' dbcsr_block_access.F:(.text+0x431d): undefined reference to `saxpy_' dbcsr_block_access.F:(.text+0x43f9): undefined reference to `scopy_' /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrbblock.a(dbcsr_block_access.o): In function `__dbcsr_block_access_MOD_dbcsr_put_block_z': dbcsr_block_access.F:(.text+0x5661): undefined reference to `zcopy_' dbcsr_block_access.F:(.text+0x63e6): undefined reference to `zaxpy_' dbcsr_block_access.F:(.text+0x6ab7): undefined reference to `zaxpy_' dbcsr_block_access.F:(.text+0x6b8f): undefined reference to `zcopy_' /root/c/cp2k-3.0/lib/Linux-x86-64-gfortran/popt/libdbcsrbblock.a(dbcsr_block_access.o): In function `__dbcsr_block_access_MOD_dbcsr_put_block_d': dbcsr_block_access.F:(.text+0x7d6a): undefined reference to `dcopy_' dbcsr_block_access.F:(.text+0x88d8): undefined reference to `daxpy_' dbcsr_block_access.F:(.text+0x8edd): undefined reference to `daxpy_' dbcsr_block_access.F:(.text+0x8fb9): undefined reference to `dcopy_' /usr/local/scalapack-2.0.2-gcc/lib/libscalapack-gnu.a(clarnv.o): In function `clarnv_': clarnv.f:(.text+0x7a): undefined reference to `slaruv_' clarnv.f:(.text+0x169): undefined reference to `slaruv_' /usr/local/scalapack-2.0.2-gcc/lib/libscalapack-gnu.a(zlarnv.o): In function `zlarnv_': zlarnv.f:(.text+0x7f): undefined reference to `dlaruv_' zlarnv.f:(.text+0x165): undefined reference to `dlaruv_' collect2: error: ld returned 1 exit status make[3]: *** [/root/c/cp2k-3.0/exe/Linux-x86-64-gfortran/dbcsr_performance_driver.popt] Error 1 Thanks! Ben On Friday, January 15, 2016 at 2:52:05 AM UTC-7, Michael wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi, g On Thu, Jan 14, 2016 at 02:14:24PM -0800, Ben Fotovich wrote: > I spoke too soon! > > Looking in elpa/src/elpa_c_interface.F90 > Line 117 shows: > > function solve_elpa2_evp_real_wrapper(na, nev, ncols, a, lda, ev, q, ldq, > nblk, & > mpi_comm_rows, mpi_comm_cols, > mpi_comm_all, & > THIS_REAL_ELPA_KERNEL_API, > useQR) & > result(success) > bind(C,name="elpa_solve_evp_real_2stage") > > and line 141 shows: > > successFortran = solve_evp_real_2stage(na, nev, a, lda, ev, q, ldq, nblk, > mpi_comm_rows, mpi_comm_cols, mpi_comm_all, & > THIS_REAL_ELPA_KERNEL_API, > useQRFortran) > > I may be misreading, but this looks like it is slightly different than what > was called from the CP2K code. Thoughts? Indeed, ELPA changed interface between 2015.05 and 2015.11. As you are using 2015.11, you should defined -D__ELPA3 instead of -D__ELPA2 I believe, does that work? Michael </blockquote></div></blockquote></div></blockquote></div>