<div dir="ltr">Hey Michael and Alfio, Thanks for your help! I was finally able to get CP2K 3.0 to compile correctly without errors. I was erroneously using Linux-x86-64-gfortran.popt for compiling. I ended up compiling Linux-x86-64-gfortran.sopt, then Linux-x86-64-gfortran.ssmp, then Linux-x86-64-gfortran.popt, then finally Linux-x86-64-gfortran.psmp, to track down compilation errors and correct them. Here is the contents of Linux-x86-64-gfortran.psmp which compiled successfully with Scalapack, Lapack, Blas, FFTW, LIBINT, and our OpenMPI and OpenMP libraries: 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-gcc/include FFTW_LIB = /usr/local/fftw-3.3.4-gcc/lib LIBINT_INC = /usr/local/libint-1.1.5/include LIBINT_LIB = /usr/local/libint-1.1.5/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 = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\ -fopenmp -ftree-vectorize -funroll-loops\ -mtune=native\ -I$(FFTW_INC) -I$(LIBINT_INC) -I$(ELPA_INC) LDFLAGS = $(FCFLAGS) -static-libgfortran LIBS = $(MPI_LIBRARY_PATH)/libscalapack-gnu.a\ $(FFTW_LIB)/libfftw3.a\ $(FFTW_LIB)/libfftw3_threads.a\ $(LIBINT_LIB)/libderiv.a\ $(LIBINT_LIB)/libint.a\ $(LIBINT_LIB)/libr12.a\ -L$(LAPACK_LIB) -llapack\ -L$(BLAS_LIB) -lblas\ $(ELPA_LIB)/libelpa_openmp.a\ $(ELPA_LIB)/libelpa_openmp.so Please note: the above is what worked for my environment. Thanks again for your assistance! Ben On Tuesday, January 19, 2016 at 11:11:43 AM UTC-7, Michael Banck wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi, On Tue, Jan 19, 2016 at 09:52:43AM -0800, Ben Fotovich wrote: > 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 You are listing the elpa library here, but I though the -L option was for directories. Try without the -L, similar to /usr/local/libint-1.1.4/lib/libint.a. > 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? ELPA3 is actually misleading in my opinion - there are ELPA1 and ELPA2 functions. The ELPA3 define you had to add is only to distinguish between ELPA2 2015.03 and ELPA2 2015.11 - ELPA2b or something might have been clearer. In any case, I don't believe this to be a problem. > Contents of Linux-x86-64-gfortran.popt: [...] > ELPA_LIB = /usr/local/elpa-2015.11.001/lib [...] > 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 See above, this line is wrong and should be fixed. Michael </blockquote></div>